source: trunk/help/SequentialTutorial.htm @ 1342

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380        mso-font-alt:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
381        mso-font-charset:128;
382        mso-generic-font-family:modern;
383        mso-font-pitch:fixed;
384        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
385@font-face
386        {font-family:Cambria;
387        panose-1:2 4 5 3 5 4 6 3 2 4;
388        mso-font-charset:0;
389        mso-generic-font-family:roman;
390        mso-font-pitch:variable;
391        mso-font-signature:-536870145 1073743103 0 0 415 0;}
392@font-face
393        {font-family:Calibri;
394        panose-1:2 15 5 2 2 2 4 3 2 4;
395        mso-font-charset:0;
396        mso-generic-font-family:swiss;
397        mso-font-pitch:variable;
398        mso-font-signature:-536870145 1073786111 1 0 415 0;}
399@font-face
400        {font-family:"Lucida Grande";
401        mso-font-alt:"Times New Roman";
402        mso-font-charset:0;
403        mso-generic-font-family:auto;
404        mso-font-pitch:variable;
405        mso-font-signature:0 1342218751 0 0 447 0;}
406@font-face
407        {font-family:"\@MS Gothic";
408        panose-1:2 11 6 9 7 2 5 8 2 4;
409        mso-font-charset:128;
410        mso-generic-font-family:modern;
411        mso-font-pitch:fixed;
412        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
413@font-face
414        {font-family:"\@MS Mincho";
415        panose-1:2 2 6 9 4 2 5 8 3 4;
416        mso-font-charset:128;
417        mso-generic-font-family:modern;
418        mso-font-pitch:fixed;
419        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
420 /* Style Definitions */
421 p.MsoNormal, li.MsoNormal, div.MsoNormal
422        {mso-style-unhide:no;
423        mso-style-qformat:yes;
424        mso-style-parent:"";
425        margin:0in;
426        margin-bottom:.0001pt;
427        mso-pagination:widow-orphan;
428        font-size:12.0pt;
429        mso-bidi-font-size:10.0pt;
430        font-family:"Cambria","serif";
431        mso-fareast-font-family:"MS Mincho";
432        mso-bidi-font-family:"Times New Roman";
433        mso-fareast-language:JA;}
434h1
435        {mso-style-priority:9;
436        mso-style-unhide:no;
437        mso-style-qformat:yes;
438        mso-style-link:"Heading 1 Char";
439        mso-style-next:Normal;
440        margin-top:24.0pt;
441        margin-right:0in;
442        margin-bottom:0in;
443        margin-left:0in;
444        margin-bottom:.0001pt;
445        mso-pagination:widow-orphan lines-together;
446        page-break-after:avoid;
447        mso-outline-level:1;
448        font-size:16.0pt;
449        font-family:"Calibri","sans-serif";
450        mso-fareast-font-family:"MS Gothic";
451        color:#345A8A;
452        mso-font-kerning:0pt;
453        mso-fareast-language:JA;}
454h2
455        {mso-style-noshow:yes;
456        mso-style-priority:9;
457        mso-style-qformat:yes;
458        mso-style-link:"Heading 2 Char";
459        mso-style-next:Normal;
460        margin-top:10.0pt;
461        margin-right:0in;
462        margin-bottom:0in;
463        margin-left:0in;
464        margin-bottom:.0001pt;
465        mso-pagination:widow-orphan lines-together;
466        page-break-after:avoid;
467        mso-outline-level:2;
468        font-size:13.0pt;
469        font-family:"Calibri","sans-serif";
470        mso-fareast-font-family:"MS Gothic";
471        color:#4F81BD;
472        mso-fareast-language:JA;}
473a:link, span.MsoHyperlink
474        {mso-style-noshow:yes;
475        mso-style-priority:99;
476        color:blue;
477        mso-themecolor:hyperlink;
478        text-decoration:underline;
479        text-underline:single;}
480a:visited, span.MsoHyperlinkFollowed
481        {mso-style-noshow:yes;
482        mso-style-priority:99;
483        color:purple;
484        mso-themecolor:followedhyperlink;
485        text-decoration:underline;
486        text-underline:single;}
487p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
488        {mso-style-noshow:yes;
489        mso-style-priority:99;
490        mso-style-link:"Balloon Text Char";
491        margin:0in;
492        margin-bottom:.0001pt;
493        mso-pagination:widow-orphan;
494        font-size:9.0pt;
495        font-family:"Lucida Grande";
496        mso-fareast-font-family:"MS Mincho";
497        mso-fareast-language:JA;}
498p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
499        {mso-style-priority:34;
500        mso-style-unhide:no;
501        mso-style-qformat:yes;
502        margin-top:0in;
503        margin-right:0in;
504        margin-bottom:0in;
505        margin-left:.5in;
506        margin-bottom:.0001pt;
507        mso-add-space:auto;
508        mso-pagination:widow-orphan;
509        font-size:12.0pt;
510        mso-bidi-font-size:10.0pt;
511        font-family:"Cambria","serif";
512        mso-fareast-font-family:"MS Mincho";
513        mso-bidi-font-family:"Times New Roman";
514        mso-fareast-language:JA;}
515p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
516        {mso-style-priority:34;
517        mso-style-unhide:no;
518        mso-style-qformat:yes;
519        mso-style-type:export-only;
520        margin-top:0in;
521        margin-right:0in;
522        margin-bottom:0in;
523        margin-left:.5in;
524        margin-bottom:.0001pt;
525        mso-add-space:auto;
526        mso-pagination:widow-orphan;
527        font-size:12.0pt;
528        mso-bidi-font-size:10.0pt;
529        font-family:"Cambria","serif";
530        mso-fareast-font-family:"MS Mincho";
531        mso-bidi-font-family:"Times New Roman";
532        mso-fareast-language:JA;}
533p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
534        {mso-style-priority:34;
535        mso-style-unhide:no;
536        mso-style-qformat:yes;
537        mso-style-type:export-only;
538        margin-top:0in;
539        margin-right:0in;
540        margin-bottom:0in;
541        margin-left:.5in;
542        margin-bottom:.0001pt;
543        mso-add-space:auto;
544        mso-pagination:widow-orphan;
545        font-size:12.0pt;
546        mso-bidi-font-size:10.0pt;
547        font-family:"Cambria","serif";
548        mso-fareast-font-family:"MS Mincho";
549        mso-bidi-font-family:"Times New Roman";
550        mso-fareast-language:JA;}
551p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
552        {mso-style-priority:34;
553        mso-style-unhide:no;
554        mso-style-qformat:yes;
555        mso-style-type:export-only;
556        margin-top:0in;
557        margin-right:0in;
558        margin-bottom:0in;
559        margin-left:.5in;
560        margin-bottom:.0001pt;
561        mso-add-space:auto;
562        mso-pagination:widow-orphan;
563        font-size:12.0pt;
564        mso-bidi-font-size:10.0pt;
565        font-family:"Cambria","serif";
566        mso-fareast-font-family:"MS Mincho";
567        mso-bidi-font-family:"Times New Roman";
568        mso-fareast-language:JA;}
569span.Heading1Char
570        {mso-style-name:"Heading 1 Char";
571        mso-style-priority:9;
572        mso-style-unhide:no;
573        mso-style-locked:yes;
574        mso-style-parent:"";
575        mso-style-link:"Heading 1";
576        mso-ansi-font-size:16.0pt;
577        mso-bidi-font-size:16.0pt;
578        font-family:"Calibri","sans-serif";
579        mso-ascii-font-family:Calibri;
580        mso-fareast-font-family:"MS Gothic";
581        mso-hansi-font-family:Calibri;
582        mso-bidi-font-family:"Times New Roman";
583        color:#345A8A;
584        font-weight:bold;}
585span.Heading2Char
586        {mso-style-name:"Heading 2 Char";
587        mso-style-noshow:yes;
588        mso-style-priority:9;
589        mso-style-unhide:no;
590        mso-style-locked:yes;
591        mso-style-parent:"";
592        mso-style-link:"Heading 2";
593        mso-ansi-font-size:13.0pt;
594        mso-bidi-font-size:13.0pt;
595        font-family:"Calibri","sans-serif";
596        mso-ascii-font-family:Calibri;
597        mso-fareast-font-family:"MS Gothic";
598        mso-hansi-font-family:Calibri;
599        mso-bidi-font-family:"Times New Roman";
600        color:#4F81BD;
601        font-weight:bold;}
602span.BalloonTextChar
603        {mso-style-name:"Balloon Text Char";
604        mso-style-noshow:yes;
605        mso-style-priority:99;
606        mso-style-unhide:no;
607        mso-style-locked:yes;
608        mso-style-parent:"";
609        mso-style-link:"Balloon Text";
610        mso-ansi-font-size:9.0pt;
611        mso-bidi-font-size:9.0pt;
612        font-family:"Lucida Grande";
613        mso-ascii-font-family:"Lucida Grande";
614        mso-hansi-font-family:"Lucida Grande";
615        mso-bidi-font-family:"Lucida Grande";}
616span.SpellE
617        {mso-style-name:"";
618        mso-spl-e:yes;}
619span.GramE
620        {mso-style-name:"";
621        mso-gram-e:yes;}
622.MsoChpDefault
623        {mso-style-type:export-only;
624        mso-default-props:yes;
625        font-size:10.0pt;
626        mso-ansi-font-size:10.0pt;
627        mso-bidi-font-size:10.0pt;
628        font-family:"Cambria","serif";
629        mso-ascii-font-family:Cambria;
630        mso-fareast-font-family:"MS Mincho";
631        mso-hansi-font-family:Cambria;}
632@page WordSection1
633        {size:8.5in 11.0in;
634        margin:1.0in 1.25in 1.0in 1.25in;
635        mso-header-margin:.5in;
636        mso-footer-margin:.5in;
637        mso-paper-source:0;}
638div.WordSection1
639        {page:WordSection1;}
640 /* List Definitions */
641 @list l0
642        {mso-list-id:177306416;
643        mso-list-type:hybrid;
644        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
645@list l0:level1
646        {mso-level-tab-stop:none;
647        mso-level-number-position:left;
648        text-indent:-.25in;}
649@list l0:level2
650        {mso-level-number-format:alpha-lower;
651        mso-level-tab-stop:none;
652        mso-level-number-position:left;
653        text-indent:-.25in;}
654@list l0:level3
655        {mso-level-number-format:roman-lower;
656        mso-level-tab-stop:none;
657        mso-level-number-position:right;
658        text-indent:-9.0pt;}
659@list l0:level4
660        {mso-level-tab-stop:none;
661        mso-level-number-position:left;
662        text-indent:-.25in;}
663@list l0:level5
664        {mso-level-number-format:alpha-lower;
665        mso-level-tab-stop:none;
666        mso-level-number-position:left;
667        text-indent:-.25in;}
668@list l0:level6
669        {mso-level-number-format:roman-lower;
670        mso-level-tab-stop:none;
671        mso-level-number-position:right;
672        text-indent:-9.0pt;}
673@list l0:level7
674        {mso-level-tab-stop:none;
675        mso-level-number-position:left;
676        text-indent:-.25in;}
677@list l0:level8
678        {mso-level-number-format:alpha-lower;
679        mso-level-tab-stop:none;
680        mso-level-number-position:left;
681        text-indent:-.25in;}
682@list l0:level9
683        {mso-level-number-format:roman-lower;
684        mso-level-tab-stop:none;
685        mso-level-number-position:right;
686        text-indent:-9.0pt;}
687@list l1
688        {mso-list-id:257300979;
689        mso-list-type:hybrid;
690        mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
691@list l1:level1
692        {mso-level-tab-stop:none;
693        mso-level-number-position:left;
694        text-indent:-.25in;}
695@list l1:level2
696        {mso-level-number-format:alpha-lower;
697        mso-level-tab-stop:none;
698        mso-level-number-position:left;
699        text-indent:-.25in;}
700@list l1:level3
701        {mso-level-number-format:roman-lower;
702        mso-level-tab-stop:none;
703        mso-level-number-position:right;
704        text-indent:-9.0pt;}
705@list l1:level4
706        {mso-level-tab-stop:none;
707        mso-level-number-position:left;
708        text-indent:-.25in;}
709@list l1:level5
710        {mso-level-number-format:alpha-lower;
711        mso-level-tab-stop:none;
712        mso-level-number-position:left;
713        text-indent:-.25in;}
714@list l1:level6
715        {mso-level-number-format:roman-lower;
716        mso-level-tab-stop:none;
717        mso-level-number-position:right;
718        text-indent:-9.0pt;}
719@list l1:level7
720        {mso-level-tab-stop:none;
721        mso-level-number-position:left;
722        text-indent:-.25in;}
723@list l1:level8
724        {mso-level-number-format:alpha-lower;
725        mso-level-tab-stop:none;
726        mso-level-number-position:left;
727        text-indent:-.25in;}
728@list l1:level9
729        {mso-level-number-format:roman-lower;
730        mso-level-tab-stop:none;
731        mso-level-number-position:right;
732        text-indent:-9.0pt;}
733@list l2
734        {mso-list-id:321734847;
735        mso-list-type:hybrid;
736        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
737@list l2:level1
738        {mso-level-tab-stop:none;
739        mso-level-number-position:left;
740        text-indent:-.25in;}
741@list l2:level2
742        {mso-level-number-format:alpha-lower;
743        mso-level-tab-stop:none;
744        mso-level-number-position:left;
745        text-indent:-.25in;}
746@list l2:level3
747        {mso-level-number-format:roman-lower;
748        mso-level-tab-stop:none;
749        mso-level-number-position:right;
750        text-indent:-9.0pt;}
751@list l2:level4
752        {mso-level-tab-stop:none;
753        mso-level-number-position:left;
754        text-indent:-.25in;}
755@list l2:level5
756        {mso-level-number-format:alpha-lower;
757        mso-level-tab-stop:none;
758        mso-level-number-position:left;
759        text-indent:-.25in;}
760@list l2:level6
761        {mso-level-number-format:roman-lower;
762        mso-level-tab-stop:none;
763        mso-level-number-position:right;
764        text-indent:-9.0pt;}
765@list l2:level7
766        {mso-level-tab-stop:none;
767        mso-level-number-position:left;
768        text-indent:-.25in;}
769@list l2:level8
770        {mso-level-number-format:alpha-lower;
771        mso-level-tab-stop:none;
772        mso-level-number-position:left;
773        text-indent:-.25in;}
774@list l2:level9
775        {mso-level-number-format:roman-lower;
776        mso-level-tab-stop:none;
777        mso-level-number-position:right;
778        text-indent:-9.0pt;}
779@list l3
780        {mso-list-id:375742000;
781        mso-list-type:hybrid;
782        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
783@list l3:level1
784        {mso-level-tab-stop:none;
785        mso-level-number-position:left;
786        text-indent:-.25in;}
787@list l3:level2
788        {mso-level-number-format:alpha-lower;
789        mso-level-tab-stop:none;
790        mso-level-number-position:left;
791        text-indent:-.25in;}
792@list l3:level3
793        {mso-level-number-format:roman-lower;
794        mso-level-tab-stop:none;
795        mso-level-number-position:right;
796        text-indent:-9.0pt;}
797@list l3:level4
798        {mso-level-tab-stop:none;
799        mso-level-number-position:left;
800        text-indent:-.25in;}
801@list l3:level5
802        {mso-level-number-format:alpha-lower;
803        mso-level-tab-stop:none;
804        mso-level-number-position:left;
805        text-indent:-.25in;}
806@list l3:level6
807        {mso-level-number-format:roman-lower;
808        mso-level-tab-stop:none;
809        mso-level-number-position:right;
810        text-indent:-9.0pt;}
811@list l3:level7
812        {mso-level-tab-stop:none;
813        mso-level-number-position:left;
814        text-indent:-.25in;}
815@list l3:level8
816        {mso-level-number-format:alpha-lower;
817        mso-level-tab-stop:none;
818        mso-level-number-position:left;
819        text-indent:-.25in;}
820@list l3:level9
821        {mso-level-number-format:roman-lower;
822        mso-level-tab-stop:none;
823        mso-level-number-position:right;
824        text-indent:-9.0pt;}
825@list l4
826        {mso-list-id:997921098;
827        mso-list-type:hybrid;
828        mso-list-template-ids:663673366 953603742 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
829@list l4:level1
830        {mso-level-text:"\(%1\)";
831        mso-level-tab-stop:none;
832        mso-level-number-position:left;
833        text-indent:-.25in;}
834@list l4:level2
835        {mso-level-number-format:alpha-lower;
836        mso-level-tab-stop:none;
837        mso-level-number-position:left;
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1034<meta name=Title content="">
1035<meta name=Keywords content="">
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1037 <o:shapedefaults v:ext="edit" spidmax="1047"/>
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1042</head>
1043
1044<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1045
1046<div class=WordSection1>
1047
1048<h1>Sequential refinement of multiple datasets – CuCr<sub>2</sub>O<sub>4</sub>
1049from 7 K to 300 K</h1>
1050
1051<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1052
1053<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1054with a set of closely related models that evolve over the course of the
1055measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1056be performed in three different ways: </p>
1057
1058<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1059style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1060style='mso-list:Ignore'>(1)<span style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>with
1061differing starting parameters for each histogram</p>
1062
1063<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1064style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1065style='mso-list:Ignore'>(2)<span style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>with
1066the same starting parameters for each histogram</p>
1067
1068<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1069style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1070style='mso-list:Ignore'>(3)<span style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><span
1071class=GramE>where</span> the resulting parameters after refinement with a
1072histogram are used as the starting point for the next histogram.</p>
1073
1074<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1075
1076<p class=MsoNormal>In this example, we will fit a temperature series. Note that
1077it is also possible to fit a temperature series as a combined refinement and,
1078as will be seen, one can still deal with thermal expansion (using the
1079Hydrostatic/Elastic strain terms), but a combined refinement would average the
1080atomic parameters across all temperatures. </p>
1081
1082<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1083
1084<p class=MsoNormal>This example assumes that one is already familiar with use
1085of GSAS-II for simple refinements.</p>
1086
1087<h2>Step 1: Fit a single temperature. </h2>
1088
1089<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1090
1091<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1092style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1093style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1094</span></span></span><![endif]>Start GSAS-II</p>
1095
1096<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1097
1098<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1099style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1100style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1101</span></span></span><![endif]><!--[if gte vml 1]><v:shapetype id="_x0000_t75"
1102 coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe"
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1104 <v:stroke joinstyle="miter"/>
1105 <v:formulas>
1106  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
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1120 <o:lock v:ext="edit" aspectratio="t"/>
1121</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_s1046" type="#_x0000_t75"
1122 style='position:absolute;left:0;text-align:left;margin-left:151.8pt;
1123 margin-top:0;width:203pt;height:69.5pt;z-index:251659264;visibility:visible;
1124 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1125 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1126 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1127 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1128 mso-position-vertical-relative:margin;mso-width-percent:0;
1129 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1130 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1131 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1132</v:shape><![endif]--><![if !vml]><img width=271 height=93
1133src="SequentialTutorial_files/image002.png" align=right hspace=12 v:shapes="Picture_x0020_1"><![endif]>Use
1134the <B>Import/Phase/from CIF file menu item</B> to read the phase information </p>
1135
1136<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1137
1138<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1139style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1140style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1141</span></span></span><![endif]>In the file browser dialog window that is
1142created, <B>change the file type from “CIF file” to “zip archive”</B> and <B>select <span
1143style='font-family:Courier'>SeqTut.zip</span> file</B> (change the file directory
1144to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1145mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Exercises/sequential</span></b>).
1146Another dialog window will be created showing all the files in the zip archive.
1147To simplify the view to only show the phase files, type “<span class=SpellE>cif</span>”
1148(or “CIF” – case is ignored) into the filter. <B>Select the <span
1149style='font-family:Courier'>CuCr2O4.cif</span> and the <span class=SpellE><span
1150style='font-family:Courier'>CuO.cif</span></span> input files. Press OK.</B> </p>
1151
1152<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1153
1154<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1155style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1156style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1157</span></span></span><![endif]>You will be asked sequentially for the name for
1158each phase. The defaults (CuCr2O4 and <span class=SpellE>CuO</span>) are fine,
1159so <B>OK can be pressed for each question</B>.<span style='mso-spacerun:yes'> 
1160</span>(Note that if files CuCr2O4.cif or the <span class=SpellE>CuO.cif</span>
1161already exist, you will be asked to OK overwriting them.)</p>
1162
1163<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1164
1165<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1166style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1167style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1168</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_21"
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1171 z-index:251675648;visibility:visible;mso-wrap-style:square;
1172 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1173 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1174 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1175 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1176 mso-position-vertical-relative:margin;mso-width-percent:0;
1177 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1178 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
1179 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1180</v:shape><![endif]--><![if !vml]><img 
1181src="SequentialTutorial_files/image004.png" align=right hspace=12 v:shapes="Picture_x0020_21"><![endif]><span
1182style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (OH_00.fxye) using
1183<B>Import/Powder Data/from GSAS powder data file</B> to open a file browser. Again
1184<B>select “zip archive” and the <span style='font-family:Courier'>SeqTut.zip</span>
1185file. Select file <span style='font-family:Courier'>OH_00.fxye</span></B> (use of
1186the filter can again be helpful) and <B>press OK</B>. </p>
1187
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1198  <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/>
1199  <w:wrap type="topAndBottom"/>
1200 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
1201 <table cellpadding=0 cellspacing=0>
1202  <tr>
1203   <td width=48 height=0></td>
1204  </tr>
1205  <tr>
1206   <td></td>
1207   <td><img width=216 height=210 src="SequentialTutorial_files/image006.png"
1208   v:shapes="Picture_x0020_3"></td>
1209  </tr>
1210 </table>
1211 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
1212style='mso-ignore:vglayout' clear=ALL>
1213You will be shown the first few lines from the file. Confirm that the selected
1214file is correct by <B>pressing OK.</B> </p>
1215
1216<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1217mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_i1057"
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1223
1224<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1225with the matching name (<span style='font-family:Courier'>OH_00.prm</span>) is
1226read automatically. </p>
1227
1228<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1229
1230<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1231style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1232style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1233</span></span></span><![endif]>Map the phases to the data: After reading in the
1234dataset, a window used to select phases is shown. <B>Select both phases and press
1235OK.</B><span style='mso-spacerun:yes'>  </span></p>
1236
1237<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1238mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1056"
1239 type="#_x0000_t75" style='width:176.25pt;height:146.25pt;visibility:visible;
1240 mso-wrap-style:square'>
1241 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1242</v:shape><![endif]--><![if !vml]><img width=235 height=195
1243src="SequentialTutorial_files/image010.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1244
1245<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1246
1247<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1248style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1249style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1250</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1251 o:spid="_x0000_s1043" type="#_x0000_t75" style='position:absolute;left:0;
1252 text-align:left;margin-left:199.05pt;margin-top:0;width:250.25pt;height:127.15pt;
1253 z-index:251677696;visibility:visible;mso-wrap-style:square;
1254 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1255 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1256 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1257 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1258 mso-position-vertical-relative:margin;mso-width-percent:0;
1259 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1260 <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/>
1261 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1262</v:shape><![endif]--><![if !vml]><img width=334 height=170
1263src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_4"><![endif]>We
1264want to fit the lattice parameters, background, and a phase fraction
1265initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1266are used, we will refine both phase fractions, but constrain their sum to be
1267one. To set up the constraint, <B>click on the Constraints item</B> in the data tree
1268and the <B>Select tab/”Histogram/Phase” menu<span style='mso-spacerun:yes'> 
1269</span>item</B>, and then <B>click on the Edit/Add constraint menu item.</B></p>
1270
1271<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1272mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1055"
1273 type="#_x0000_t75" style='width:78pt;height:54pt;visibility:visible;
1274 mso-wrap-style:square'>
1275 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1276</v:shape><![endif]--><![if !vml]><img 
1277src="SequentialTutorial_files/image014.png" v:shapes="Picture_x0020_5"><![endif]></span><span
1278style='mso-spacerun:yes'> </span></p>
1279
1280<p class=MsoListParagraphCxSpMiddle>In the next window, <B>select the phase
1281fraction for the first phase <span style='font-family:Courier'>0:0:Scale</span></B>
1282(the second, <span style='font-family:Courier'>1:0:Scale,</span> would work
1283too) </p>
1284
1285<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1286mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1054"
1287 type="#_x0000_t75" style='width:327.75pt;height:129pt;visibility:visible;
1288 mso-wrap-style:square'>
1289 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1290</v:shape><![endif]--><![if !vml]><img width=437 height=172
1291src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
1292style='mso-spacerun:yes'> </span></p>
1293
1294<p class=MsoListParagraphCxSpMiddle>In the next window, either <B>select the other
1295phase fraction (<span style='font-family:Courier'>1:0<span class=GramE>:Scale</span>)</span><span
1296style='mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin;
1297mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin'></B> or select all
1298phases (</span><span style='font-family:Courier'>all:0:Scale</span><span
1299style='mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin;
1300mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1301
1302<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1303mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053"
1304 type="#_x0000_t75" style='width:338.25pt;height:129.75pt;visibility:visible;
1305 mso-wrap-style:square'>
1306 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
1307</v:shape><![endif]--><![if !vml]><img width=451 height=173
1308src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1309
1310<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1311forces the sum to be 1. (If the desired sum was different or different
1312multipliers were desired, press Edit for the constraint.) </p>
1313
1314<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1315mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1052"
1316 type="#_x0000_t75" style='width:254.25pt;height:129pt;visibility:visible;
1317 mso-wrap-style:square'>
1318 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
1319</v:shape><![endif]--><![if !vml]><img width=339 height=172
1320src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1321
1322<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1323
1324<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1325style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1326style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1327</span></span></span><![endif]>Now we select the variables to refine. </p>
1328
1329<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1330
1331<p class=MsoListParagraphCxSpFirst><B>Click on the first phase</B> (CuCr2O4) <B>click on
1332the refine unit cell option</B> (on the General tab). (You will likely need to
1333click on the triangle to the left of the Phase entry to “open” the tree item.
1334We also want to refine the phase fraction
1335for this phase, so <B>move to the Data tab, click on “show PWDR OH_00.fxye Bank 1”</B>
1336and <B>click on the Phase fraction box</B> to cause that to be refined.<span
1337style='mso-spacerun:yes'>  </span></p>
1338
1339<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1340mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1050" type="#_x0000_t75"
1341 style='width:260.25pt;height:99pt;visibility:visible;mso-wrap-style:square'>
1342 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
1343</v:shape><![endif]--><![if !vml]><img 
1344src="SequentialTutorial_files/image024.png" v:shapes="_x0000_i1050"><![endif]></span></p>
1345
1346<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<span
1347class=SpellE>CuO</span>), by <B>clicking on the second phase</B> in the data tree. Then
1348<B>click on the General tab</B> and on <B>the refine unit cell</B> option. We also want to
1349refine the phase fraction for this phase, so <B>move to the Data tab, click on
1350“show PWDR OH_00.fxye Bank 1”</B> and <B>click on the Phase fraction box</B> to cause that
1351to be refined.<span style='mso-spacerun:yes'>  </span>Also <B>click on
1352the single microstrain</B>
1353(isotropic) term for this second phase.</p>
1354
1355<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1356
1357<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
1358 o:spid="_x0000_s1042" type="#_x0000_t75" style='position:absolute;left:0;
1359 text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt;
1360 z-index:251678720;visibility:visible;mso-wrap-style:square;
1361 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1362 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1363 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1364 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1365 mso-position-vertical-relative:margin;mso-width-percent:0;
1366 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1367 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
1368 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1369</v:shape><![endif]--><![if !vml]><img width=346 height=123
1370src="SequentialTutorial_files/image026.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also
1371<B>click on the Background entry</B> for the PWDR OH_00.fxye Bank 1 entry in the data
1372tree (you will likely need to click on the triangle to the left of the entry to
1373“open” the tree item.) Confirm that Background function should already be set
1374as <span class=SpellE>chebyshev</span> and the Refine flag should be checked.
1375<B>Change the “No. <span class=SpellE>coeff</span>.” entry from 3 to 6</B> to
1376introduce more background terms. </p>
1377
1378<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1379
1380<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the Sample
1381Parameters entry should already be set as refined by default, but you may want
1382to confirm this.</p>
1383
1384<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1385
1386<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1387these data is spurious. It is known to arise from the <span class=SpellE>kapton</span>
1388window in the cryostat used for sample cooling; this was confirmed by collecting
1389data without a sample. We could model this peak, but it is easier to simply
1390drop the data below the first peak at ~5 degrees. To do this, <B>click on the
1391Limits entry</B> for the PWDR OH_00.fxye Bank 1 entry in the data tree and in the <span
1392class=SpellE>Tmin</span>/changed box (to lower left) <B>change the initial value
1393of 0.5 degrees to 3.0.</B> <i style='mso-bidi-font-style:normal'><u>Important</u></i>:
1394click on some other box in the window after editing the contents so that the
1395change registers. </p>
1396
1397<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1398
1399<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1400style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1401style='mso-list:Ignore'>9.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1402</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
1403 o:spid="_x0000_s1041" type="#_x0000_t75" style='position:absolute;left:0;
1404 text-align:left;margin-left:102.2pt;margin-top:-53.75pt;width:153.4pt;
1405 height:236.55pt;z-index:251679744;visibility:visible;mso-wrap-style:square;
1406 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1407 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1408 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1409 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1410 mso-position-vertical-relative:margin;mso-width-percent:0;
1411 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1412 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
1413 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1414</v:shape><![endif]--><![if !vml]><img width=205 height=315
1415src="SequentialTutorial_files/image028.png" align=right hspace=12 v:shapes="Picture_x0020_15"><![endif]>Optional:
1416confirm that the initial parameters have been selected correctly for refinement
1417using <B>the Calculate/View LS <span class=SpellE>parms</span> menu item</B>. There
1418will be 15 refined parameters: <span style='font-family:Courier'>0::A</span>x
1419(x=0,1,2) and <span style='font-family:Courier'>1::A</span>x (x=0,1,2,4), the
1420reciprocal lattice metric terms for each phase; <span style='font-family:Courier'>:0:Scale</span>,
1421the histogram scale factor, <span style='font-family:Courier'>:0:Back:</span>x
1422(x=0-5), the six background coefficients and <span style='font-family:Courier'>::constr0</span>
1423which is generated from the constraints. The phase factors, x<span class=GramE><span
1424style='font-family:Courier'>:0:Scale</span></span> (x=1,2) are shown as
1425constrained. </p>
1426
1427<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1428
1429<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1430
1431<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1432style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1433style='mso-list:Ignore'>10.<span style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]><B>Use
1434the Calculate/Refine menu item</B> to initiate the refinement. Since the project has
1435not been saved, you will be asked to select a name (and optionally a directory)
1436for the GSAS-II project (.<span class=SpellE>gpx</span>) file.<span
1437style='mso-spacerun:yes'>  </span>The file name <span class=SpellE><span
1438style='font-family:Courier'>SeqTut.gpx</span></span> is assumed here. The
1439refinement progresses quickly to <span class=GramE>a</span> <span class=SpellE>Rw</span>
1440of ~19%. </p>
1441
1442<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1443
1444<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1445style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1446style='mso-list:Ignore'>11.<span style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>There
1447are several additional variables that should now be added. One should always
1448refine a zero correction or sample displacement parameter. In this case, the
1449best choice is to <B>add the Sample X <span class=SpellE>displ</span>. <span class=GramE>parameter</span></B>
1450on the Sample Parameters section of histogram PWDR OH_00.fxye Bank 1. (Note
1451that data range &gt;&gt;90 degrees is needed before the Sample Y <span
1452class=SpellE>displ</span>. term can be included.) Note that since this
1453instrument is very well characterized, there is no need to refine any of the
1454instrumental terms. </p>
1455
1456<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1457
1458<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
1459 o:spid="_x0000_s1040" type="#_x0000_t75" style='position:absolute;left:0;
1460 text-align:left;margin-left:230.4pt;margin-top:0;width:281.6pt;height:130.65pt;
1461 z-index:251666432;visibility:visible;mso-wrap-style:square;
1462 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1463 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1464 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1465 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1466 mso-position-vertical-relative:margin;mso-width-percent:0;
1467 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1468 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
1469 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1470</v:shape><![endif]--><![if !vml]><img width=375 height=174
1471src="SequentialTutorial_files/image030.png" align=right hspace=12 v:shapes="Picture_x0020_13"><![endif]><B>Clicking
1472on the PWDR OH_00.fxye Bank 1 entry</B> shows the “Rietveld plot” and zooming in on
1473different regions of the pattern provides insight on how the fit could be
1474improved. The background is not well fit in the low angle range and examination
1475shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This is more
1476easily fit by adding a background peak than extra terms to the background
1477function. <B>Select the Background item</B> in histogram PWDR OH_00.fxye Bank 1 and
1478<B>change the “Peaks in Background” from 0 to 1.</B><span style='mso-spacerun:yes'> 
1479</span><B>Change the peak position</B> to the approximate peak center (5.25 degrees)
1480and <B>set the intensity and Gaussian width (sig) to be refined</B>.<span
1481style='mso-spacerun:yes'>  </span><i style='mso-bidi-font-style:normal'><u>Important</u></i>:
1482note that one must click on another box to ensure that input is recorded. </p>
1483
1484<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1485
1486<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then
1487add the position of this peak to the fit. </p>
1488
1489<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1490
1491<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
1492 o:spid="_x0000_s1039" type="#_x0000_t75" style='position:absolute;left:0;
1493 text-align:left;margin-left:211.1pt;margin-top:0;width:262.3pt;height:253.7pt;
1494 z-index:251680768;visibility:visible;mso-wrap-style:square;
1495 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1496 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1497 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1498 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1499 mso-position-vertical-relative:margin;mso-width-percent:0;
1500 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1501 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
1502 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1503</v:shape><![endif]--><![if !vml]><img width=350 height=338
1504src="SequentialTutorial_files/image032.png" align=right hspace=12 v:shapes="Picture_x0020_16"><![endif]>While
1505in other projects I might postpone this until later, we can also start on
1506improving the peak fit. We will do this by varying the sample broadening for
1507the major phase (since the instrumental terms are very good.) <B>Click on the
1508first phase (CuCr2O4)</B> and <B>Data tab</B>, <B>click on the <span class=SpellE>Cryst</span>.
1509<span class=GramE>Size and <span class=SpellE>microstrain</span> parameters</B> to
1510add those parameters to the fit.</span><span style='mso-spacerun:yes'>  </span></p>
1511
1512<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1513
1514<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1515repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1516improve to a <span class=SpellE>wR</span> of ~16.</p>
1517
1518<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1519
1520<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1521style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1522style='mso-list:Ignore'>12.<span style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1523can now <B>include the position flag for the background peak</B> in the refinement. Do
1524this using the Background item, as before. Be sure to click on some other box
1525after clicking on the refine flag, so that the setting is recorded. </p>
1526
1527<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1528
1529<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1530the peak widths are still not as well fit as desired. Since strain broadening
1531seems more significant that sample broadening, we could use an anisotropic
1532strain model. Rather than choosing the relative complex generalized model, we
1533can introduce only two terms with the uniaxial model.<span
1534style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1535direction works best. Click on the first phase (CuCr2O4) and Data tab and
1536<B>select uniaxial</B> for the <span class=SpellE>Mustrain</span> model and <B>use “0 1
15370” for the Unique axis</B>, <span class=GramE>HKL .</span> <span class=GramE><B>Select
1538refinement for both Equatorial and Axial <span class=SpellE>mustrain</span>.</span></B>
1539</p>
1540
1541<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1542
1543<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the <span
1544class=SpellE>wR</span> to drop to ~14%. Clicking on the Covariance data tree
1545item shows that the goodness of fit (GOF) is 1.1 (corresponding to a reduced <b
1546style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1547color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1548While atomic parameters could now be refined, as shown in the plot, this is
1549clearly a good enough place to start refinement with all the datasets. </p>
1550
1551<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1552mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1049"
1553 type="#_x0000_t75" style='width:339.75pt;height:255pt;visibility:visible;
1554 mso-wrap-style:square'>
1555 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
1556</v:shape><![endif]--><![if !vml]><img 
1557src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1558
1559<h2>Step 2: Prepare for sequential fit. </h2>
1560
1561<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1562
1563<p class=MsoNormal>There is one significant difference between fitting a
1564sequence of datasets versus fitting a single data set. Rather than fitting
1565lattice constants (for which there will be only one set for each phase in the
1566entire refinement), we will use the Hydrostatic/Elastic strain terms
1567(parameters &lt;p<span class=GramE>&gt;:</span>&lt;h&gt;:<span class=SpellE>Dxx</span>)
1568to treat the change in lattice parameters. These items describe the change in
1569lattice parameters and appear in the Phase Data tab, where there is a set for
1570each histogram assigned to the phase. We will make a switch to use this for the
1571current dataset, in preparation for the sequential refinement with all
1572datasets. </p>
1573
1574<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1575
1576<p class=MsoNormal>Also at this point we will temporarily remove variables that
1577could prevent the fit from diverging as the lattice constants shift. As an
1578example, when initially fitting a model with peaks that overlap with the
1579observed peaks, but not very well, the fit might be improved by a change in the
1580phase fractions (that might eliminate our impurity <span class=SpellE>CuO</span>
1581phase) or make peaks quite a bit more broad than appropriate, these changes are
1582improbable and could result in a model that is less correct than the starting
1583point. In such cases the best-fit model may never be found. Accordingly, we
1584will turn off refinement of all parameters except those that determine peak
1585positions (the <span class=SpellE>Dxx</span> terms) and the overall scale
1586factor. We might include the background terms since they are unlikely to affect
1587convergence. </p>
1588
1589<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1590
1591<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1592style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1593style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1594</span></span></span><![endif]><B>Click on the first phase (CuCr2O4) and on the
1595General tab</B>, click on the refine unit cell option to <B>turn off refinement</B>. </p>
1596
1597<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1598style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1599 id="_x0000_i1048" type="#_x0000_t75" style='width:404.25pt;height:86.25pt;
1600 visibility:visible;mso-wrap-style:square'>
1601 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
1602</v:shape><![endif]--><![if !vml]><img width=539 height=115
1603src="SequentialTutorial_files/image036.png" v:shapes="_x0000_i1048"><![endif]></span></p>
1604
1605<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1606
1607<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1608style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1609style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1610</span></span></span><![endif]>On the Data tab, <B>click on the D11, D22 and D33
1611terms</B> to refine the lattice strain terms. While here, to simplify convergence
1612for the sequential refinement, where lattice constants change significantly,
1613<B>turn off the refinement of the three peak width terms and the phase fraction</B>. </p>
1614
1615<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1616style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1617 id="Picture_x0020_72" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:264.75pt;
1618 height:254.25pt;visibility:visible;mso-wrap-style:square'>
1619 <v:imagedata src="SequentialTutorial_files/image037.png" o:title=""/>
1620</v:shape><![endif]--><![if !vml]><img width=353 height=339
1621src="SequentialTutorial_files/image038.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
1622
1623<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1624
1625<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1626style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1627style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1628</span></span></span><![endif]><B>Click on the second phase</B> (<span class=SpellE>CuO</span>)
1629and on the <B>General tab</B>, click on the <B>refine unit cell option</B> to turn off
1630refinement. </p>
1631
1632<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1633
1634<p class=MsoListParagraphCxSpMiddle>On the <B>Data tab</B> for <span class=SpellE>CuO</span>,
1635<B>click on the D11, D22, and D33 terms</B> to refine the lattice strain terms and
1636<B>turn off refinement of the phase fraction</B>.<span style='mso-spacerun:yes'> 
1637</span>We could refine the D13 term (which corresponds to the <span
1638class=SpellE>CuO</span> &#946;* angle), but we do not expect this to change
1639much and expect the refinement to be relatively insensitive to this, due to the
1640small number of <span class=SpellE>CuO</span> peaks that are in the pattern.)</p>
1641
1642<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1643
1644<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1645mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1046"
1646 type="#_x0000_t75" style='width:264pt;height:252.75pt;visibility:visible;
1647 mso-wrap-style:square'>
1648 <v:imagedata src="SequentialTutorial_files/image039.png" o:title="" croptop="2615f"
1649  cropbottom="5827f" cropleft="4311f" cropright="4217f"/>
1650</v:shape><![endif]--><![if !vml]><img width=352 height=337
1651src="SequentialTutorial_files/image040.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
1652
1653<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1654
1655<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1656style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1657style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1658</span></span></span><![endif]>Also at this stage, <B>turn off the all the
1659background refinement terms</B> by clicking on Background on the histogram tree
1660item and removing checks from all items (be sure to click elsewhere in the
1661window before going on to the next step.) </p>
1662
1663<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1664
1665<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1666mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13" o:spid="_x0000_i1045"
1667 type="#_x0000_t75" style='width:290.25pt;height:134.25pt;visibility:visible;
1668 mso-wrap-style:square'>
1669 <v:imagedata src="SequentialTutorial_files/image041.png" o:title="" croptop="4264f"
1670  cropbottom="9111f" cropleft="3592f" cropright="4103f"/>
1671</v:shape><![endif]--><![if !vml]><img width=387 height=179
1672src="SequentialTutorial_files/image042.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1673
1674<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1675
1676<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_33"
1677 o:spid="_x0000_s1038" type="#_x0000_t75" style='position:absolute;left:0;
1678 text-align:left;margin-left:126.25pt;margin-top:0;width:177.45pt;height:234pt;
1679 z-index:251684864;visibility:visible;mso-wrap-style:square;
1680 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1681 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1682 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1683 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1684 mso-position-vertical-relative:margin;mso-width-percent:0;
1685 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1686 <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="2496f"
1687  cropbottom="6233f" cropleft="6198f" cropright="5868f"/>
1688 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1689</v:shape><![endif]--><![if !vml]><img width=237 height=312
1690src="SequentialTutorial_files/image044.png" align=right hspace=12 v:shapes="Picture_x0020_33"><![endif]>Likewise,
1691for the histogram Sample Parameters, <B>turn off the Sample Displacement
1692parameter</B> by clicking on the Sample Parameters item in the histogram entries.</p>
1693
1694<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1695
1696<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1697style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1698style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1699</span></span></span><![endif]>One can confirm that the number of parameters is
1700now 7 (3 <span class=SpellE>Dxx</span> terms for phase 1, 3 <span class=SpellE>Dxx</span>
1701terms for phase 2 and a scale factor.) If the refinement is repeated, the fit
1702quality does not change, since these parameters are completely equivalent to
1703the previous. There may result in very non-zero values for the <span
1704class=SpellE>Dxx</span> parameters, but these are much smaller than their
1705uncertainties and are thus within noise of zero. </p>
1706
1707<h2>Step 3: Import the remaining datasets and duplicate information across
1708histograms.</h2>
1709
1710<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1711
1712<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
1713histogram parameters as well as the phase/histogram parameters and set up to
1714perform a sequential fit. </p>
1715
1716<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1717
1718<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
1719style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1720style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1721</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
1722 o:spid="_x0000_s1037" type="#_x0000_t75" style='position:absolute;left:0;
1723 text-align:left;margin-left:109.05pt;margin-top:576.2pt;width:160.25pt;
1724 height:156.85pt;z-index:251681792;visibility:visible;mso-wrap-style:square;
1725 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1726 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1727 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1728 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1729 mso-position-vertical-relative:margin;mso-width-percent:0;
1730 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1731 <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="3745f"
1732  cropbottom="9062f" cropleft="6179f" cropright="6822f"/>
1733 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1734</v:shape><![endif]--><![if !vml]><img width=214 height=209
1735src="SequentialTutorial_files/image046.png" align=right hspace=12 v:shapes="Picture_x0020_17"><![endif]>The
1736remaining datasets are read <B>using Import/Powder Data/from GSAS powder data file</B>
1737to open a file browser. Again <B>select “zip archive” and the downloaded <span
1738style='font-family:Courier'>SeqTut.zip</span></B> file. <B>Select all the .<span
1739class=SpellE>fxye</span> files</B> except <span style='font-family:Courier'>OH_00.fxye</span>
1740(use of the filter can again be helpful to show just the data file; press Set
1741All and then unselect the one unneeded file). </p>
1742
1743<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1744
1745<p class=MsoListParagraphCxSpMiddle>This time one must <B>select the instrument
1746parameter file</B>. </p>
1747
1748<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1749mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1044"
1750 type="#_x0000_t75" style='width:299.25pt;height:203.25pt;visibility:visible;
1751 mso-wrap-style:square'>
1752 <v:imagedata src="SequentialTutorial_files/image047.png" o:title="" croptop="3160f"
1753  cropbottom="7136f" cropleft="3738f" cropright="3737f"/>
1754</v:shape><![endif]--><![if !vml]><img width=399 height=271
1755src="SequentialTutorial_files/image048.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1756
1757<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1758
1759<p class=MsoListParagraphCxSpMiddle><B>Set all data sets to use the two phases</B>, as
1760before in step 1 #6. </p>
1761
1762<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1763
1764<p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the
1765sequence they will be processed. This is not an issue here, but for some
1766sequential refinements, one may need to use multiple Import operations to read
1767the files in the desired order or rename files so they are listed in the
1768correct order in the file browser. </p>
1769
1770<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1771
1772<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
1773 o:spid="_x0000_s1036" type="#_x0000_t75" style='position:absolute;left:0;
1774 text-align:left;margin-left:105.35pt;margin-top:0;width:156.55pt;height:84.25pt;
1775 z-index:251667456;visibility:visible;mso-wrap-style:square;
1776 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1777 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1778 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1779 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1780 mso-position-vertical-relative:margin;mso-width-percent:0;
1781 mso-height-percent:0;mso-width-relative:margin;mso-height-relative:page'>
1782 <v:imagedata src="SequentialTutorial_files/image049.png" o:title=""/>
1783 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1784</v:shape><![endif]--><![if !vml]><img width=209 height=112
1785src="SequentialTutorial_files/image050.png" align=right hspace=12 v:shapes="Picture_x0020_18"><![endif]>Optional:
1786Note that with this many files to plot, the default graphics mode, which
1787displays all <span class=GramE>datasets</span> can be a bit cumbersome.<span
1788style='mso-spacerun:yes'>  </span>To change this, click on the main entry for
1789any of the datasets (for example the PWDR OH_00.fxye Bank 1), click on the
1790frame of the plot window and press the “s” key.<span style='mso-spacerun:yes'> 
1791</span>(Alternately, press the “K” icon from the list at the bottom of plot,
1792between the “floppy disk” and “question mark” icons and then select “s: toggle
1793single plot” from the pop-up window). </p>
1794
1795<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
1796
1797<h2>Step 4: Import the remaining datasets and duplicate information across
1798histograms.</h2>
1799
1800<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1801
1802<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
1803histogram parameters as well as the phase/histogram parameters and set up to
1804perform a sequential fit. </p>
1805
1806<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
1807
1808<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
1809style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1810style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1811</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_19"
1812 o:spid="_x0000_s1035" type="#_x0000_t75" style='position:absolute;left:0;
1813 text-align:left;margin-left:18.3pt;margin-top:9.2pt;width:69.5pt;height:33pt;
1814 z-index:251668480;visibility:visible;mso-wrap-style:square;
1815 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1816 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1817 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1818 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1819 mso-position-vertical-relative:margin;mso-width-percent:0;
1820 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1821 <v:imagedata src="SequentialTutorial_files/image051.png" o:title=""/>
1822 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1823</v:shape><![endif]--><![if !vml]><img 
1824src="SequentialTutorial_files/image052.png" align=right hspace=12 v:shapes="Picture_x0020_19"><![endif]>Copy
1825the histogram parameters from the first histogram to the new ones: <B>Click on the
1826original PWDR OH_00.fxye Bank 1 entry</B>. Use menu command <B>Commands/Copy <span
1827class=SpellE>params</span></B>. </p>
1828
1829<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1830
1831<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_20"
1832 o:spid="_x0000_s1034" type="#_x0000_t75" style='position:absolute;left:0;
1833 text-align:left;margin-left:111.35pt;margin-top:45.2pt;width:162.55pt;
1834 height:159.05pt;z-index:251669504;visibility:visible;mso-wrap-style:square;
1835 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1836 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1837 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1838 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1839 mso-position-vertical-relative:margin;mso-width-percent:0;
1840 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1841 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/>
1842 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1843</v:shape><![endif]--><![if !vml]><img width=217 height=212
1844src="SequentialTutorial_files/image054.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This
1845causes a dialog box where the sections to be copied are selected. We need to
1846duplicate the Limits, Background and Sample Parameters between all histograms.
1847The Instrument Parameters have not been changed in this exercise and are all
1848read from the same instrument parameter file, but there is no harm in copying
1849them, so the default entries do not need to be changed. <B>Press OK</B>. Note that all
1850parameters are copied except measurement information such as setting angles,
1851temperature, etc. </p>
1852
1853<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1854
1855<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
1856asks which histograms should receive the parameters. <B>Press Set All</B> to select
1857all remaining histograms and then <B>press OK.</B> </p>
1858
1859<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1860
1861<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1862mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1043"
1863 type="#_x0000_t75" style='width:161.25pt;height:159pt;visibility:visible;
1864 mso-wrap-style:square'>
1865 <v:imagedata src="SequentialTutorial_files/image055.png" o:title="" croptop="3169f"
1866  cropbottom="8776f" cropleft="6460f" cropright="6263f"/>
1867</v:shape><![endif]--><![if !vml]><img width=215 height=212
1868src="SequentialTutorial_files/image056.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1869
1870<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
1871demonstrated by examining any of the additional histogram plots (to see the
1872changed lower limit), etc. </p>
1873
1874<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1875
1876<p class=MsoNormal>Copy the Phase/Histogram parameters within each phase. </p>
1877
1878<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1879
1880<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
1881style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1882style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1883</span></span></span><![endif]><B>Click on the first phase</B> (CuCr2O4) and on the
1884<B>Data tab</B>. The press the <B>Copy Button</B>;</p>
1885
1886<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
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1889 mso-wrap-style:square'>
1890 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/>
1891</v:shape><![endif]--><![if !vml]><img width=363 height=416
1892src="SequentialTutorial_files/image058.png" v:shapes="Picture_x0020_16"><![endif]></span><span
1893style='mso-spacerun:yes'> </span></p>
1894
1895<p class=MsoListParagraphCxSpMiddle><span class=GramE>a</span> dialog window
1896appears to select where to copy the parameters. At present GSAS-II includes the
1897originating dataset in the list, and there is no harm in copying parameters to
1898all histograms (including the origin), this is a good chance to show how the
1899toggle button is used. <B>Select only the “OH_00.fxye”</B> entry. Then press the
1900<B>Toggle All</B> button to invert the selections. Then <B>press OK</B>.</p>
1901
1902<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1903
1904<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
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1907 mso-wrap-style:square'>
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1909  cropbottom="9070f" cropleft="5898f" cropright="3179f"/>
1910</v:shape><![endif]--><![if !vml]><img width=229 height=211
1911src="SequentialTutorial_files/image060.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape
1912 id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:156.75pt;
1913 height:156.75pt;visibility:visible;mso-wrap-style:square'>
1914 <v:imagedata src="SequentialTutorial_files/image061.png" o:title="" croptop="3744f"
1915  cropbottom="9050f" cropleft="6461f" cropright="7653f"/>
1916</v:shape><![endif]--><![if !vml]><img width=209 height=209
1917src="SequentialTutorial_files/image062.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1918
1919<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1920
1921<p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place
1922by clicking “Show” for additional banks. </p>
1923
1924<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1925
1926<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
1927style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1928style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1929</span></span></span><![endif]><B>Copy the Phase/Histogram parameters within the
1930second phase</B> by clicking on it (<span class=SpellE>CuO</span>) in the data tree
1931(and possibly on the Data tab.) The press the <B>Copy Button</B> and <B>select the
1932histograms</B> as done in the previous step</p>
1933
1934<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
1935
1936<h2>Step 5: Setup and start the sequential refinement. </h2>
1937
1938<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1939
1940<p class=MsoNormal>At this point we determine which histograms will be used in
1941the fit and set that the resulting parameters from the results of each
1942refinement will be used for the subsequent refinements.</p>
1943
1944<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1945
1946<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
1947style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1948style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1949</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_24"
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1951 text-align:left;margin-left:111.65pt;margin-top:90.2pt;width:162.85pt;
1952 height:156.85pt;z-index:251682816;visibility:visible;mso-wrap-style:square;
1953 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1954 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1955 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1956 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1957 mso-position-vertical-relative:margin;mso-width-percent:0;
1958 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1959 <v:imagedata src="SequentialTutorial_files/image063.png" o:title="" croptop="4033f"
1960  cropbottom="8773f" cropleft="6179f" cropright="5980f"/>
1961 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1962</v:shape><![endif]--><![if !vml]><img width=217 height=209
1963src="SequentialTutorial_files/image064.png" align=right hspace=12 v:shapes="Picture_x0020_24"><![endif]>First,
1964<B>select the Controls item</B> in the data tree and press the <B>Select data button</B>. </p>
1965
1966<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1967mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1039"
1968 type="#_x0000_t75" style='width:267pt;height:84.75pt;visibility:visible;
1969 mso-wrap-style:square'>
1970 <v:imagedata src="SequentialTutorial_files/image065.png" o:title=""/>
1971</v:shape><![endif]--><![if !vml]><img width=356 height=113
1972src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
1973
1974<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms
1975can be selected (it would be equally valid to skip the first histogram, since
1976that has already been fully fit). <B>Press OK</B> and note that the Controls window now
1977lists the number of datasets in the sequential refinement and two new controls.
1978</p>
1979
1980<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1981
1982<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
1983style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
1984style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1985</span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_34"
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1987 text-align:left;margin-left:218.8pt;margin-top:225.2pt;width:270pt;height:95.75pt;
1988 z-index:251683840;visibility:visible;mso-wrap-style:square;
1989 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1990 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1991 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1992 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1993 mso-position-vertical-relative:margin;mso-width-percent:0;
1994 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1995 <v:imagedata src="SequentialTutorial_files/image067.png" o:title="" croptop="5426f"
1996  cropbottom="12546f" cropleft="3993f" cropright="3707f"/>
1997 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1998</v:shape><![endif]--><![if !vml]><img width=360 height=128
1999src="SequentialTutorial_files/image068.png" align=right hspace=12 v:shapes="Picture_x0020_34"><![endif]><B>Check
2000the “Copy results to next histogram” checkbox</B>. This is essential. If this is
2001not selected, then every refinement will start with the current parameters
2002(which are all identical, since they were set with the Copy operations.) The
2003first few refinements will go well, but after the temperature has changed
2004enough, the starting lattice parameters (determined from the cell and <span
2005class=SpellE>Dxx</span> values) will be too far off and the refinements will
2006fail. </p>
2007
2008<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2009
2010<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2011the sequential refinement to start with the last histogram, not the first. <span
2012class=GramE>Sometimes useful, but not here.</span> </p>
2013
2014<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2015
2016<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2017style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2018style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2019</span></span></span><![endif]><B>Change the number of cycles to 10.</B> This is
2020important, so that refinements have enough cycles to fully adjust to the
2021changes in lattice parameters before being used as the starting point for the
2022next refinement. </p>
2023
2024<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2025
2026<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2027style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2028style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
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2033 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2034 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2035 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2036 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2037 mso-position-vertical-relative:margin;mso-width-percent:0;
2038 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2039 <v:imagedata src="SequentialTutorial_files/image069.png" o:title=""/>
2040 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2041</v:shape><![endif]--><![if !vml]><img 
2042src="SequentialTutorial_files/image070.png" align=right hspace=12 v:shapes="Picture_x0020_28"><![endif]>Start
2043the sequential refinement with the <B>Calculate/Sequential refine</B></p>
2044
2045<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2046
2047<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2048style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2049the parameters in each refinement will not agree and the refinement will stop
2050with an error such as this: </p>
2051
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2099" filled="f" strokecolor="#4f81bd">
2100  <v:path arrowok="t"/>
2101  <v:textbox>
2102   <![if !mso]>
2103   <table cellpadding=0 cellspacing=0 width="100%">
2104    <tr>
2105     <td><![endif]>
2106     <div>
2107     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2108     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2109     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2110     <p class=MsoNormal><span class=GramE><span style='font-size:10.0pt;
2111     font-family:Courier'>current</span></span><span style='font-size:10.0pt;
2112     font-family:Courier'> histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2113     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2114     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2115     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2116     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2117     refinement has 7 variables<o:p></o:p></span></p>
2118     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2119     in current but not in previous: 1::Scale, 1::<span class=SpellE>Mustrain<span
2120     class=GramE>;i</span></span>, <o:p></o:p></span></p>
2121     <p class=MsoNormal><o:p>&nbsp;</o:p></p>
2122     </div>
2123     <![if !mso]></td>
2124    </tr>
2125   </table>
2126   <![endif]></v:textbox>
2127  <w:wrap type="topAndBottom"/>
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2129 <table cellpadding=0 cellspacing=0>
2130  <tr>
2131   <td width=48 height=0></td>
2132  </tr>
2133  <tr>
2134   <td></td>
2135   <td><img width=572 height=109 src="SequentialTutorial_files/image071.png"
2136   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;"
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2138  </tr>
2139 </table>
2140 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2141style='mso-ignore:vglayout' clear=ALL>
2142(This error results if the parameters for the second phase were not copied in
2143part 3 so that the phase fraction and strain broadening are retained for all
2144but the first histogram and the 1::<span class=SpellE>D<i style='mso-bidi-font-style:
2145normal'>ii</i></span> terms are only included the first.)</p>
2146
2147<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2148
2149<h2>Step 6: Examine the sequential refinement results.</h2>
2150
2151<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2152
2153<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2154style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2155style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2156</span></span></span><![endif]>When the refinement completes, a window will be
2157displayed where you are asked if you want to load the results:</p>
2158
2159<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2160
2161<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
2162  id="Picture_x0020_29" o:spid="_x0000_s1029" type="#_x0000_t75" style='position:absolute;
2163  left:0;text-align:left;margin-left:78.4pt;margin-top:-102.75pt;width:240.4pt;
2164  height:77.1pt;z-index:251686912;visibility:visible;mso-wrap-style:square;
2165  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2166  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2167  mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
2168  mso-position-horizontal-relative:text;mso-position-vertical:absolute;
2169  mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
2170  mso-width-relative:page;mso-height-relative:page'>
2171  <v:imagedata src="SequentialTutorial_files/image072.png" o:title=""
2172   croptop="5978f" cropbottom="14816f" cropleft="4284f" cropright="4357f"/>
2173  <w:wrap type="topAndBottom"/>
2174 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2175 <table cellpadding=0 cellspacing=0 align=left>
2176  <tr>
2177   <td width=104 height=0></td>
2178  </tr>
2179  <tr>
2180   <td></td>
2181   <td><img width=321 height=103 src="SequentialTutorial_files/image073.png"
2182   v:shapes="Picture_x0020_29"></td>
2183  </tr>
2184 </table>
2185 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2186style='mso-ignore:vglayout' clear=ALL>
2187</p>
2188
2189<p class=MsoListParagraphCxSpMiddle><B>After clicking on OK</B>, the Sequential
2190Results item in the data tree is automatically selected, which displays a
2191summary of the refinement results as a large table. </p>
2192
2193<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2194
2195<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2196mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1038"
2197 type="#_x0000_t75" style='width:353.25pt;height:179.25pt;visibility:visible;
2198 mso-wrap-style:square'>
2199 <v:imagedata src="SequentialTutorial_files/image074.png" o:title="" croptop="2939f"
2200  cropbottom="7921f" cropleft="2809f" cropright="3415f"/>
2201</v:shape><![endif]--><![if !vml]><img width=471 height=239
2202src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2203
2204<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2205
2206<p class=MsoListParagraphCxSpMiddle>The first column shows the weighted profile
2207R-factor, from each fit. This shows a steady increase with temperature, as
2208might be expected if there were a systematic change in some sample parameters,
2209such as strain or background or even atomic coordinates (which have not yet
2210been fit). The &#916;&#967;<sup>2</sup> value in the second column shows the
2211percent improvement in &#967;<sup>2</sup> seen in the last cycle of refinement.
2212<span class=GramE>(If this changes from 4.1 to 4.0, then the value will be
2213100*(4.1-4.0)/4.0, or 2.5).</span> Since the convergence criterion in the
2214controls is 0.0001 (or 0.01%) we can see that only two of the refinements shown
2215failed to converge – these are highlighted in yellow. However, these shifts are
2216still quite small, so that there is no reason to provide further cycles of
2217refinement without adding new variable parameters. </p>
2218
2219<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2220
2221<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2222sample parameters that vary across the datasets, here only temperature and then
2223the direct cell lattice constants for each phase, generated from the A<i
2224style='mso-bidi-font-style:normal'>x</i> and <span class=SpellE>D<i
2225style='mso-bidi-font-style:normal'>ij</i></span> terms. Scrolling further shows
2226the values of each refined parameter. </p>
2227
2228<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2229
2230<p class=MsoListParagraphCxSpMiddle>Before going farther, it is useful to
2231review the trends in the lattice parameters as a sanity check. This can be done
2232by <B>double-clicking on a column of the table</B>, such as the 0::b parameter, which
2233displays this plot:</p>
2234
2235<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2236
2237<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2238mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1037"
2239 type="#_x0000_t75" style='width:348.75pt;height:300pt;visibility:visible;
2240 mso-wrap-style:square'>
2241 <v:imagedata src="SequentialTutorial_files/image076.png" o:title="" croptop="1185f"
2242  cropbottom="2863f" cropleft="1936f" cropright="1768f"/>
2243</v:shape><![endif]--><![if !vml]><img width=465 height=400
2244src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2245
2246<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2247
2248<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_43"
2249 o:spid="_x0000_s1028" type="#_x0000_t75" style='position:absolute;left:0;
2250 text-align:left;margin-left:108.85pt;margin-top:423.2pt;width:160.05pt;
2251 height:154.9pt;z-index:251687936;visibility:visible;mso-wrap-style:square;
2252 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2253 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2254 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2255 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2256 mso-position-vertical-relative:margin;mso-width-percent:0;
2257 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2258 <v:imagedata src="SequentialTutorial_files/image078.png" o:title="" croptop="4537f"
2259  cropbottom="8924f" cropleft="6531f" cropright="6547f"/>
2260 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2261</v:shape><![endif]--><![if !vml]><img width=213 height=207
2262src="SequentialTutorial_files/image079.png" align=right hspace=12 v:shapes="Picture_x0020_43"><![endif]>Pressing
2263the “K” icon or <B>pressing the “s” key</B> brings up a menu where the x-axis can be selected
2264as temperature. If the plot fails to update, click on another column and then
2265return to the original column. </p>
2266
2267<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2268
2269<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2270mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1036"
2271 type="#_x0000_t75" style='width:291.75pt;height:222pt;visibility:visible;
2272 mso-wrap-style:square'>
2273 <v:imagedata src="SequentialTutorial_files/image080.png" o:title=""/>
2274</v:shape><![endif]--></span></p>
2275
2276<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2277
2278<h2>Step 6: Continue the sequential refinement. </h2>
2279
2280<p class=MsoNormal>At this point we choose to continue the refinements from
2281their current values (note that the “Copy results to next histogram” checkbox
2282is automatically unchecked after a successful sequential refinement.) including
2283some additional parameters in the refinement. We will do this is a few steps. </p>
2284
2285<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2286style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2287style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2288</span></span></span><![endif]><B>Restore the refinement of background parameters</B> as before for
2289any one histogram and then <B>use the File/Copy flags</B> menu item to copy these
2290refinement flags (only) to all other histograms (not in this case, since all
2291values are the same, the same result would be obtained from the File/Copy menu
2292item, but this in general is not what one wants to do.)</p>
2293
2294<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2295
2296<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2297mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
2298 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:4in;
2299 height:132pt;visibility:visible;mso-wrap-style:square'>
2300 <v:imagedata src="SequentialTutorial_files/image082.png" o:title="" croptop="4514f"
2301  cropbottom="9604f" cropleft="4103f" cropright="3837f"/>
2302</v:shape><![endif]--><![if !vml]><img width=384 height=176
2303src="SequentialTutorial_files/image083.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p>
2304
2305<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2306
2307<p class=MsoListParagraphCxSpLast><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
2308 o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0;
2309 text-align:left;margin-left:0;margin-top:0;width:56pt;height:35pt;z-index:251688960;
2310 visibility:visible;mso-wrap-style:square;mso-width-percent:0;
2311 mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
2312 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
2313 mso-position-horizontal:left;mso-position-horizontal-relative:margin;
2314 mso-position-vertical:top;mso-position-vertical-relative:margin;
2315 mso-width-percent:0;mso-height-percent:0;mso-width-relative:page;
2316 mso-height-relative:page'>
2317 <v:imagedata src="SequentialTutorial_files/image084.png" o:title=""/>
2318 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2319</v:shape><![endif]--><![if !vml]><img 
2320src="SequentialTutorial_files/image085.png" align=left hspace=12 v:shapes="Picture_x0020_48"><![endif]><span
2321style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2322 id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158.25pt;
2323 height:152.25pt;visibility:visible;mso-wrap-style:square'>
2324 <v:imagedata src="SequentialTutorial_files/image086.png" o:title=""/>
2325</v:shape><![endif]--><![if !vml]><img 
2326src="SequentialTutorial_files/image087.png" v:shapes="Picture_x0020_49"><![endif]></span></p>
2327
2328<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2329
2330<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2331style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2332style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2333</span></span></span><![endif]>Likewise, <B>include the Sample X displacement</B>
2334parameter and again use the <B>Command/Copy flags menu item.</B> </p>
2335
2336<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2337
2338<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2339mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1033"
2340 type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:177.75pt;
2341 height:233.25pt;visibility:visible;mso-wrap-style:square'>
2342 <v:imagedata src="SequentialTutorial_files/image088.png" o:title="s1"
2343  croptop="2496f" cropbottom="6549f" cropleft="5811f" cropright="6065f"/>
2344</v:shape><![endif]--><![if !vml]><img width=237 height=311
2345src="SequentialTutorial_files/image089.png"
2346alt="Description: BHT3 HD:private:tmp:s1.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2347
2348<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2349
2350<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2351style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2352style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2353</span></span></span><![endif]>For Phase parameters <B>add the three broadening
2354terms</B> for the CuCr<sub>2</sub>O<sub>4</sub> phase and the <B>press the “Copy
2355flags?” button</B>. (Important: not the Copy button!) For the <B><span class=SpellE>CuO</span>
2356phase, add the single sample broadening term and the remaining lattice
2357parameter</B> via the D13 term.<span style='mso-spacerun:yes'>  </span>Again, <B>use
2358the “Copy flags?” button</B>. Note that an additional step is needed in order to
2359vary Phase fractions, as will be discussed below. </p>
2360
2361<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2362
2363<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2364mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52" o:spid="_x0000_i1032"
2365 type="#_x0000_t75" style='width:249pt;height:180.75pt;visibility:visible;
2366 mso-wrap-style:square'>
2367 <v:imagedata src="SequentialTutorial_files/image090.png" o:title=""/>
2368</v:shape><![endif]--><![if !vml]><img 
2369src="SequentialTutorial_files/image091.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
2370
2371<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2372
2373<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2374mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031"
2375 type="#_x0000_t75" style='width:249pt;height:186.75pt;visibility:visible;
2376 mso-wrap-style:square'>
2377 <v:imagedata src="SequentialTutorial_files/image092.png" o:title=""/>
2378</v:shape><![endif]--><![if !vml]><img 
2379src="SequentialTutorial_files/image093.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
2380
2381<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2382
2383<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2384style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2385style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2386</span></span></span><![endif]>Start the sequential refinement again with the
2387<B>Calculate/Sequential refine menu item</B>. The fits are significantly improved at
2388higher temperatures, with <span class=SpellE>R<sub>wp</sub></span> values
2389between 13.8 and 17.</p>
2390
2391<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2392
2393<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2394style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2395style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2396</span></span></span><![endif]>We can now add the phase fractions into the
2397refinement, by clicking on the Phase fraction checkbox and Copy Flags button
2398for both phases. However, if the refinement is attempted it will fail as soon
2399as the second histogram is refined with this error:</p>
2400
2401<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2402
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2409  mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
2410  mso-position-horizontal:absolute;mso-position-horizontal-relative:text;
2411  mso-position-vertical:absolute;mso-position-vertical-relative:text;
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2446" filled="f" strokecolor="#4f81bd">
2447  <v:path arrowok="t"/>
2448  <v:textbox>
2449   <![if !mso]>
2450   <table cellpadding=0 cellspacing=0 width="100%">
2451    <tr>
2452     <td><![endif]>
2453     <div>
2454     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2455     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2456     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2457     <p class=MsoNormal><span class=GramE><span style='font-size:10.0pt;
2458     font-family:Courier'>current</span></span><span style='font-size:10.0pt;
2459     font-family:Courier'> histogram PWDR OH_04.fxye Bank 1 has 24 variables<o:p></o:p></span></p>
2460     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2461     in previous but not in current<span class=GramE>: ::constr0</span>, <o:p></o:p></span></p>
2462     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2463     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2464     refinement has 23 variables<o:p></o:p></span></p>
2465     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2466     in current but not in previous: 1::Scale, 0::Scale, <o:p></o:p></span></p>
2467     <p class=MsoNormal><o:p>&nbsp;</o:p></p>
2468     </div>
2469     <![if !mso]></td>
2470    </tr>
2471   </table>
2472   <![endif]></v:textbox>
2473  <w:wrap type="topAndBottom"/>
2474 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2475 <table cellpadding=0 cellspacing=0 align=left>
2476  <tr>
2477   <td width=64 height=0></td>
2478  </tr>
2479  <tr>
2480   <td></td>
2481   <td><img width=572 height=108 src="SequentialTutorial_files/image094.png"
2482   alt="Text Box: **** ERROR - variable list for this histogram does not match previous&#13;&#10;&#13;&#10;current histogram PWDR OH_04.fxye Bank 1 has 24 variables&#13;&#10;Variables in previous but not in current: ::constr0, &#13;&#10;&#13;&#10;Previous refinement has 23 variables&#13;&#10;Variables in current but not in previous: 1::Scale, 0::Scale, &#13;&#10;&#13;&#10;"
2483   v:shapes="Text_x0020_Box_x0020_87"></td>
2484  </tr>
2485 </table>
2486 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2487style='mso-ignore:vglayout' clear=ALL>
2488</p>
2489
2490<p class=MsoListParagraphCxSpMiddle>One additional step is needed to switch the
2491constraints to work properly. Note that constraint we defined before (on <span
2492style='font-family:Courier'>0:0:Scale</span> and <span style='font-family:Courier'>1:0:Scale</span>)
2493pertains only to the first histogram. Note that a constraint is ignored if none
2494of the variables in it are included in the refinement, so this constraint only
2495affects the first histogram, giving rise to the error above. We could set up a
2496constraint for each histogram that has been added, but this would be rather
2497tedious to set up. The alternate is to set up a constraint where a wildcard (<span
2498style='font-family:Courier'>*</span>) is used. Wildcards only apply to
2499sequential fits and causes the current histogram number to be inserted for the <span
2500style='font-family:Courier'>*</span> when each histogram is used. </p>
2501
2502<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2503
2504<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <B>click on the
2505Constraints item</B> in the data tree and the <B>Select tab/”Histogram/Phase”
2506menu<span style='mso-spacerun:yes'>  </span>item</B>, and then <B>click on the
2507Edit/Add constraint</B> menu item. From the menu, we want one of the two <B>x<span
2508style='font-family:Courier'>:*<span class=GramE>:Scale</span></span> wild card
2509phase fractions</B>. </p>
2510
2511<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2512style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2513 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:359.25pt;
2514 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2515 <v:imagedata src="SequentialTutorial_files/image095.png" o:title="" croptop="3844f"
2516  cropbottom="8174f" cropleft="3258f" cropright="2910f"/>
2517</v:shape><![endif]--><![if !vml]><img width=479 height=207
2518src="SequentialTutorial_files/image096.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2519
2520<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching
2521variable in the next window, so <B>select that and press OK</B>.</p>
2522
2523<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2524mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1029"
2525 type="#_x0000_t75" style='width:311.25pt;height:104.25pt;visibility:visible;
2526 mso-wrap-style:square'>
2527 <v:imagedata src="SequentialTutorial_files/image097.png" o:title="" croptop="5557f"
2528  cropbottom="11943f" cropleft="3390f" cropright="3551f"/>
2529</v:shape><![endif]--><![if !vml]><img width=415 height=139
2530src="SequentialTutorial_files/image098.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2531
2532<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2533
2534<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2535constraints will then be shown. </p>
2536
2537<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2538mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1028"
2539 type="#_x0000_t75" style='width:249.75pt;height:83.25pt;visibility:visible;
2540 mso-wrap-style:square'>
2541 <v:imagedata src="SequentialTutorial_files/image099.png" o:title="" croptop="6527f"
2542  cropbottom="13784f" cropleft="4299f" cropright="4371f"/>
2543</v:shape><![endif]--><![if !vml]><img width=333 height=111
2544src="SequentialTutorial_files/image100.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2545
2546<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2547
2548<p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
2549refining the first histograms, so <B>press the delete button next to the first</B> to
2550remove it.</p>
2551
2552<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2553style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2554 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:252.75pt;
2555 height:84pt;visibility:visible;mso-wrap-style:square'>
2556 <v:imagedata src="SequentialTutorial_files/image101.png" o:title="" croptop="7993f"
2557  cropbottom="14017f" cropleft="4425f" cropright="4157f"/>
2558</v:shape><![endif]--><![if !vml]><img width=337 height=112
2559src="SequentialTutorial_files/image102.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2560
2561<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2562
2563<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2564style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2565style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2566</span></span></span><![endif]>Start the sequential refinement again with the
2567<B>Calculate/Sequential refine menu item.</B> Three new columns appear at the end of
2568the table, <span class=GramE>for <span style='font-family:Courier'>::</span></span><span
2569style='font-family:Courier'>constr0</span> (generated by the constraint) and
2570the initial variables, <span style='font-family:Courier'>0:*:Scale</span> and <span
2571style='font-family:Courier'>1:*:Scale</span>. Changes to the <span
2572class=SpellE>R<sub>wp</sub></span> values are quite small, even though the
2573value for the minor phase changes significantly. This indicates that the
2574refinement is relatively insensitive to these values. </p>
2575
2576<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2577
2578<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
2579refinement will be atomic parameters. Note that these are handled a bit
2580differently than the previous things we have fit. There is only one set of
2581coordinates for each phase and these will be refined for each histogram, but
2582are not saved individually, except in the summary table.<span
2583style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
2584from the last histogram will be used to fit the first. The Reverse order
2585checkbox on the Controls causes the sequential refinement to start with the
2586last histogram, which would avoid this problem. </p>
2587
2588<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2589
2590<p class=MsoListParagraphCxSpMiddle><B>Click on the CuCr2O4 phase</B> to and then the
2591atoms tab. <B>Double-click on the refine label</B> at the top of the atoms table, a
2592refinement controls dialog opens, <B>select X to refine coordinates (only O has
2593coordinates not fixed by symmetry) and U</B> to refine the atomic displacement (<span
2594class=SpellE>Uiso</span>) values.<span style='mso-spacerun:yes'>  </span><B>Press
2595OK.</B> </p>
2596
2597<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2598mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1026"
2599 type="#_x0000_t75" style='width:167.25pt;height:156pt;visibility:visible;
2600 mso-wrap-style:square'>
2601 <v:imagedata src="SequentialTutorial_files/image103.png" o:title=""/>
2602</v:shape><![endif]--><![if !vml]><img width=223 height=208
2603src="SequentialTutorial_files/image104.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2604
2605<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
2606
2607<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2608mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025"
2609 type="#_x0000_t75" style='width:353.25pt;height:152.25pt;visibility:visible;
2610 mso-wrap-style:square'>
2611 <v:imagedata src="SequentialTutorial_files/image105.png" o:title=""/>
2612</v:shape><![endif]--><![if !vml]><img width=471 height=203
2613src="SequentialTutorial_files/image106.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2614
2615<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
2616directly in all histograms, no Copy or Copy flags menu item is needed or even
2617available. </p>
2618
2619<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2620
2621<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2622style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span
2623style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2624</span></span></span><![endif]>Start the sequential refinement again with the
2625<B>Calculate/Sequential refine menu item</B>. The fits are significantly improved at
2626higher temperatures, with <span class=SpellE>R<sub>wp</sub></span> values
2627between 13.8 and 16.4. Be sure to save the project file by <B>clicking on the File/Save project
2628menu item</B>, since this will be of use for a later tutorial.</p>
2629
2630<p>This completes the sequential refinement tutorial, although many
2631more things could be attempted to further improve the refinement
2632quality. In the <a href="ParametricFitting.htm">Parametric
2633Fitting and Pseudo Variables for Sequential Fits</a> tutorial,
2634functions of fitted parameters are computed and plotted and
2635results are fitted to equations of state.</p> 
2636
2637</div>
2638
2639</body>
2640
2641</html>
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