source: Tutorials/SeqRefine/SequentialTutorial.htm @ 4271

Last change on this file since 4271 was 4045, checked in by toby, 2 years ago

add autoread of G(r)

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414  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
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"/>
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777        font-size:13.0pt;
778        font-family:"Calibri",sans-serif;
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;
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1371<![endif]-->
1372<meta name=Title content="">
1373<meta name=Keywords content="">
1374<!--[if gte mso 9]><xml>
1375 <o:shapedefaults v:ext="edit" spidmax="1027"/>
1376</xml><![endif]--><!--[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><B>A video version of this tutorial is available at
1390<A href="https://anl.box.com/v/SequentialTutorial" target="_blank">
1391https://anl.box.com/v/SequentialTutorial</A></B></P>
1392 
1393<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1394with a set of closely related models that evolve over the course of the
1395measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1396be performed in three different ways: </p>
1397
1398<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1399text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1400style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1401style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1402differing starting parameters for each histogram</p>
1403
1404<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1405auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1408the same starting parameters for each histogram</p>
1409
1410<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1411text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1412style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1413style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1414the resulting parameters after refinement with a histogram are used as the
1415starting point for the next histogram.</p>
1416
1417<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1418
1419  <p class=MsoNormal>
1420Data for this example will be downloaded with the tutorial, if you used
1421that option to see this page. Otherwise, download file
1422<A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SeqRefine/data/">
1423SeqTut.zip from here</A>.
1424In this example, we will fit a temperature series. Note that
1425it is also possible to fit a temperature series as a combined refinement and,
1426as will be seen, one can still deal with thermal expansion (using the
1427Hydrostatic/Elastic strain terms), but a combined refinement would average the
1428atomic parameters across all temperatures. A sequential refinement allows each
1429data set to determine the atomic parameters; their variation with temperature
1430might be of interest.</p>
1431
1432<p class=MsoNormal>This example assumes that one is already familiar with use
1433of GSAS-II for simple refinements. <span style='mso-bidi-font-size:12.0pt;
1434mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Note that
1435menu entries are listed in bold face below as </span><b style='mso-bidi-font-weight:
1436normal'><span style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;
1437mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>Help/About
1438GSAS-II</span></b><span style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:
1439"Times New Roman";mso-fareast-language:EN-US'>, which lists first the name of
1440the menu (here </span><b style='mso-bidi-font-weight:normal'><span
1441style='mso-bidi-font-size:12.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:
1442"Times New Roman";mso-fareast-language:EN-US'>Help</span></b><span
1443style='mso-bidi-font-size:12.0pt;mso-fareast-font-family:"Times New Roman";
1444mso-fareast-language:EN-US'>) and second the name of the entry in the menu
1445(here </span><b style='mso-bidi-font-weight:normal'><span style='mso-bidi-font-size:
144612.0pt;font-family:"Calibri",sans-serif;mso-fareast-font-family:"Times New Roman";
1447mso-fareast-language:EN-US'>About GSAS-II</span></b><span style='mso-bidi-font-size:
144812.0pt;mso-fareast-font-family:"Times New Roman";mso-fareast-language:EN-US'>).</span>If
1449you have not done so already, start GSAS-II. </p>
1450
1451<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1452
1453<h1>Step 1: Fit a single temperature. </h1>
1454
1455<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1456
1457<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1458style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1459style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1460the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1461mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b>
1462to read the phase information </p>
1463
1464<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1465
1466<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1467style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1468style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1469the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1470bold'>change the file type from<b> “</b></span><b><span style='font-family:
1471"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1472major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1473“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1474major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1475style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1476style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1477mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1478bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1479normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1480major-latin;mso-hansi-theme-font:major-latin'>SeqRefine/data</span></b>).
1481Another dialog window will be created showing all the files in the zip archive.
1482To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1483normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1484major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1485style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1486mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1487– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1488the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1489major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span
1490style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1491style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1492mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1493bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1494mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1495</p>
1496
1497<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1498CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1499
1500<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1501
1502<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1503style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1504style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1505will be asked sequentially for the name for each phase. The defaults (<b
1506style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1507mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1508and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1509mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1510are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1511major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1512style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1513style='mso-spacerun:yes'>  </span></p>
1514
1515<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1516
1517<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1518style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1519style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1520style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1521normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1522major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1523style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1524mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1525to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1526“</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1527major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1528style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1529style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1530mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1531bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1532mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1533(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1534bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1535mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1536</p>
1537
1538<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1539mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
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1541 stroked="f">
1542 <v:stroke joinstyle="miter"/>
1543 <v:formulas>
1544  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1545  <v:f eqn="sum @0 1 0"/>
1546  <v:f eqn="sum 0 0 @1"/>
1547  <v:f eqn="prod @2 1 2"/>
1548  <v:f eqn="prod @3 21600 pixelWidth"/>
1549  <v:f eqn="prod @3 21600 pixelHeight"/>
1550  <v:f eqn="sum @0 0 1"/>
1551  <v:f eqn="prod @6 1 2"/>
1552  <v:f eqn="prod @7 21600 pixelWidth"/>
1553  <v:f eqn="sum @8 21600 0"/>
1554  <v:f eqn="prod @7 21600 pixelHeight"/>
1555  <v:f eqn="sum @10 21600 0"/>
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1559</v:shapetype><v:shape id="Picture_x0020_54" o:spid="_x0000_i1059" type="#_x0000_t75"
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1561 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1562</v:shape><![endif]--><![if !vml]><img width=437 height=347
1563src="SequentialTutorial_files/image001.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
1564
1565<p class=MsoListParagraphCxSpMiddle>You will be shown the first few lines from
1566the file. Confirm that the selected file is correct by <span style='mso-bidi-font-weight:
1567bold'>pressing<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1568mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b>
1569</p>
1570
1571<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1572mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55" o:spid="_x0000_i1058"
1573 type="#_x0000_t75" style='width:274.5pt;height:174.75pt;visibility:visible;
1574 mso-wrap-style:square'>
1575 <v:imagedata src="SequentialTutorial_files/image002.png" o:title=""/>
1576</v:shape><![endif]--><![if !vml]><img width=366 height=233
1577src="SequentialTutorial_files/image002.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
1578
1579<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1580with the matching name (<b style='mso-bidi-font-weight:normal'><span
1581style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1582mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1583
1584<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1585
1586<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1587style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1588style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1589the phases to the data: After reading in the dataset, a window used to select
1590phases is shown.</p>
1591
1592<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1593style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1594 id="Picture_x0020_56" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:217.5pt;
1595 height:228.75pt;visibility:visible;mso-wrap-style:square'>
1596 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1597</v:shape><![endif]--><![if !vml]><img width=290 height=305
1598src="SequentialTutorial_files/image003.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
1599
1600<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
1601both phases and press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1602mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1603style='mso-spacerun:yes'>  </span></p>
1604
1605<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1606
1607<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1608
1609<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1610style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1611style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
1612want to fit the lattice parameters, background, and a phase fraction
1613initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1614are used, we will refine both phase fractions, but constrain their sum to be
1615one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1616the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1617major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span
1618style='mso-bidi-font-weight:bold'>item</span> in the data tree and
1619then in the <b>Select tab</b> menu use the <b>Histogram/Phase</b> <span
1620style='mso-bidi-font-weight:bold'>menu item</span>, and then <span
1621style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1622style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1623mso-hansi-theme-font:major-latin'>Edit Constr./Add</span> </b><b><span
1624style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1625mso-hansi-theme-font:major-latin'>constraint equation</span></b><span
1626style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p>
1627
1628<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
1629
1630<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1631style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1633of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1634mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1635to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1636the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1637"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1638major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1639normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1640major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1641style='font-family:Courier'>,</span> would work too) </p>
1642
1643<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1644mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57" o:spid="_x0000_i1056"
1645 type="#_x0000_t75" style='width:6in;height:188.25pt;visibility:visible;
1646 mso-wrap-style:square'>
1647 <v:imagedata src="SequentialTutorial_files/image004.png" o:title=""/>
1648</v:shape><![endif]--><![if !vml]><img width=576 height=251
1649src="SequentialTutorial_files/image062.png" v:shapes="Picture_x0020_57"><![endif]></span><span
1650style='mso-spacerun:yes'> </span></p>
1651
1652<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1653style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1654style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1655mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1656style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif;
1657mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1658all phases (</span><b style='mso-bidi-font-weight:normal'><span
1659style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1660mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1661"Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1662
1663<p class=MsoListParagraphCxSpMiddle><span style='font-family:"Cambria",serif;
1664mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
1665 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:6in;height:174pt;
1666 visibility:visible;mso-wrap-style:square'>
1667 <v:imagedata src="SequentialTutorial_files/image006.png" o:title=""/>
1668</v:shape><![endif]--><![if !vml]><img width=576 height=232
1669src="SequentialTutorial_files/image006.png" v:shapes="Picture_x0020_58"><![endif]></span><span
1670style='font-family:"Cambria",serif'><o:p></o:p></span></p>
1671
1672<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1673forces the sum to be 1. (If the desired sum was different or different
1674multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1675style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1676mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1677
1678<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1679mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1054"
1680 type="#_x0000_t75" style='width:6in;height:171pt;visibility:visible;
1681 mso-wrap-style:square'>
1682 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1683</v:shape><![endif]--><![if !vml]><img width=576 height=228
1684src="SequentialTutorial_files/image063.png" v:shapes="Picture_x0020_59"><![endif]></span></p>
1685
1686<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1687
1688<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1689style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1690style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1691we select the variables to refine. </p>
1692
1693<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1694
1695<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1696the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1697style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1698mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1699bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
1700mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1701cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1702style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1703mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1704tab). (On a Mac you will likely need to click on the triangle to the left of
1705the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1706mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1707entry to “open” the tree item). We also want to refine the phase fraction for
1708this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1710mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1711bold'>tab </span>and <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1713mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1714style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1715style='mso-spacerun:yes'>  </span></p>
1716
1717<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1718mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_60" o:spid="_x0000_i1053"
1719 type="#_x0000_t75" style='width:6in;height:252.75pt;visibility:visible;
1720 mso-wrap-style:square'>
1721 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1722</v:shape><![endif]--><![if !vml]><img width=576 height=337
1723src="SequentialTutorial_files/image064.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
1724
1725<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1726style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1727mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1728by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1729tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1730style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1731mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1732bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1734mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1735want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1736bold'>select the </span><b><span style='font-family:"Calibri",sans-serif;
1737mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1738style='mso-bidi-font-weight:bold'>tab </span>and <span style='mso-bidi-font-weight:
1739bold'>click on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1740mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1741fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1742that to be refined.<span style='mso-spacerun:yes'>  </span>Also <span
1743style='mso-bidi-font-weight:bold'>click on the single<b> </b></span><b><span
1744style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1745mso-hansi-theme-font:major-latin'>microstrain</span></b> (isotropic) term for
1746this second phase.</p>
1747
1748<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1749
1750<p class=MsoListParagraphCxSpMiddle>Also <span style='mso-bidi-font-weight:
1751bold'>select<b> </b>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1752mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span>
1753</b><span style='mso-bidi-font-weight:bold'>entry</span> under <b
1754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1755mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1756OH_00.fxye Bank 1</span></b> in the GSAS-II data tree (for a Mac, you will
1757likely need to click on the triangle to the left of the entry to “open” the
1758tree item.) Confirm that <b style='mso-bidi-font-weight:normal'><span
1759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1760mso-hansi-theme-font:major-latin'>Background function</span></b> should already
1761be set as <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1762mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b>
1763and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1764mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1765flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1766style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1767mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1768bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1769mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1770to introduce more background terms. </p>
1771
1772<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1773
1774<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1775style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1776mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1777Parameters</span></b> entry should already be set as refined by default, but you
1778may want to confirm this.</p>
1779
1780<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1781
1782<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1783these data is spurious. It is known to arise from the kapton window in the
1784cryostat used for sample cooling; this was confirmed by collecting data without
1785a sample. We could model this peak, but it is easier to simply drop the data
1786below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1787normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1789mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1790bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1792mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1794mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/New</span></b>
1795box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1797mso-hansi-theme-font:major-latin'>4.5</span>.<o:p></o:p></b></p>
1798
1799<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1800
1801<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1802style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1803style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1804style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1805"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1806major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1807main GSAS-II menu item</span> to initiate the refinement. Since the project has
1808not been saved, you will be asked to select a name (and optionally a directory)
1809for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1810file name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Cambria",serif;
1811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SeqTut.gpx</span></b>
1812is assumed here. The refinement progresses quickly to a Rw of ~17%. </p>
1813
1814<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1815
1816<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1817style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1818style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>There
1819are several additional variables that should now be added. One should always
1820refine a sample displacement parameter (or rarely one refines a zero correction.) In this
1821case, the best choice is to <span style='mso-bidi-font-weight:bold'>add the<b> </b></span><b><span
1822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1823mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1824style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight:
1825normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1826major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b> section
1827of histogram <b style='mso-bidi-font-weight:normal'><span style='font-family:
1828"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1829major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a data range &gt;&gt;90
1830degrees is needed before the Sample Y displ. term can be included). Set the <b
1831style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1832mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
1833major-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
1834normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1835major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>1000</span></b>.
1836Note that since this instrument is very well characterized, there is no need to
1837refine any of the instrumental terms. </p>
1838
1839<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1840
1841<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1842mso-no-proof:yes'>Selecting</span><b> </b><span style='mso-bidi-font-weight:
1843bold'>the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1844mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
1845OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:bold'>entry</span>
1846shows the “Rietveld plot” and zooming in on different regions of the pattern
1847provides insight on how the fit could be improved. You can alter the view to
1848show the square root of the intensity (use the ‘<b style='mso-bidi-font-weight:
1849normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1850major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’ key to toggle
1851this). The background is not well fit in the low angle range and examination
1852shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more
1853easily fit by adding a background peak than extra terms to the background
1854function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1855style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1856mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1857bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1858style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1859mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1860style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1861"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1862major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1863bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1864mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1865style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1866the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1867style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1868mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1869center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1870mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1871degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1872style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1873mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1874bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif;
1875mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1876style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1877style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1878style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1879click on another box to ensure that input is recorded.</p>
1880
1881<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1882mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1052"
1883 type="#_x0000_t75" style='width:6in;height:223.5pt;visibility:visible;
1884 mso-wrap-style:square'>
1885 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1886</v:shape><![endif]--><![if !vml]><img width=576 height=298
1887src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_62"><![endif]></span></p>
1888
1889<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1890add the position of this peak to the fit. </p>
1891
1892<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1893
1894<p class=MsoListParagraphCxSpMiddle>While in other projects I might postpone
1895this until later, we can also start on improving the peak fit. We will do this
1896by varying the sample broadening for the major phase (since the instrumental
1897terms are very good.) <span style='mso-bidi-font-weight:bold'>Select the first
1898phase (</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1899major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
1900style='mso-bidi-font-weight:bold'>)</span> and its <b><span style='font-family:
1901"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1902major-latin'>Data</span> </b><span style='mso-bidi-font-weight:bold'>tab</span>,
1903<span style='mso-bidi-font-weight:bold'>click on the </span><b><span
1904style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1905mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span style='mso-bidi-font-weight:
1906bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1907major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
1908style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
1909fit.<span style='mso-spacerun:yes'>  </span></p>
1910
1911<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1912
1913<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1914repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1915improve to a wR of &lt;16%.</p>
1916
1917<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1918
1919<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1920style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1921style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1922can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
1923style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1924mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
1925bold'>) for the background peak</span> in the refinement. Do this at the <b
1926style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1927mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
1928item, as before. Be sure to click on some other box after clicking on the
1929refine flag, so that the setting is recorded. </p>
1930
1931<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1932
1933<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1934the peak widths are still not as well fit as desired. Since strain broadening
1935seems more significant that sample broadening, we could use an anisotropic
1936strain model. Rather than choosing the relatively complex generalized model, we
1937can introduce only two terms with the uniaxial model.<span
1938style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1939direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
1940normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1941major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1943mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1944tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1946mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
1947style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1948mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
1949model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
1950style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1951mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
1952bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
1953mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
1954style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1955mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
1956. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
1957style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1958mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
1959bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1960major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p>
1961
1962<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1963
1964<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
1965drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
1966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
1967mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
1968that the goodness of fit (GOF) is 1.08 (corresponding to a reduced <b
1969style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1970color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1971While atomic parameters could now be refined, as shown in the plot, this is
1972clearly a good enough place to start refinement with all the datasets. </p>
1973
1974<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1975mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_63" o:spid="_x0000_i1051"
1976 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
1977 mso-wrap-style:square'>
1978 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1979</v:shape><![endif]--><![if !vml]><img width=576 height=494
1980src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
1981
1982<h1>Step 2: Prepare for sequential fit. </h1>
1983
1984<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1985
1986<p class=MsoNormal>There is one significant difference between fitting a
1987sequence of datasets versus fitting a single data set. Rather than fitting
1988lattice constants (for which there will be only one set for each phase in the
1989entire refinement), we will use the Hydrostatic/Elastic strain terms
1990(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
1991These items describe the change in lattice parameters and appear in the Phase
1992Data tab, where there is a set for each histogram assigned to the phase. We
1993will make a switch to use this for the current dataset, in preparation for the
1994sequential refinement with all datasets. </p>
1995
1996<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1997
1998<p class=MsoNormal>Also at this point we will temporarily remove variables that
1999could make the fit diverge as the lattice constants shift. As an example, when
2000initially fitting a model with peaks that overlap with the observed peaks, but
2001not very well, the fit might be improved by a change in the phase fractions
2002(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
2003than appropriate, these changes are improbable and could result in a model that
2004is less correct than the starting point but still be a local LS minimum. In
2005such cases the best-fit model may never be found. Accordingly, we will turn off
2006refinement of all parameters except those that determine peak positions (the
2007Dxx terms) and the overall scale factor. We might include the background terms
2008since they are unlikely to affect convergence. </p>
2009
2010<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
2011
2012<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2013style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2014style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2015style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
2016style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2017mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
2018bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2019mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
2020</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
2021style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2022mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
2023cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
2024refinement</span>. </p>
2025
2026<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2027style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2028 id="Picture_x0020_64" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:6in;
2029 height:164.25pt;visibility:visible;mso-wrap-style:square'>
2030 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
2031</v:shape><![endif]--><![if !vml]><img width=576 height=219
2032src="SequentialTutorial_files/image067.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
2033
2034<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2035
2036<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2037style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2038style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
2039the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2040mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2041tab, select <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
2042style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2043mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
2044bold'>, </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2045major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2046style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif;
2047mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
2048style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
2049terms. While here, to simplify convergence for the sequential refinement, where
2050lattice constants change significantly, <B>turn
2051off</B> the refinement of the <b>three size and mustrain terms and the phase fraction</b>.
2052The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2053mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
2054window should look something like</p>
2055
2056<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2057style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2058 id="Picture_x0020_65" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:6in;
2059 height:346.5pt;visibility:visible;mso-wrap-style:square'>
2060 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
2061</v:shape><![endif]--><![if !vml]><img width=576 height=462
2062src="SequentialTutorial_files/image068.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
2063
2064<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2065
2066<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2067style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2068style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2069style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
2070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2071mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
2072and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2073major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
2074style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
2075style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2076mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
2077style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
2078
2079<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2080
2081<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif;
2082mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2083style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
2084bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif;
2085mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
2086style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif;
2087mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
2088style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
2089"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2090major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
2091to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
2092off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
2093</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
2094style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2095mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
2096CuO &#946;* angle), but we do not expect this to change much and expect the
2097refinement to be relatively insensitive to this, due to the small number of CuO
2098peaks that are in the pattern.)</p>
2099
2100<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2101
2102<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2103mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_66" o:spid="_x0000_i1048"
2104 type="#_x0000_t75" style='width:6in;height:303pt;visibility:visible;
2105 mso-wrap-style:square'>
2106 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
2107</v:shape><![endif]--><![if !vml]><img width=576 height=404
2108src="SequentialTutorial_files/image069.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
2109
2110<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2111
2112<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2113style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2114style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
2115at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
2116background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
2117normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2118major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the
2119histogram tree item and removing checks from all items (be sure to click
2120elsewhere in the window before going on to the next step.) </p>
2121
2122<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2123
2124<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2125mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_67" o:spid="_x0000_i1047"
2126 type="#_x0000_t75" style='width:6in;height:211.5pt;visibility:visible;
2127 mso-wrap-style:square'>
2128 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
2129</v:shape><![endif]--><![if !vml]><img width=576 height=282
2130src="SequentialTutorial_files/image070.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
2131
2132<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2133
2134<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
2135Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
2136style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2137mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
2138style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
2139style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2140mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2141Parameters</span></b> item in the histogram entries.</p>
2142
2143<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2144mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1046"
2145 type="#_x0000_t75" style='width:6in;height:285.75pt;visibility:visible;
2146 mso-wrap-style:square'>
2147 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
2148</v:shape><![endif]--><![if !vml]><img width=576 height=381
2149src="SequentialTutorial_files/image025.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
2150
2151<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
2152style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2153style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2154can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
2155Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
2156fit quality does not change, since these parameters are completely equivalent
2157to the previous. There may result in very small non-zero values for the Dxx
2158parameters, but these are much smaller than their uncertainties and are thus
2159within noise of zero. </p>
2160
2161<h1>Step 3: Import the remaining datasets.</h1>
2162
2163<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2164
2165<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2166histogram parameters as well as the phase/histogram parameters and set up to
2167perform a sequential fit. </p>
2168
2169<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2170
2171<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2172style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2173style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
2174remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
2175style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2176mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
2177to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
2178</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2179major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
2180style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
2181style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2182mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
2183style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2185mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
2186bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
2187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2188mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2189again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2190normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2191major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2192unselect the one unneeded file). </p>
2193
2194<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2195mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_69" o:spid="_x0000_i1045"
2196 type="#_x0000_t75" style='width:327pt;height:318pt;visibility:visible;
2197 mso-wrap-style:square'>
2198 <v:imagedata src="SequentialTutorial_files/image026.png" o:title=""/>
2199</v:shape><![endif]--><![if !vml]><img width=436 height=424
2200src="SequentialTutorial_files/image026.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
2201
2202<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2203bold'>select the instrument parameter file</span>. </p>
2204
2205<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2206mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_70" o:spid="_x0000_i1044"
2207 type="#_x0000_t75" style='width:6in;height:221.25pt;visibility:visible;
2208 mso-wrap-style:square'>
2209 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
2210</v:shape><![endif]--><![if !vml]><img width=576 height=295
2211src="SequentialTutorial_files/image071.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
2212
2213<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2214
2215<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2216all data sets to use the two phases</span>, as before in step 1 #6. </p>
2217
2218<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2219
2220<p class=MsoListParagraphCxSpMiddle>Note that the files will be
2221processed in the order they appear in the tree (or the reverse of that
2222order, as set in Controls). It will be most convenient if the files
2223are imported in a logical sequence, which could require multiple
2224Import operations to read the files in the desired order or to
2225rename files prior to reading so they are listed in the
2226correct order in the file browser. If files are not read in the
2227intended order, it will be necessary to
2228manually change the positions of the tree items (by dragging them with
2229the right mouse button pressed).
2230This is not an issue in this example, since the files are listing in a
2231zip file in the order they need to be read, but may be of concern
2232for other cases.
2233</p>
2234
2235<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2236
2237<p class=MsoListParagraphCxSpMiddle>Optional: Note that the default graphics
2238mode is to display the last dataset read in.<span style='mso-spacerun:yes'> 
2239</span>If you want to see the entire ensemble of data sets, click on the main
2240entry for any of the datasets (for example <b style='mso-bidi-font-weight:normal'><span
2241style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2242mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>), click on
2243the frame of the plot window and press the “<b style='mso-bidi-font-weight:
2244normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2245major-latin;mso-hansi-theme-font:major-latin'>m</span></b>” key.<span
2246style='mso-spacerun:yes'>  </span>(Alternately, press the “<b style='mso-bidi-font-weight:
2247normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2248major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon from the list
2249at the bottom of plot, between the “floppy disk” and “question mark” icons and
2250then select “<b style='mso-bidi-font-weight:normal'><span style='font-family:
2251"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2252major-latin'>m: toggle multidata plot</span></b>” from the pop-up window). The
2253‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2254mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’,
2255’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2256mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’,
2257’<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2258mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2259&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2260mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2261keys control the appearance of a ‘waterfall plot’. </p>
2262
2263<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2264mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1043"
2265 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2266 mso-wrap-style:square'>
2267 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
2268</v:shape><![endif]--><![if !vml]><img width=576 height=494
2269src="SequentialTutorial_files/image072.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
2270
2271<p class=MsoListParagraphCxSpMiddle>You can then select the ‘<b
2272style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2273mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2274key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
2275normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2276major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
2277style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2278mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2279keys to change the contrast.</p>
2280
2281<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2282mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1042"
2283 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2284 mso-wrap-style:square'>
2285 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
2286</v:shape><![endif]--><![if !vml]><img width=576 height=494
2287src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
2288
2289<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2290normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2291major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
2292contrast &amp; zoomed in to a location that shows the effect of temperature on
2293the peak positions.</p>
2294
2295<h1>Step 4: Duplicate information across histograms.</h1>
2296
2297<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2298
2299<p class=MsoNormal>In this step we bring in the remaining data, duplicate the histogram
2300parameters as well as the phase/histogram parameters and set up to perform a
2301sequential fit. </p>
2302
2303<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2304
2305<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2306style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2307style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Copy
2308the histogram parameters from the first histogram to the new ones: <span
2309style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2310style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2311mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2312style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2314mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2315
2316<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2317
2318<p class=MsoListParagraphCxSpMiddle>This causes a dialog box where the sections
2319to be copied are selected. </p>
2320
2321<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2322mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_73" o:spid="_x0000_i1041"
2323 type="#_x0000_t75" style='width:179.25pt;height:241.5pt;visibility:visible;
2324 mso-wrap-style:square'>
2325 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
2326</v:shape><![endif]--><![if !vml]><img width=239 height=322
2327src="SequentialTutorial_files/image033.png" v:shapes="Picture_x0020_73"><![endif]></span></p>
2328
2329<p class=MsoListParagraphCxSpMiddle>We need to duplicate the <b
2330style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2331mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Limits</span></b>,
2332<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2333mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
2334and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2335mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2336Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2337normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2338major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2339have not been changed in this exercise and are all read from the same
2340instrument parameter file, but there is no harm in copying them, so the default
2341entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
2342</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2343major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
2344parameters are copied except measurement information such as setting angles,
2345temperature, etc. </p>
2346
2347<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2348
2349<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2350asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2351bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif;
2352mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2353style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2354mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2355and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2356style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2357mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2358
2359<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2360
2361<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2362mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_74" o:spid="_x0000_i1040"
2363 type="#_x0000_t75" style='width:203.25pt;height:318pt;visibility:visible;
2364 mso-wrap-style:square'>
2365 <v:imagedata src="SequentialTutorial_files/image034.png" o:title=""/>
2366</v:shape><![endif]--><![if !vml]><img width=271 height=424
2367src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
2368
2369<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2370demonstrated by examining any of the other histogram plots (e.g. to see the
2371changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2372within each phase. </p>
2373
2374<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2375
2376<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2377style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2378style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2379style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2380style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2381mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2382and its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2383major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2384style='mso-bidi-font-weight:bold'> tab</span>. Then do <b style='mso-bidi-font-weight:
2385normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2386major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2387Phase/</span></b><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2388major-latin;mso-hansi-theme-font:major-latin'>Copy data</span></b></p>
2389
2390<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2391style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2392 id="Picture_x0020_75" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:250.5pt;
2393 height:318pt;visibility:visible;mso-wrap-style:square'>
2394 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
2395</v:shape><![endif]--><![if !vml]><img width=334 height=424
2396src="SequentialTutorial_files/image035.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
2397
2398<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2399copy the parameters. Press the <b><span style='font-family:"Calibri",sans-serif;
2400mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b>
2401button and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2402style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2403mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2404
2405<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2406
2407<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2408style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2409style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2410style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2411the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2412style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2413mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2414possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2415"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2416major-latin'>Data</span></b> tab.) Then do <b style='mso-bidi-font-weight:normal'><span
2417style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2418mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2419Phase/Copy data</span></b> from the menu<b> </b>and <span style='mso-bidi-font-weight:
2420bold'>select the histograms</span> as done in the previous step</p>
2421
2422<h1>Step 5: Setup and start the sequential refinement. </h1>
2423
2424<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2425
2426<p class=MsoNormal>At this point we determine which histograms will be used in
2427the fit and set that the resulting parameters from the results of each refinement
2428will be used for the subsequent refinements.</p>
2429
2430<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2431
2432<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2433style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2434style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>First,
2435<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2436style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2437mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2438bold'>item</span> in the data tree and press the <b><span style='font-family:
2439"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2440major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2441</p>
2442
2443<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2444mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76" o:spid="_x0000_i1038"
2445 type="#_x0000_t75" style='width:6in;height:167.25pt;visibility:visible;
2446 mso-wrap-style:square'>
2447 <v:imagedata src="SequentialTutorial_files/image036.png" o:title=""/>
2448</v:shape><![endif]--><![if !vml]><img width=576 height=223
2449src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2450
2451<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms can
2452be selected (it would be equally valid to skip the first histogram, since that
2453has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span
2454style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2455mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Set All</span>
2456</b><span style='mso-bidi-font-weight:bold'>and then<b> </b></span><b><span
2457style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2458mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2459style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2460mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2461window now lists the number of datasets in the sequential refinement and two
2462new controls. </p>
2463
2464<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2465mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_77" o:spid="_x0000_i1037"
2466 type="#_x0000_t75" style='width:6in;height:162pt;visibility:visible;
2467 mso-wrap-style:square'>
2468 <v:imagedata src="SequentialTutorial_files/image038.png" o:title=""/>
2469</v:shape><![endif]--><![if !vml]><img width=576 height=216
2470src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2471
2472<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2473
2474<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2475style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2476style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2477style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2479mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2480style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2481is not selected, then every refinement will start with the current parameters
2482(which are all identical, since they were set with the Copy operations.) The
2483first few refinements will go well, but after the temperature has changed
2484enough, the starting lattice parameters (determined from the cell and Dxx
2485values) will be too far off and the refinements will fail. </p>
2486
2487<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2488
2489<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2490the sequential refinement to start with the last histogram, not the first.
2491Sometimes this is useful, but not here. </p>
2492
2493<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2494
2495<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2496style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2497style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2498style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2499"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2500major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2501</b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2502major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2503so that refinements have enough cycles to fully adjust to the changes in
2504lattice parameters before being used as the starting point for the next
2505refinement. </p>
2506
2507<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2508
2509<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2510style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2511style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2512the sequential refinement with <b><span style='font-family:"Calibri",sans-serif;
2513mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2514refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2515time as the refinement works its way through all the histograms.</span></p>
2516
2517<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2518
2519<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2520style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2521the parameters in each refinement will not agree and the refinement will stop
2522with an error such as this: </p>
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2571" filled="f" strokecolor="#4f81bd">
2572  <v:path arrowok="t"/>
2573  <v:textbox>
2574   <![if !mso]>
2575   <table cellpadding=0 cellspacing=0 width="100%">
2576    <tr>
2577     <td><![endif]>
2578     <div>
2579     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2580     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2581     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2582     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2583     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2584     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2585     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2586     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2587     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2588     refinement has 7 variables<o:p></o:p></span></p>
2589     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2590     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2591     <p class=MsoNormal><span style='font-family:"Cambria",serif'><o:p>&nbsp;</o:p></span></p>
2592     </div>
2593     <![if !mso]></td>
2594    </tr>
2595   </table>
2596   <![endif]></v:textbox>
2597  <w:wrap type="topAndBottom"/>
2598 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2599 <table cellpadding=0 cellspacing=0>
2600  <tr>
2601   <td width=48 height=0></td>
2602  </tr>
2603  <tr>
2604   <td></td>
2605   <td><img width=572 height=108 src="SequentialTutorial_files/image076.png"
2606   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;"
2607   v:shapes="Text_x0020_Box_x0020_3"></td>
2608  </tr>
2609 </table>
2610 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2611style='mso-ignore:vglayout' clear=ALL>
2612(This error results if the parameters for the second phase were not copied in
2613part 3 so that the phase fraction and strain broadening are retained for all
2614but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2615terms are only included the first.)</p>
2616
2617<h1>Step 6: Examine the sequential refinement results.</h1>
2618
2619<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2620
2621<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2624the refinement completes, a window will be displayed where you are asked if you
2625want to load the results:</p>
2626
2627<p class=MsoNormal style='text-indent:.5in'><span style='mso-fareast-language:
2628EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
2629 o:spid="_x0000_i1036" type="#_x0000_t75" style='width:274.5pt;height:91.5pt;
2630 visibility:visible;mso-wrap-style:square'>
2631 <v:imagedata src="SequentialTutorial_files/image041.png" o:title=""/>
2632</v:shape><![endif]--><![if !vml]><img width=366 height=122
2633src="SequentialTutorial_files/image041.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2634
2635<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>After
2636doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2637major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2638style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2639mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2640Results</span></b> item in the data tree is automatically selected, which
2641displays a summary of the refinement results as a large table. </p>
2642
2643<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2644
2645<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2646mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79" o:spid="_x0000_i1035"
2647 type="#_x0000_t75" style='width:6in;height:247.5pt;visibility:visible;
2648 mso-wrap-style:square'>
2649 <v:imagedata src="SequentialTutorial_files/image042.png" o:title=""/>
2650</v:shape><![endif]--><![if !vml]><img width=576 height=330
2651src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2652
2653<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2654
2655<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted profile
2656R-factor, from each fit. This shows a steady increase with temperature, as
2657might be expected if there were a systematic change in some sample parameters,
2658such as strain or background or even atomic coordinates (which have not yet
2659been fit). The &#916;&#967;<sup>2</sup> value in the third column shows the
2660percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2661(If this changes from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or
26622.5). Since the convergence criterion in the controls is 0.0001 (or 0.01%) we
2663can see that only one refinement failed to converge. However, these shifts are
2664still quite small, so that there is no reason to provide further cycles of
2665refinement without adding new variable parameters. </p>
2666
2667<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2668
2669<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2670sample parameters that vary across the datasets, here only temperature and then
2671the direct cell lattice constants for each phase, generated from the A<i
2672style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2673normal'>ij</i> terms. Scrolling further shows the values of each refined
2674parameter. </p>
2675
2676<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2677
2678<p class=MsoListParagraphCxSpMiddle>Before going further, it is useful to
2679review the trends in the lattice parameters as a sanity check. This can be done
2680by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2681table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2682style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2683mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2684this plot:</p>
2685
2686<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2687
2688<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2689mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_80" o:spid="_x0000_i1034"
2690 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2691 mso-wrap-style:square'>
2692 <v:imagedata src="SequentialTutorial_files/image044.png" o:title=""/>
2693</v:shape><![endif]--><![if !vml]><img width=576 height=494
2694src="SequentialTutorial_files/image078.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2695
2696<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2697
2698<p class=MsoListParagraphCxSpMiddle>Pressing the “<b style='mso-bidi-font-weight:
2699normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2700major-latin;mso-hansi-theme-font:major-latin'>K</span></b>” icon or <span
2701style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2702style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2703mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2704bold'>” key</span> brings up a menu where the x-axis can be selected as
2705Temperature. If the plot fails to update, click on another column and then
2706return to the original column. </p>
2707
2708<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2709
2710<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2711mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81" o:spid="_x0000_i1033"
2712 type="#_x0000_t75" style='width:6in;height:370.5pt;visibility:visible;
2713 mso-wrap-style:square'>
2714 <v:imagedata src="SequentialTutorial_files/image046.png" o:title=""/>
2715</v:shape><![endif]--><![if !vml]><img width=576 height=494
2716src="SequentialTutorial_files/image079.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2717
2718<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2719
2720<h1>Step 7: Continue the sequential refinement. </h1>
2721
2722<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2723
2724<p class=MsoNormal>At this point we choose to continue the refinements from
2725their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2726style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2727mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2728checkbox is automatically unchecked after a successful sequential refinement)
2729including some additional parameters in the refinement. We will do this is a
2730few steps. </p>
2731
2732<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2733style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2734style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2735style='mso-bidi-font-weight:bold'>Restore the refinement of background
2736parameters</span> as before for any one histogram and then <span
2737style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2738style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2739mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2740these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2741normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2742major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2743parameter values as well; probably don’t want to do that here. </p>
2744
2745<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2746
2747<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2748style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2749style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2750</span></span></span><![endif]>Likewise, in the Sample Parameters tree item
2751<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
2752style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2753mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
2754use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2755major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
2756style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
2757
2758<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2759
2760<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2761style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2762style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
2763Phase parameters <span style='mso-bidi-font-weight:bold'> in the Data
2764section, add the three
2765broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and do <b
2766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2767mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2768major-latin'>Edit Phase/Copy flags</span></b>. (Important: not Copy!) For the <span
2769style='mso-bidi-font-weight:bold'>CuO phase, add refinement of the single sample broadening
2770term and the remaining lattice parameter</span> via the <b style='mso-bidi-font-weight:
2771normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2772major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> term.<span
2773style='mso-spacerun:yes'>  </span>Again, do <b style='mso-bidi-font-weight:
2774normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2775major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit
2776Phase/Copy flags</span></b>. Note that an additional step is needed in order to
2777vary Phase fractions, as will be discussed below. </p>
2778
2779<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2780
2781<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2782style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2783style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2784the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2785mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2786refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2787fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2788values between 13.8 and 17.</p>
2789
2790<h1>Step 8: Further sequential refinements. </h1>
2791
2792<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2793
2794<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2795style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2796style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
2797can now add the phase fractions into the refinement, by clicking on the <b
2798style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2799mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
2800fraction</span></b> checkbox in the Phase/Data tab. Do this for each
2801Phase followed by use of <b style='mso-bidi-font-weight:normal'><span
2802style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2803mso-hansi-theme-font:major-latin;mso-bidi-theme-font:major-latin'>Edit Phase/</span></b><b
2804style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2805mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy
2806Flags</span></b>. However, a constraint is still needed as before, but
2807to be applied to each histogram. Constraints entered with a specific histogram
2808number, as was done before, will be ignored. For sequential
2809refinements, only constraints where the histogram number is specified
2810as "*" are used.
2811
2812<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2813
2814<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
2815style='mso-bidi-font-weight:bold'>click on the </span><b><span
2816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2817mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
2818bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif;
2819mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span></b><span
2820style='mso-bidi-font-weight:bold'> menu item</span>, and then <span
2821style='mso-bidi-font-weight:bold'>click on the </span><b><span
2822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2823mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b>
2824menu item. From the menu, we either <b><span style='font-family:"Calibri",sans-serif;
2825mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b><span
2826style='mso-bidi-font-weight:bold'> or </span><b><span style='font-family:"Calibri",sans-serif;
2827mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin;mso-bidi-theme-font:
2828major-latin'>1:*:Scale</span></b><span style='mso-bidi-font-weight:bold'> wild
2829card phase fraction</span>; they are at the bottom of each set </p>
2830
2831<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2832style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2833 id="Picture_x0020_83" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:6in;
2834 height:276pt;visibility:visible;mso-wrap-style:square'>
2835 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2836</v:shape><![endif]--><![if !vml]><img width=576 height=368
2837src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2838
2839<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching variable
2840in the next window, so <span style='mso-bidi-font-weight:bold'>select that and
2841press </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2842major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2843
2844<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2845mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1030"
2846 type="#_x0000_t75" style='width:6in;height:161.25pt;visibility:visible;
2847 mso-wrap-style:square'>
2848 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2849</v:shape><![endif]--><![if !vml]><img width=576 height=215
2850src="SequentialTutorial_files/image052.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2851
2852<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2853
2854<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2855constraints will then be shown. </p>
2856
2857<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2858mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85" o:spid="_x0000_i1029"
2859 type="#_x0000_t75" style='width:6in;height:137.25pt;visibility:visible;
2860 mso-wrap-style:square'>
2861 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
2862</v:shape><![endif]--><![if !vml]><img width=576 height=183
2863src="SequentialTutorial_files/image082.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
2864
2865<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2866
2867<p class=MsoListParagraphCxSpMiddle>These two constraints do not
2868interfere, since the first will be used during a non-sequential
2869refinement and the second is used only for sequential fits, but if
2870desired the first constraint can be deleted by pressing the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2871major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
2872style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
2873it, but this is optional.</p>
2874
2875<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2876
2877<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2878style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2879style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2880the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2881mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2882refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
2883Five new columns appear at the end of the table for <b style='mso-bidi-font-weight:
2884normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2885major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
2886by the constraint) and the selected variables, <b style='mso-bidi-font-weight:
2887normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2888major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
2889style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2890mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. Also
2891included are the weight fractions for each phase. Note that the phase
2892fractions all add to one.
2893Changes to the R<sub>wp</sub> values are quite small, even though the value for
2894the minor phase changes significantly. This indicates that the refinement is
2895relatively insensitive to these values.
2896</p>
2897
2898<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2899mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_88" o:spid="_x0000_i1027"
2900 type="#_x0000_t75" style='width:6in;height:198pt;visibility:visible;
2901 mso-wrap-style:square'>
2902 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
2903</v:shape><![endif]--><![if !vml]><img width=576 height=264
2904src="SequentialTutorial_files/image084.png" v:shapes="Picture_x0020_88"><![endif]></span></p>
2905
2906<h1>Step 9: Complete the sequential refinement. </h1>
2907
2908<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2909
2910<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
2911refinement will be atomic parameters. Note that these are handled a bit
2912differently than the previous things we have refined. There is only one set of
2913coordinates for each phase and these will be refined for each histogram, but
2914are not saved individually, except in the summary table.<span
2915style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
2916from the last histogram will be used to fit the first. The Reverse order
2917checkbox on the Controls causes the sequential refinement to start with the
2918last histogram, which would avoid this problem. </p>
2919
2920<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2921
2922<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
2923the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2924major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
2925style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
2926style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2927mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
2928tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
2929style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2930mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
2931bold'> label</span> at the top of the atoms table, a refinement controls dialog
2932opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
2933style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2934mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
2935bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
2936</span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2937major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
2938displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
2939style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
2940"Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2941major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
2942
2943<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2944mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_89" o:spid="_x0000_i1026"
2945 type="#_x0000_t75" style='width:171.75pt;height:150pt;visibility:visible;
2946 mso-wrap-style:square'>
2947 <v:imagedata src="SequentialTutorial_files/image059.png" o:title=""/>
2948</v:shape><![endif]--><![if !vml]><img width=229 height=200
2949src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_89"><![endif]></span></p>
2950
2951<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
2952
2953<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2954mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_90" o:spid="_x0000_i1025"
2955 type="#_x0000_t75" style='width:6in;height:126pt;visibility:visible;
2956 mso-wrap-style:square'>
2957 <v:imagedata src="SequentialTutorial_files/image060.png" o:title=""/>
2958</v:shape><![endif]--><![if !vml]><img width=576 height=168
2959src="SequentialTutorial_files/image085.png" v:shapes="Picture_x0020_90"><![endif]></span></p>
2960
2961<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
2962directly in all histograms, no Copy or Copy flags menu item is needed or even
2963available. </p>
2964
2965<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2966
2967<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2968style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2969style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2970the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif;
2971mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2972refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2973fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2974values between 13.8 and 16.4. Be sure to save the project file by <span
2975style='mso-bidi-font-weight:bold'>selecting the </span><b><span
2976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin;
2977mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
2978style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
2979later tutorial.</p>
2980
2981<p>This completes the sequential refinement tutorial, although many more things
2982could be attempted to further improve the refinement quality. In the <b
2983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2984mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric Fitting
2985and Pseudo Variables for Sequential Fits</span></b> tutorial, functions of
2986fitted parameters are computed and plotted and results are fitted to equations
2987of state.</p>
2988
2989</div>
2990
2991</body>
2992
2993</html>
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