source: trunk/help/SequentialTutorial.htm @ 1434

Last change on this file since 1434 was 1434, checked in by vondreele, 8 years ago

fix properties

  • Property svn:mime-type set to text/html
File size: 167.6 KB
Line 
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379        mso-font-charset:128;
380        mso-generic-font-family:modern;
381        mso-font-pitch:fixed;
382        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
383@font-face
384        {font-family:Cambria;
385        panose-1:2 4 5 3 5 4 6 3 2 4;
386        mso-font-charset:0;
387        mso-generic-font-family:roman;
388        mso-font-pitch:variable;
389        mso-font-signature:-536870145 1073743103 0 0 415 0;}
390@font-face
391        {font-family:Calibri;
392        panose-1:2 15 5 2 2 2 4 3 2 4;
393        mso-font-charset:0;
394        mso-generic-font-family:swiss;
395        mso-font-pitch:variable;
396        mso-font-signature:-536870145 1073786111 1 0 415 0;}
397@font-face
398        {font-family:"Lucida Grande";
399        mso-font-alt:"Times New Roman";
400        mso-font-charset:0;
401        mso-generic-font-family:auto;
402        mso-font-pitch:variable;
403        mso-font-signature:0 1342218751 0 0 447 0;}
404@font-face
405        {font-family:"\@MS Gothic";
406        panose-1:2 11 6 9 7 2 5 8 2 4;
407        mso-font-charset:128;
408        mso-generic-font-family:modern;
409        mso-font-pitch:fixed;
410        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
411@font-face
412        {font-family:"\@MS Mincho";
413        panose-1:2 2 6 9 4 2 5 8 3 4;
414        mso-font-charset:128;
415        mso-generic-font-family:modern;
416        mso-font-pitch:fixed;
417        mso-font-signature:-536870145 1791491579 18 0 131231 0;}
418 /* Style Definitions */
419 p.MsoNormal, li.MsoNormal, div.MsoNormal
420        {mso-style-unhide:no;
421        mso-style-qformat:yes;
422        mso-style-parent:"";
423        margin:0in;
424        margin-bottom:.0001pt;
425        mso-pagination:widow-orphan;
426        font-size:12.0pt;
427        mso-bidi-font-size:10.0pt;
428        font-family:"Times New Roman","serif";
429        mso-fareast-font-family:"MS Mincho";
430        mso-fareast-language:JA;}
431h1
432        {mso-style-priority:9;
433        mso-style-unhide:no;
434        mso-style-qformat:yes;
435        mso-style-link:"Heading 1 Char";
436        mso-style-next:Normal;
437        margin-top:24.0pt;
438        margin-right:0in;
439        margin-bottom:0in;
440        margin-left:0in;
441        margin-bottom:.0001pt;
442        mso-pagination:widow-orphan lines-together;
443        page-break-after:avoid;
444        mso-outline-level:1;
445        font-size:18.0pt;
446        mso-bidi-font-size:16.0pt;
447        font-family:"Times New Roman","serif";
448        mso-fareast-font-family:"MS Gothic";
449        mso-font-kerning:0pt;
450        mso-fareast-language:JA;
451        font-weight:bold;}
452h2
453        {mso-style-noshow:yes;
454        mso-style-priority:9;
455        mso-style-qformat:yes;
456        mso-style-link:"Heading 2 Char";
457        mso-style-next:Normal;
458        margin-top:10.0pt;
459        margin-right:0in;
460        margin-bottom:0in;
461        margin-left:0in;
462        margin-bottom:.0001pt;
463        mso-pagination:widow-orphan lines-together;
464        page-break-after:avoid;
465        mso-outline-level:2;
466        font-size:13.0pt;
467        font-family:"Calibri","sans-serif";
468        mso-fareast-font-family:"MS Gothic";
469        color:#4F81BD;
470        mso-fareast-language:JA;
471        font-weight:bold;}
472a:link, span.MsoHyperlink
473        {mso-style-noshow:yes;
474        mso-style-priority:99;
475        color:blue;
476        mso-themecolor:hyperlink;
477        text-decoration:underline;
478        text-underline:single;}
479a:visited, span.MsoHyperlinkFollowed
480        {mso-style-noshow:yes;
481        mso-style-priority:99;
482        color:purple;
483        mso-themecolor:followedhyperlink;
484        text-decoration:underline;
485        text-underline:single;}
486p
487        {mso-style-noshow:yes;
488        mso-style-priority:99;
489        mso-margin-top-alt:auto;
490        margin-right:0in;
491        mso-margin-bottom-alt:auto;
492        margin-left:0in;
493        mso-pagination:widow-orphan;
494        font-size:12.0pt;
495        font-family:"Times New Roman","serif";
496        mso-fareast-font-family:"Times New Roman";
497        mso-fareast-theme-font:minor-fareast;}
498p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
499        {mso-style-noshow:yes;
500        mso-style-priority:99;
501        mso-style-link:"Balloon Text Char";
502        margin:0in;
503        margin-bottom:.0001pt;
504        mso-pagination:widow-orphan;
505        font-size:9.0pt;
506        font-family:"Lucida Grande";
507        mso-fareast-font-family:"MS Mincho";
508        mso-fareast-language:JA;}
509p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
510        {mso-style-noshow:yes;
511        mso-style-priority:34;
512        mso-style-unhide:no;
513        mso-style-qformat:yes;
514        margin-top:0in;
515        margin-right:0in;
516        margin-bottom:0in;
517        margin-left:.5in;
518        margin-bottom:.0001pt;
519        mso-add-space:auto;
520        mso-pagination:widow-orphan;
521        font-size:12.0pt;
522        mso-bidi-font-size:10.0pt;
523        font-family:"Times New Roman","serif";
524        mso-fareast-font-family:"MS Mincho";
525        mso-fareast-language:JA;}
526p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
527        {mso-style-noshow:yes;
528        mso-style-priority:34;
529        mso-style-unhide:no;
530        mso-style-qformat:yes;
531        mso-style-type:export-only;
532        margin-top:0in;
533        margin-right:0in;
534        margin-bottom:0in;
535        margin-left:.5in;
536        margin-bottom:.0001pt;
537        mso-add-space:auto;
538        mso-pagination:widow-orphan;
539        font-size:12.0pt;
540        mso-bidi-font-size:10.0pt;
541        font-family:"Times New Roman","serif";
542        mso-fareast-font-family:"MS Mincho";
543        mso-fareast-language:JA;}
544p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
545        {mso-style-noshow:yes;
546        mso-style-priority:34;
547        mso-style-unhide:no;
548        mso-style-qformat:yes;
549        mso-style-type:export-only;
550        margin-top:0in;
551        margin-right:0in;
552        margin-bottom:0in;
553        margin-left:.5in;
554        margin-bottom:.0001pt;
555        mso-add-space:auto;
556        mso-pagination:widow-orphan;
557        font-size:12.0pt;
558        mso-bidi-font-size:10.0pt;
559        font-family:"Times New Roman","serif";
560        mso-fareast-font-family:"MS Mincho";
561        mso-fareast-language:JA;}
562p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
563        {mso-style-noshow:yes;
564        mso-style-priority:34;
565        mso-style-unhide:no;
566        mso-style-qformat:yes;
567        mso-style-type:export-only;
568        margin-top:0in;
569        margin-right:0in;
570        margin-bottom:0in;
571        margin-left:.5in;
572        margin-bottom:.0001pt;
573        mso-add-space:auto;
574        mso-pagination:widow-orphan;
575        font-size:12.0pt;
576        mso-bidi-font-size:10.0pt;
577        font-family:"Times New Roman","serif";
578        mso-fareast-font-family:"MS Mincho";
579        mso-fareast-language:JA;}
580span.Heading1Char
581        {mso-style-name:"Heading 1 Char";
582        mso-style-priority:9;
583        mso-style-unhide:no;
584        mso-style-locked:yes;
585        mso-style-parent:"";
586        mso-style-link:"Heading 1";
587        mso-ansi-font-size:18.0pt;
588        mso-bidi-font-size:16.0pt;
589        font-family:"Times New Roman","serif";
590        mso-ascii-font-family:"Times New Roman";
591        mso-fareast-font-family:"MS Gothic";
592        mso-hansi-font-family:"Times New Roman";
593        mso-bidi-font-family:"Times New Roman";
594        mso-fareast-language:JA;
595        font-weight:bold;}
596span.Heading2Char
597        {mso-style-name:"Heading 2 Char";
598        mso-style-noshow:yes;
599        mso-style-priority:9;
600        mso-style-unhide:no;
601        mso-style-locked:yes;
602        mso-style-parent:"";
603        mso-style-link:"Heading 2";
604        mso-ansi-font-size:13.0pt;
605        mso-bidi-font-size:13.0pt;
606        font-family:"Calibri","sans-serif";
607        mso-ascii-font-family:Calibri;
608        mso-fareast-font-family:"MS Gothic";
609        mso-hansi-font-family:Calibri;
610        mso-bidi-font-family:"Times New Roman";
611        color:#4F81BD;
612        font-weight:bold;}
613span.BalloonTextChar
614        {mso-style-name:"Balloon Text Char";
615        mso-style-noshow:yes;
616        mso-style-priority:99;
617        mso-style-unhide:no;
618        mso-style-locked:yes;
619        mso-style-parent:"";
620        mso-style-link:"Balloon Text";
621        mso-ansi-font-size:9.0pt;
622        mso-bidi-font-size:9.0pt;
623        font-family:"Lucida Grande";
624        mso-ascii-font-family:"Lucida Grande";
625        mso-hansi-font-family:"Lucida Grande";
626        mso-bidi-font-family:"Lucida Grande";}
627.MsoChpDefault
628        {mso-style-type:export-only;
629        mso-default-props:yes;
630        font-size:10.0pt;
631        mso-ansi-font-size:10.0pt;
632        mso-bidi-font-size:10.0pt;
633        font-family:"Cambria","serif";
634        mso-ascii-font-family:Cambria;
635        mso-fareast-font-family:"MS Mincho";
636        mso-hansi-font-family:Cambria;}
637@page WordSection1
638        {size:8.5in 11.0in;
639        margin:1.0in 1.25in 1.0in 1.25in;
640        mso-header-margin:.5in;
641        mso-footer-margin:.5in;
642        mso-paper-source:0;}
643div.WordSection1
644        {page:WordSection1;}
645 /* List Definitions */
646 @list l0
647        {mso-list-id:177306416;
648        mso-list-type:hybrid;
649        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
650@list l0:level1
651        {mso-level-tab-stop:none;
652        mso-level-number-position:left;
653        text-indent:-.25in;}
654@list l0:level2
655        {mso-level-number-format:alpha-lower;
656        mso-level-tab-stop:none;
657        mso-level-number-position:left;
658        text-indent:-.25in;}
659@list l0:level3
660        {mso-level-number-format:roman-lower;
661        mso-level-tab-stop:none;
662        mso-level-number-position:right;
663        text-indent:-9.0pt;}
664@list l0:level4
665        {mso-level-tab-stop:none;
666        mso-level-number-position:left;
667        text-indent:-.25in;}
668@list l0:level5
669        {mso-level-number-format:alpha-lower;
670        mso-level-tab-stop:none;
671        mso-level-number-position:left;
672        text-indent:-.25in;}
673@list l0:level6
674        {mso-level-number-format:roman-lower;
675        mso-level-tab-stop:none;
676        mso-level-number-position:right;
677        text-indent:-9.0pt;}
678@list l0:level7
679        {mso-level-tab-stop:none;
680        mso-level-number-position:left;
681        text-indent:-.25in;}
682@list l0:level8
683        {mso-level-number-format:alpha-lower;
684        mso-level-tab-stop:none;
685        mso-level-number-position:left;
686        text-indent:-.25in;}
687@list l0:level9
688        {mso-level-number-format:roman-lower;
689        mso-level-tab-stop:none;
690        mso-level-number-position:right;
691        text-indent:-9.0pt;}
692@list l1
693        {mso-list-id:257300979;
694        mso-list-type:hybrid;
695        mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
696@list l1:level1
697        {mso-level-tab-stop:none;
698        mso-level-number-position:left;
699        text-indent:-.25in;}
700@list l1:level2
701        {mso-level-number-format:alpha-lower;
702        mso-level-tab-stop:none;
703        mso-level-number-position:left;
704        text-indent:-.25in;}
705@list l1:level3
706        {mso-level-number-format:roman-lower;
707        mso-level-tab-stop:none;
708        mso-level-number-position:right;
709        text-indent:-9.0pt;}
710@list l1:level4
711        {mso-level-tab-stop:none;
712        mso-level-number-position:left;
713        text-indent:-.25in;}
714@list l1:level5
715        {mso-level-number-format:alpha-lower;
716        mso-level-tab-stop:none;
717        mso-level-number-position:left;
718        text-indent:-.25in;}
719@list l1:level6
720        {mso-level-number-format:roman-lower;
721        mso-level-tab-stop:none;
722        mso-level-number-position:right;
723        text-indent:-9.0pt;}
724@list l1:level7
725        {mso-level-tab-stop:none;
726        mso-level-number-position:left;
727        text-indent:-.25in;}
728@list l1:level8
729        {mso-level-number-format:alpha-lower;
730        mso-level-tab-stop:none;
731        mso-level-number-position:left;
732        text-indent:-.25in;}
733@list l1:level9
734        {mso-level-number-format:roman-lower;
735        mso-level-tab-stop:none;
736        mso-level-number-position:right;
737        text-indent:-9.0pt;}
738@list l2
739        {mso-list-id:321734847;
740        mso-list-type:hybrid;
741        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
742@list l2:level1
743        {mso-level-tab-stop:none;
744        mso-level-number-position:left;
745        text-indent:-.25in;}
746@list l2:level2
747        {mso-level-number-format:alpha-lower;
748        mso-level-tab-stop:none;
749        mso-level-number-position:left;
750        text-indent:-.25in;}
751@list l2:level3
752        {mso-level-number-format:roman-lower;
753        mso-level-tab-stop:none;
754        mso-level-number-position:right;
755        text-indent:-9.0pt;}
756@list l2:level4
757        {mso-level-tab-stop:none;
758        mso-level-number-position:left;
759        text-indent:-.25in;}
760@list l2:level5
761        {mso-level-number-format:alpha-lower;
762        mso-level-tab-stop:none;
763        mso-level-number-position:left;
764        text-indent:-.25in;}
765@list l2:level6
766        {mso-level-number-format:roman-lower;
767        mso-level-tab-stop:none;
768        mso-level-number-position:right;
769        text-indent:-9.0pt;}
770@list l2:level7
771        {mso-level-tab-stop:none;
772        mso-level-number-position:left;
773        text-indent:-.25in;}
774@list l2:level8
775        {mso-level-number-format:alpha-lower;
776        mso-level-tab-stop:none;
777        mso-level-number-position:left;
778        text-indent:-.25in;}
779@list l2:level9
780        {mso-level-number-format:roman-lower;
781        mso-level-tab-stop:none;
782        mso-level-number-position:right;
783        text-indent:-9.0pt;}
784@list l3
785        {mso-list-id:375742000;
786        mso-list-type:hybrid;
787        mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
788@list l3:level1
789        {mso-level-tab-stop:none;
790        mso-level-number-position:left;
791        text-indent:-.25in;}
792@list l3:level2
793        {mso-level-number-format:alpha-lower;
794        mso-level-tab-stop:none;
795        mso-level-number-position:left;
796        text-indent:-.25in;}
797@list l3:level3
798        {mso-level-number-format:roman-lower;
799        mso-level-tab-stop:none;
800        mso-level-number-position:right;
801        text-indent:-9.0pt;}
802@list l3:level4
803        {mso-level-tab-stop:none;
804        mso-level-number-position:left;
805        text-indent:-.25in;}
806@list l3:level5
807        {mso-level-number-format:alpha-lower;
808        mso-level-tab-stop:none;
809        mso-level-number-position:left;
810        text-indent:-.25in;}
811@list l3:level6
812        {mso-level-number-format:roman-lower;
813        mso-level-tab-stop:none;
814        mso-level-number-position:right;
815        text-indent:-9.0pt;}
816@list l3:level7
817        {mso-level-tab-stop:none;
818        mso-level-number-position:left;
819        text-indent:-.25in;}
820@list l3:level8
821        {mso-level-number-format:alpha-lower;
822        mso-level-tab-stop:none;
823        mso-level-number-position:left;
824        text-indent:-.25in;}
825@list l3:level9
826        {mso-level-number-format:roman-lower;
827        mso-level-tab-stop:none;
828        mso-level-number-position:right;
829        text-indent:-9.0pt;}
830@list l4
831        {mso-list-id:931935216;
832        mso-list-type:hybrid;
833        mso-list-template-ids:-1849530802 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
834@list l4:level1
835        {mso-level-tab-stop:none;
836        mso-level-number-position:left;
837        margin-left:.75in;
838        text-indent:-.25in;}
839@list l4:level2
840        {mso-level-number-format:alpha-lower;
841        mso-level-tab-stop:none;
842        mso-level-number-position:left;
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1047<meta name=Title content="">
1048<meta name=Keywords content="">
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1055</head>
1056
1057<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1058
1059<div class=WordSection1>
1060
1061<h1>Sequential refinement of multiple datasets – CuCr<sub>2</sub>O<sub>4</sub>
1062from 7K to 300K</h1>
1063
1064<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1065
1066<p class=MsoNormal>Sequential refinement is a way to fit a series of datasets
1067with a set of closely related models that evolve over the course of the
1068measurements.<span style='mso-spacerun:yes'>  </span>Sequential refinements can
1069be performed in three different ways: </p>
1070
1071<p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto;
1072text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1073style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1074style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1075differing starting parameters for each histogram</p>
1076
1077<p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
1078auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1079style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1080style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>with
1081the same starting parameters for each histogram</p>
1082
1083<p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto;
1084text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span
1085style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1086style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>where
1087the resulting parameters after refinement with a histogram are used as the
1088starting point for the next histogram.</p>
1089
1090<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1091
1092<p class=MsoNormal>In this example, we will fit a temperature series. Note that
1093it is also possible to fit a temperature series as a combined refinement and,
1094as will be seen, one can still deal with thermal expansion (using the
1095Hydrostatic/Elastic strain terms), but a combined refinement would average the
1096atomic parameters across all temperatures. A sequential refinement allows each
1097data set to determine the atomic parameters; their variation with temperature
1098might be of interest.</p>
1099
1100<p class=MsoNormal>If you have not done so already, <a
1101href="Starting%20GSAS.htm">start GSAS-II</a>. Some of the pictures in this
1102tutorial are from a Mac OSX machine; these illustrate the differences in menu
1103location from Windows/Linux machines.<span style='mso-fareast-font-family:"Times New Roman";
1104mso-fareast-theme-font:minor-fareast'><o:p></o:p></span></p>
1105
1106<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1107
1108<p class=MsoNormal>This example assumes that one is already familiar with use of
1109GSAS-II for simple refinements.</p>
1110
1111<h1>Step 1: Fit a single temperature. </h1>
1112
1113<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1114
1115<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1116style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1117style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shapetype
1118 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1119 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1120 <v:stroke joinstyle="miter"/>
1121 <v:formulas>
1122  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
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1137</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_s1046" type="#_x0000_t75"
1138 style='position:absolute;left:0;text-align:left;margin-left:151.8pt;
1139 margin-top:0;width:203pt;height:69.5pt;z-index:251659264;visibility:visible;
1140 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1141 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1142 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1143 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1144 mso-position-vertical-relative:margin;mso-width-percent:0;
1145 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1146 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/>
1147 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1148</v:shape><![endif]--><![if !vml]><img width=271 height=93
1149src="SequentialTutorial_files/image002.jpg" align=right hspace=12 v:shapes="Picture_x0020_1"><![endif]>Use
1150the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1151major-latin;mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu
1152item</span></b> to read the phase information </p>
1153
1154<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1155
1156<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1157style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1158style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>In
1159the file browser dialog window that is created, <span style='mso-bidi-font-weight:
1160bold'>change the file type from<b> “</b></span><b><span style='font-family:
1161"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1162major-latin'>CIF file</span>” </b><span style='mso-bidi-font-weight:bold'>to<b>
1163“</b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1164major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>”</b> and <span
1165style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1166style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1167mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1168bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight:
1169normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1170major-latin;mso-hansi-theme-font:major-latin'>Exercises/sequential</span></b>).
1171Another dialog window will be created showing all the files in the zip archive.
1172To simplify the view to only show the phase files, type “<b style='mso-bidi-font-weight:
1173normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1174major-latin;mso-hansi-theme-font:major-latin'>cif</span></b>” (or “<b
1175style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1176mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b>”
1177– case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select
1178the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1179mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span>
1180</b><span style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1181style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1182mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight:
1183bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1184mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1185</p>
1186
1187<p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the
1188CuO.cif already exist, you will be asked to OK overwriting them.)</p>
1189
1190<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1191
1192<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1193style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1194style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
1195will be asked sequentially for the name for each phase. The defaults (<b
1196style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1197mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>
1198and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1199mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1200are fine, so <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1201major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span
1202style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span
1203style='mso-spacerun:yes'>  </span></p>
1204
1205<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1206
1207<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1208style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
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1213 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1214 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
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1217 mso-position-vertical-relative:margin;mso-width-percent:0;
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1219 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/>
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1222src="SequentialTutorial_files/image004.jpg" align=right hspace=12 v:shapes="Picture_x0020_21"><![endif]><span
1223style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight:
1224normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1225major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span
1226style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1227mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1228to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1229“</b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1230major-latin;mso-hansi-theme-font:major-latin'>zip archive</span>” </b><span
1231style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span
1232style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1233mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight:
1234bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1235mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>
1236(use of the filter can again be helpful) and <span style='mso-bidi-font-weight:
1237bold'>press<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1238mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.
1239</p>
1240
1241<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
1242  id="Picture_x0020_3" o:spid="_x0000_s1044" type="#_x0000_t75" style='position:absolute;
1243  left:0;text-align:left;margin-left:36pt;margin-top:0;width:161.7pt;height:157.3pt;
1244  z-index:251676672;visibility:visible;mso-wrap-style:square;
1245  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1246  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1247  mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
1248  mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1249  mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1250  mso-width-relative:page;mso-height-relative:page'>
1251  <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/>
1252  <w:wrap type="topAndBottom"/>
1253 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
1254 <table cellpadding=0 cellspacing=0>
1255  <tr>
1256   <td width=48 height=0></td>
1257  </tr>
1258  <tr>
1259   <td></td>
1260   <td><img width=216 height=210 src="SequentialTutorial_files/image006.png"
1261   v:shapes="Picture_x0020_3"></td>
1262  </tr>
1263 </table>
1264 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
1265style='mso-ignore:vglayout' clear=ALL>
1266You will be shown the first few lines from the file. Confirm that the selected
1267file is correct by <span style='mso-bidi-font-weight:bold'>pressing<b> </b></span><b><span
1268style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1269mso-hansi-theme-font:major-latin'>OK</span>.</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_1" o:spid="_x0000_i1057"
1273 type="#_x0000_t75" style='width:237.75pt;height:125.25pt;visibility:visible;
1274 mso-wrap-style:square'>
1275 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/>
1276</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=167
1277src="SequentialTutorial_files/image008.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1278
1279<p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file
1280with the matching name (<b style='mso-bidi-font-weight:normal'><span
1281style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1282mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p>
1283
1284<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1285
1286<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1287style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1288style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Map
1289the phases to the data: After reading in the dataset, a window used to select
1290phases is shown. <span style='mso-bidi-font-weight:bold'>Select both phases and
1291press<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1292mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span
1293style='mso-spacerun:yes'>  </span></p>
1294
1295<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1296mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" o:spid="_x0000_i1056"
1297 type="#_x0000_t75" style='width:176.25pt;height:146.25pt;visibility:visible;
1298 mso-wrap-style:square'>
1299 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/>
1300</v:shape><![endif]--><![if !vml]><img border=0 width=235 height=195
1301src="SequentialTutorial_files/image010.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1302
1303<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1304
1305<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1306style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1307style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
1308 id="Picture_x0020_4" o:spid="_x0000_s1043" type="#_x0000_t75" style='position:absolute;
1309 left:0;text-align:left;margin-left:199.05pt;margin-top:0;width:250.25pt;
1310 height:127.15pt;z-index:251677696;visibility:visible;mso-wrap-style:square;
1311 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1312 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1313 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1314 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1315 mso-position-vertical-relative:margin;mso-width-percent:0;
1316 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1317 <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/>
1318 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1319</v:shape><![endif]--><![if !vml]><img width=334 height=170
1320src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_4"><![endif]>We
1321want to fit the lattice parameters, background, and a phase fraction
1322initially.<span style='mso-spacerun:yes'>  </span>To illustrate how constraints
1323are used, we will refine both phase fractions, but constrain their sum to be
1324one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on
1325the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1326mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Constraints</span>
1327</b><span style='mso-bidi-font-weight:bold'>item</span> in the data tree and
1328the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1329major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span>
1330</b><span style='mso-bidi-font-weight:bold'>menu<span
1331style='mso-spacerun:yes'>  </span>item</span>, and then <span style='mso-bidi-font-weight:
1332bold'>click on the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1333mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Edit/Add</span>
1334</b><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1335major-latin;mso-hansi-theme-font:major-latin'>constraint</span></b><span
1336style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p>
1337
1338<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1339mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1055"
1340 type="#_x0000_t75" style='width:78pt;height:54pt;visibility:visible;
1341 mso-wrap-style:square'>
1342 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/>
1343</v:shape><![endif]--><![if !vml]><img border=0 width=104 height=72
1344src="SequentialTutorial_files/image014.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
1345style='mso-spacerun:yes'> </span></p>
1346
1347<p class=MsoListParagraphCxSpMiddle>In the next window use a <b
1348style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1349mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b>
1350of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1351mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b>
1352to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select
1353the phase fraction for the first phase<b> </b></span><b><span style='font-family:
1354"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1355major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight:
1356normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1357major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span
1358style='font-family:Courier'>,</span> would work too) </p>
1359
1360<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1361mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1054"
1362 type="#_x0000_t75" style='width:327.75pt;height:129pt;visibility:visible;
1363 mso-wrap-style:square'>
1364 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/>
1365</v:shape><![endif]--><![if !vml]><img border=0 width=437 height=172
1366src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span
1367style='mso-spacerun:yes'> </span></p>
1368
1369<p class=MsoListParagraphCxSpMiddle>In the next window, either <span
1370style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span
1371style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1372mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span
1373style='font-family:Courier'>)</span></b><span style='font-family:"Cambria","serif";
1374mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select
1375all phases (</span><b style='mso-bidi-font-weight:normal'><span
1376style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1377mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family:
1378"Cambria","serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p>
1379
1380<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1381mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053"
1382 type="#_x0000_t75" style='width:338.25pt;height:129.75pt;visibility:visible;
1383 mso-wrap-style:square'>
1384 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/>
1385</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=173
1386src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_10"><![endif]></span><span
1387style='font-family:"Cambria","serif"'><o:p></o:p></span></p>
1388
1389<p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which
1390forces the sum to be 1. (If the desired sum was different or different
1391multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span
1392style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1393mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p>
1394
1395<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1396mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1052"
1397 type="#_x0000_t75" style='width:254.25pt;height:129pt;visibility:visible;
1398 mso-wrap-style:square'>
1399 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/>
1400</v:shape><![endif]--><![if !vml]><img border=0 width=339 height=172
1401src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1402
1403<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1404
1405<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
1407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1408we select the variables to refine. </p>
1409
1410<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1411
1412<p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select
1413the first phase</span> (<b style='mso-bidi-font-weight:normal'><span
1414style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1415mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight:
1416bold'>click on the </span><b><span style='font-family:"Calibri","sans-serif";
1417mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1418cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b
1419style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1420mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b>
1421tab). (On a Mac you will likely need to click on the triangle to the left of
1422the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1423mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b>
1424entry to “open” the tree item). We also want to refine the phase fraction for
1425this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1426style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1427mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight:
1428bold'>tab, click on<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1429mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>show PWDR
1430OH_00.fxye Bank 1</span></b> and <span style='mso-bidi-font-weight:bold'>click
1431on the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1432mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
1433fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause
1434that to be refined.<span style='mso-spacerun:yes'>  </span></p>
1435
1436<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1437mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1051"
1438 type="#_x0000_t75" style='width:260.25pt;height:99pt;visibility:visible;
1439 mso-wrap-style:square'>
1440 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/>
1441</v:shape><![endif]--><![if !vml]><img border=0 width=347 height=132
1442src="SequentialTutorial_files/image022.jpg" v:shapes="Picture_x0020_7"><![endif]></span></p>
1443
1444<p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b
1445style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1446mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>),
1447by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data
1448tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1449style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1450mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight:
1451bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1452style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1453mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also
1454want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight:
1455bold'>select the </span><b><span style='font-family:"Calibri","sans-serif";
1456mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1457style='mso-bidi-font-weight:bold'>tab, click on<b> </b></span><b><span
1458style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1459mso-hansi-theme-font:major-latin'>show PWDR OH_00.fxye Bank 1</span></b> and <span
1460style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1461style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1462mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span
1463style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span
1464style='mso-spacerun:yes'>  </span>Also <span style='mso-bidi-font-weight:bold'>click
1465on the single<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1466mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b>
1467(isotropic) term for this second phase.</p>
1468
1469<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1470
1471<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
1472 o:spid="_x0000_s1042" type="#_x0000_t75" style='position:absolute;left:0;
1473 text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt;
1474 z-index:251678720;visibility:visible;mso-wrap-style:square;
1475 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1476 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1477 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1478 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1479 mso-position-vertical-relative:margin;mso-width-percent:0;
1480 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1481 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/>
1482 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1483</v:shape><![endif]--><![if !vml]><img width=346 height=123
1484src="SequentialTutorial_files/image024.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also
1485<span style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span
1486style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1487mso-hansi-theme-font:major-latin'>Background</span> </b><span style='mso-bidi-font-weight:
1488bold'>entry</span> under <b style='mso-bidi-font-weight:normal'><span
1489style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1490mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> in the
1491GSAS-II data tree (for a Mac, you will likely need to click on the triangle to
1492the left of the entry to “open” the tree item.) Confirm that <b
1493style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1494mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background
1495function</span></b> should already be set as <b style='mso-bidi-font-weight:
1496normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1497major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b> and the <b
1498style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1499mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b>
1500flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span
1501style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1502mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight:
1503bold'>to<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1504mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b>
1505to introduce more background terms. </p>
1506
1507<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1508
1509<p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b
1510style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1511mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1512Parameters</span></b> entry should already be set as refined by default, but
1513you may want to confirm this.</p>
1514
1515<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1516
1517<p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in
1518these data is spurious. It is known to arise from the kapton window in the
1519cryostat used for sample cooling; this was confirmed by collecting data without
1520a sample. We could model this peak, but it is easier to simply drop the data
1521below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight:
1522normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
1523style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1524mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight:
1525bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span
1526style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1527mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b
1528style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1529mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/changed</span></b>
1530box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span
1531style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1532mso-hansi-theme-font:major-latin'>4.5</span>.</b> <b style='mso-bidi-font-weight:
1533normal'><i style='mso-bidi-font-style:normal'><u>Important</u></i></b>: you
1534will have to select the data box (it will turn blue) and then enter the number
1535(<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1536mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>4.5</span></b>)
1537and then click on some other box in the window so that the change registers. </p>
1538
1539<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1540
1541<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1542style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span
1543style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
1544 id="Picture_x0020_15" o:spid="_x0000_s1041" type="#_x0000_t75" style='position:absolute;
1545 left:0;text-align:left;margin-left:102.2pt;margin-top:-53.75pt;width:153.4pt;
1546 height:236.55pt;z-index:251679744;visibility:visible;mso-wrap-style:square;
1547 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1548 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1549 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1550 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1551 mso-position-vertical-relative:margin;mso-width-percent:0;
1552 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1553 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/>
1554 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1555</v:shape><![endif]--><![if !vml]><img width=205 height=315
1556src="SequentialTutorial_files/image026.png" align=right hspace=12 v:shapes="Picture_x0020_15"><![endif]>Optional:
1557confirm that the initial parameters have been selected correctly for refinement
1558using <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span
1559style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1560mso-hansi-theme-font:major-latin'>Calculate/View LS parms</span> </b><span
1561style='mso-bidi-font-weight:bold'>menu item</span> for the main GSAS-II data
1562ttree window. There will be 15 refined parameters: <span style='font-family:
1563Courier'>0::A</span>x (x=0,1,2) and <span style='font-family:Courier'>1::A</span>x
1564(x=0,1,2,4), the reciprocal lattice metric terms for each phase; <span
1565style='font-family:Courier'>:0:Scale</span>, the histogram scale factor, <span
1566style='font-family:Courier'>:0:Back:</span>x (x=0-5), the six background
1567coefficients and <span style='font-family:Courier'>::constr0</span> which is
1568generated from the constraints. The phase factors, x<span style='font-family:
1569Courier'>:0:Scale</span> (x=1,2) are shown as constrained. </p>
1570
1571<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1572
1573<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1574style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span
1575style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1576style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family:
1577"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1578major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'>
1579main GSAS-II menu item</span> to initiate the refinement. Since the project has
1580not been saved, you will be asked to select a name (and optionally a directory)
1581for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'>  </span>The
1582file name <span style='font-family:Courier'>SeqTut.gpx</span> is assumed here.
1583The refinement progresses quickly to a Rw of ~16%. </p>
1584
1585<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1586
1587<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1588style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span
1589style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>There
1590are several additional variables that should now be added. One should always
1591refine a sample displacement parameter or perhaps instead a zero correction. In
1592this case, the best choice is to <span style='mso-bidi-font-weight:bold'>add
1593the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1594mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample X
1595displ.</span> </b><span style='mso-bidi-font-weight:bold'>parameter</span> on
1596the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1597mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1598Parameters</span></b> section of histogram <b style='mso-bidi-font-weight:normal'><span
1599style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1600mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a
1601data range &gt;&gt;90 degrees is needed before the Sample Y displ. term can be
1602included). Note that since this instrument is very well characterized, there is
1603no need to refine any of the instrumental terms. </p>
1604
1605<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1606
1607<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
1608 o:spid="_x0000_s1040" type="#_x0000_t75" style='position:absolute;left:0;
1609 text-align:left;margin-left:230.4pt;margin-top:0;width:281.6pt;height:130.65pt;
1610 z-index:251666432;visibility:visible;mso-wrap-style:square;
1611 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1612 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1613 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1614 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1615 mso-position-vertical-relative:margin;mso-width-percent:0;
1616 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1617 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/>
1618 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1619</v:shape><![endif]--><![if !vml]><img width=375 height=174
1620src="SequentialTutorial_files/image028.png" align=right hspace=12 v:shapes="Picture_x0020_13"><![endif]><span
1621style='mso-fareast-language:EN-US;mso-no-proof:yes'>Selecting</span><b> </b><span
1622style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span style='font-family:
1623"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1624major-latin'>PWDR OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight:
1625bold'>entry</span> shows the “Rietveld plot” and zooming in on different
1626regions of the pattern provides insight on how the fit could be improved. You
1627can alter the view to show the square root of the intensity (use the ‘<b
1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1629mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>S</span></b>’
1630key to toggle this). The background is not well fit in the low angle range and
1631examination shows a “hump” of low-angle scattering from ~4.5 to 6 degrees. This
1632is more easily fit by adding a background peak than extra terms to the
1633background function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span
1634style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1635mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight:
1636bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span
1637style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1638mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span
1639style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family:
1640"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1641major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight:
1642bold'>to<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1643mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span
1644style='mso-spacerun:yes'>  </span><span style='mso-bidi-font-weight:bold'>Change
1645the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span
1646style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1647mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak
1648center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1649mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b>
1650degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span
1651style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1652mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight:
1653bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri","sans-serif";
1654mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span
1655style='mso-bidi-font-weight:bold'>) to be refined</span>.<span
1656style='mso-spacerun:yes'>  </span><b style='mso-bidi-font-weight:normal'><i
1657style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must
1658click on another box to ensure that input is recorded.</p>
1659
1660<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1661
1662<p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then add
1663the position of this peak to the fit. </p>
1664
1665<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1666
1667<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_16"
1668 o:spid="_x0000_s1039" type="#_x0000_t75" style='position:absolute;left:0;
1669 text-align:left;margin-left:211.1pt;margin-top:0;width:262.3pt;height:253.7pt;
1670 z-index:251680768;visibility:visible;mso-wrap-style:square;
1671 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1672 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1673 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1674 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
1675 mso-position-vertical-relative:margin;mso-width-percent:0;
1676 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1677 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/>
1678 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1679</v:shape><![endif]--><![if !vml]><img width=350 height=338
1680src="SequentialTutorial_files/image030.png" align=right hspace=12 v:shapes="Picture_x0020_16"><![endif]>While
1681in other projects I might postpone this until later, we can also start on
1682improving the peak fit. We will do this by varying the sample broadening for
1683the major phase (since the instrumental terms are very good.) <span
1684style='mso-bidi-font-weight:bold'>Select the first phase (</span><b><span
1685style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1686mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span style='mso-bidi-font-weight:
1687bold'>)</span> and its <b><span style='font-family:"Calibri","sans-serif";
1688mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span
1689style='mso-bidi-font-weight:bold'>tab</span>, <span style='mso-bidi-font-weight:
1690bold'>click on the </span><b><span style='font-family:"Calibri","sans-serif";
1691mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span
1692style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri","sans-serif";
1693mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span
1694style='mso-bidi-font-weight:bold'> parameters</span> to add them to the
1695fit.<span style='mso-spacerun:yes'>  </span></p>
1696
1697<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1698
1699<p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a
1700repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to
1701improve to a wR of &lt;16%.</p>
1702
1703<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1704
1705<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span
1706style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span
1707style='font:7.0pt "Times New Roman"'>&nbsp; </span></span></span><![endif]>We
1708can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span
1709style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1710mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight:
1711bold'>) for the background peak</span> in the refinement. Do this at the <b
1712style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1713mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b>
1714item, as before. Be sure to click on some other box after clicking on the
1715refine flag, so that the setting is recorded. </p>
1716
1717<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1718
1719<p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that
1720the peak widths are still not as well fit as desired. Since strain broadening
1721seems more significant that sample broadening, we could use an anisotropic
1722strain model. Rather than choosing the relatively complex generalized model, we
1723can introduce only two terms with the uniaxial model.<span
1724style='mso-spacerun:yes'>  </span>Trial and error will show that the 010
1725direction works best. Click on the first phase (<b style='mso-bidi-font-weight:
1726normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1727major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b
1728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1729mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1730tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span
1731style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1732mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b
1733style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1734mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain
1735model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span
1736style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1737mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight:
1738bold'>for the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1739mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b
1740style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1741mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b>
1742. <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span
1743style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1744mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight:
1745bold'> and </span><b><span style='font-family:"Calibri","sans-serif";
1746mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Axial
1747mustrain</span>.</b> </p>
1748
1749<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1750
1751<p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to
1752drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span
1753style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1754mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows
1755that the goodness of fit (GOF) is 1.16 (corresponding to a reduced <b
1756style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1757color:black'>&#967;</span></b><sup>2</sup> of 1.2) with 23 refined parameters.
1758While atomic parameters could now be refined, as shown in the plot, this is
1759clearly a good enough place to start refinement with all the datasets. </p>
1760
1761<p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US;
1762mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1050"
1763 type="#_x0000_t75" style='width:339.75pt;height:255pt;visibility:visible;
1764 mso-wrap-style:square'>
1765 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/>
1766</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=340
1767src="SequentialTutorial_files/image032.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
1768
1769<h1>Step 2: Prepare for sequential fit. </h1>
1770
1771<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
1772
1773<p class=MsoNormal>There is one significant difference between fitting a
1774sequence of datasets versus fitting a single data set. Rather than fitting
1775lattice constants (for which there will be only one set for each phase in the
1776entire refinement), we will use the Hydrostatic/Elastic strain terms
1777(parameters &lt;p&gt;:&lt;h&gt;:Dxx) to treat the change in lattice parameters.
1778These items describe the change in lattice parameters and appear in the Phase
1779Data tab, where there is a set for each histogram assigned to the phase. We
1780will make a switch to use this for the current dataset, in preparation for the
1781sequential refinement with all datasets. </p>
1782
1783<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1784
1785<p class=MsoNormal>Also at this point we will temporarily remove variables that
1786could make the fit diverge as the lattice constants shift. As an example, when
1787initially fitting a model with peaks that overlap with the observed peaks, but
1788not very well, the fit might be improved by a change in the phase fractions
1789(that might eliminate our impurity CuO phase) or make peaks quite a bit broader
1790than appropriate, these changes are improbable and could result in a model that
1791is less correct than the starting point but still be a local LS minimum. In
1792such cases the best-fit model may never be found. Accordingly, we will turn off
1793refinement of all parameters except those that determine peak positions (the
1794Dxx terms) and the overall scale factor. We might include the background terms
1795since they are unlikely to affect convergence. </p>
1796
1797<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
1798
1799<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1800style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1801style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1802style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span
1803style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1804mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight:
1805bold'>and on the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
1806mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span>
1807</b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b
1808style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1809mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit
1810cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off
1811refinement</span>. </p>
1812
1813<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1814style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1815 id="Picture_x0020_9" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:404.25pt;
1816 height:86.25pt;visibility:visible;mso-wrap-style:square'>
1817 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/>
1818</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=115
1819src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1820
1821<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1822
1823<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1824style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1825style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
1826the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1827mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1828tab, <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span
1829style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1830mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight:
1831bold'>, </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1832major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
1833style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri","sans-serif";
1834mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span
1835style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain
1836terms. While here, to simplify convergence for the sequential refinement, where
1837lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn
1838off the refinement of the three peak width terms and the phase fraction</span>.
1839The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1840mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b>
1841window should look something like</p>
1842
1843<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
1844style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1845 id="Picture_x0020_72" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:264.75pt;
1846 height:254.25pt;visibility:visible;mso-wrap-style:square'>
1847 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/>
1848</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=339
1849src="SequentialTutorial_files/image036.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
1850
1851<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1852
1853<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1854style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1855style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1856style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b
1857style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1858mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>)
1859and on the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1860major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span
1861style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span
1862style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1863mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span
1864style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p>
1865
1866<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1867
1868<p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri","sans-serif";
1869mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
1870style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight:
1871bold'>click on the </span><b><span style='font-family:"Calibri","sans-serif";
1872mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span
1873style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri","sans-serif";
1874mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span
1875style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family:
1876"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
1877major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span>
1878to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn
1879off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> 
1880</span>We could refine the <b style='mso-bidi-font-weight:normal'><span
1881style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1882mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the
1883CuO &#946;* angle), but we do not expect this to change much and expect the
1884refinement to be relatively insensitive to this, due to the small number of CuO
1885peaks that are in the pattern.)</p>
1886
1887<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1888
1889<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
1890mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1047"
1891 type="#_x0000_t75" style='width:264pt;height:252.75pt;visibility:visible;
1892 mso-wrap-style:square'>
1893 <v:imagedata src="SequentialTutorial_files/image037.png" o:title="" croptop="2615f"
1894  cropbottom="5827f" cropleft="4311f" cropright="4217f"/>
1895</v:shape><![endif]--><![if !vml]><img border=0 width=352 height=337
1896src="SequentialTutorial_files/image038.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
1897
1898<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1899
1900<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1901style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1902style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
1903at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the
1904background refinement terms</span> by clicking on <b style='mso-bidi-font-weight:
1905normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1906major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the histogram
1907tree item and removing checks from all items (be sure to click elsewhere in the
1908window before going on to the next step.) </p>
1909
1910<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1911
1912<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_33"
1913 o:spid="_x0000_s1038" type="#_x0000_t75" style='position:absolute;left:0;
1914 text-align:left;margin-left:126.25pt;margin-top:682.5pt;width:177.45pt;
1915 height:234pt;z-index:251684864;visibility:visible;mso-wrap-style:square;
1916 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1917 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1918 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1919 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1920 mso-position-vertical-relative:margin;mso-width-percent:0;
1921 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1922 <v:imagedata src="SequentialTutorial_files/image039.png" o:title="" croptop="2496f"
1923  cropbottom="6233f" cropleft="6198f" cropright="5868f"/>
1924 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1925</v:shape><![endif]--><![if !vml]><img width=237 height=312
1926src="SequentialTutorial_files/image040.png" align=right hspace=12 v:shapes="Picture_x0020_33"><![endif]><span
1927style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1928 id="Picture_x0020_13" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:290.25pt;
1929 height:134.25pt;visibility:visible;mso-wrap-style:square'>
1930 <v:imagedata src="SequentialTutorial_files/image041.png" o:title="" croptop="4264f"
1931  cropbottom="9111f" cropleft="3592f" cropright="4103f"/>
1932</v:shape><![endif]--><![if !vml]><img border=0 width=387 height=179
1933src="SequentialTutorial_files/image042.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1934
1935<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1936
1937<p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample
1938Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span
1939style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1940mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span
1941style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1943mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
1944Parameters</span></b> item in the histogram entries.</p>
1945
1946<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1947
1948<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span
1949style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1950style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1951can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3
1952Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the
1953fit quality does not change, since these parameters are completely equivalent
1954to the previous. There may result in very non-zero values for the Dxx
1955parameters, but these are much smaller than their uncertainties and are thus
1956within noise of zero. </p>
1957
1958<h1>Step 3: Import the remaining datasets and duplicate information across
1959histograms.</h1>
1960
1961<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1962
1963<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
1964histogram parameters as well as the phase/histogram parameters and set up to
1965perform a sequential fit. </p>
1966
1967<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1968
1969<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
1970style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1971style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
1972 id="Picture_x0020_17" o:spid="_x0000_s1037" type="#_x0000_t75" style='position:absolute;
1973 left:0;text-align:left;margin-left:109.05pt;margin-top:576.2pt;width:160.25pt;
1974 height:156.85pt;z-index:251681792;visibility:visible;mso-wrap-style:square;
1975 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
1976 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1977 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1978 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
1979 mso-position-vertical-relative:margin;mso-width-percent:0;
1980 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
1981 <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="3745f"
1982  cropbottom="9062f" cropleft="6179f" cropright="6822f"/>
1983 <w:wrap type="square" anchorx="margin" anchory="margin"/>
1984</v:shape><![endif]--><![if !vml]><img width=214 height=209
1985src="SequentialTutorial_files/image044.png" align=right hspace=12 v:shapes="Picture_x0020_17"><![endif]>The
1986remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span
1987style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1988mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b>
1989to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b>
1990</b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1991major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span
1992style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span
1993style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1994mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span
1995style='mso-bidi-font-weight:bold'>Select all the .</span><b><span
1996style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
1997mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight:
1998bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span
1999style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2000mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can
2001again be helpful to show just the data file; press <b style='mso-bidi-font-weight:
2002normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2003major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then
2004unselect the one unneeded file). </p>
2005
2006<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2007
2008<p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight:
2009bold'>select the instrument parameter file</span>. </p>
2010
2011<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2012mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1045"
2013 type="#_x0000_t75" style='width:298.5pt;height:203.25pt;visibility:visible;
2014 mso-wrap-style:square'>
2015 <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="3160f"
2016  cropbottom="7136f" cropleft="3738f" cropright="3737f"/>
2017</v:shape><![endif]--><![if !vml]><img border=0 width=398 height=271
2018src="SequentialTutorial_files/image046.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2019
2020<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2021
2022<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set
2023all data sets to use the two phases</span>, as before in step 1 #6. </p>
2024
2025<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2026
2027<p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the
2028sequence they will be processed. This is not an issue here, but for some
2029sequential refinements, one may need to use multiple Import operations to read
2030the files in the desired order or rename files so they are listed in the
2031correct order in the file browser. </p>
2032
2033<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2034
2035<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
2036 o:spid="_x0000_s1036" type="#_x0000_t75" style='position:absolute;left:0;
2037 text-align:left;margin-left:105.35pt;margin-top:0;width:156.55pt;height:84.25pt;
2038 z-index:251667456;visibility:visible;mso-wrap-style:square;
2039 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2040 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2041 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2042 mso-position-horizontal-relative:margin;mso-position-vertical:bottom;
2043 mso-position-vertical-relative:margin;mso-width-percent:0;
2044 mso-height-percent:0;mso-width-relative:margin;mso-height-relative:page'>
2045 <v:imagedata src="SequentialTutorial_files/image047.png" o:title=""/>
2046 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2047</v:shape><![endif]--><![if !vml]><img width=209 height=112
2048src="SequentialTutorial_files/image048.png" align=right hspace=12 v:shapes="Picture_x0020_18"><![endif]>Optional:
2049Note that the default graphics mode is to display the last dataset read
2050in.<span style='mso-spacerun:yes'>  </span>If you want to see the entire
2051ensemble of data sets, click on the main entry for any of the datasets (for
2052example <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2053mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
2054OH_00.fxye Bank 1</span></b>), click on the frame of the plot window and press
2055the “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2056mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>m</span></b>”
2057key.<span style='mso-spacerun:yes'>  </span>(Alternately, press the “<b
2058style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2059mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b>”
2060icon from the list at the bottom of plot, between the “floppy disk” and
2061“question mark” icons and then select “<b style='mso-bidi-font-weight:normal'><span
2062style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2063mso-hansi-theme-font:major-latin'>m: toggle multidata plot</span></b>” from the
2064pop-up window). The ‘<b style='mso-bidi-font-weight:normal'><span
2065style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2066mso-hansi-theme-font:major-latin'>U</span></b>’, ’<b style='mso-bidi-font-weight:
2067normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2068major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’, ’<b
2069style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2070mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b>’
2071&amp; ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2072mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b>’
2073keys control the appearance of a ‘waterfall plot’. You can then select the ‘<b
2074style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2075mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b>’
2076key for a contour plot of all the data; use ‘<b style='mso-bidi-font-weight:
2077normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2078major-latin;mso-hansi-theme-font:major-latin'>U</span></b>’ and ‘<b
2079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2080mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’
2081keys to change the contrast.</p>
2082
2083<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2084mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14" o:spid="_x0000_i1044"
2085 type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible;
2086 mso-wrap-style:square'>
2087 <v:imagedata src="SequentialTutorial_files/image049.png" o:title=""/>
2088</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2089src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2090
2091<p class=MsoListParagraphCxSpLast>I’ve use ‘<b style='mso-bidi-font-weight:
2092normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2093major-latin;mso-hansi-theme-font:major-latin'>D</span></b>’ to increase the
2094contrast &amp; zoomed in to a location that shows the effect of temperature on
2095the peak positions.</p>
2096
2097<h1>Step 4: Import the remaining datasets and duplicate information across
2098histograms.</h1>
2099
2100<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2101
2102<p class=MsoNormal>In this step we bring in the remaining data, duplicate the
2103histogram parameters as well as the phase/histogram parameters and set up to
2104perform a sequential fit. </p>
2105
2106<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2107
2108<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2109style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2110style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2111 id="Picture_x0020_19" o:spid="_x0000_s1035" type="#_x0000_t75" style='position:absolute;
2112 left:0;text-align:left;margin-left:18.3pt;margin-top:9.2pt;width:69.5pt;
2113 height:33pt;z-index:251668480;visibility:visible;mso-wrap-style:square;
2114 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2115 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2116 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2117 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2118 mso-position-vertical-relative:margin;mso-width-percent:0;
2119 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2120 <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/>
2121 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2122</v:shape><![endif]--><![if !vml]><img width=93 height=44
2123src="SequentialTutorial_files/image051.jpg" align=right hspace=12 v:shapes="Picture_x0020_19"><![endif]>Copy
2124the histogram parameters from the first histogram to the new ones: <span
2125style='mso-bidi-font-weight:bold'>Select the original </span><b><span
2126style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2127mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span
2128style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span
2129style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2130mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p>
2131
2132<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2133
2134<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_20"
2135 o:spid="_x0000_s1034" type="#_x0000_t75" style='position:absolute;left:0;
2136 text-align:left;margin-left:111.35pt;margin-top:45.2pt;width:162.55pt;
2137 height:159.05pt;z-index:251669504;visibility:visible;mso-wrap-style:square;
2138 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2139 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2140 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2141 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2142 mso-position-vertical-relative:margin;mso-width-percent:0;
2143 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2144 <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/>
2145 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2146</v:shape><![endif]--><![if !vml]><img width=217 height=212
2147src="SequentialTutorial_files/image053.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This
2148causes a dialog box where the sections to be copied are selected. We need to
2149duplicate the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2150"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2151major-latin'>Limits</span></b>, <b style='mso-bidi-font-weight:normal'><span
2152style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2153mso-hansi-theme-font:major-latin'>Background</span></b> and <b
2154style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2155mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample
2156Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight:
2157normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2158major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b>
2159have not been changed in this exercise and are all read from the same
2160instrument parameter file, but there is no harm in copying them, so the default
2161entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b>
2162</b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2163major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all
2164parameters are copied except measurement information such as setting angles,
2165temperature, etc. </p>
2166
2167<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2168
2169<p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which
2170asks which histograms should receive the parameters. <span style='mso-bidi-font-weight:
2171bold'>Press<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
2172mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span
2173style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2174mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms
2175and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2176style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2177mso-hansi-theme-font:major-latin'>OK</span>.</b> </p>
2178
2179<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2180
2181<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2182mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1043"
2183 type="#_x0000_t75" style='width:161.25pt;height:159pt;visibility:visible;
2184 mso-wrap-style:square'>
2185 <v:imagedata src="SequentialTutorial_files/image054.png" o:title="" croptop="3169f"
2186  cropbottom="8776f" cropleft="6460f" cropright="6263f"/>
2187</v:shape><![endif]--><![if !vml]><img border=0 width=215 height=212
2188src="SequentialTutorial_files/image055.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2189
2190<p class=MsoListParagraphCxSpLast>That the copy has been performed can be
2191demonstrated by examining any of the additional histogram plots (to see the
2192changed lower limit), etc. Next we need to copy the Phase/Histogram parameters
2193within each phase. </p>
2194
2195<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2196
2197<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2198style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2199style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2200style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b
2201style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2202mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>)
2203and its <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2204major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span
2205style='mso-bidi-font-weight:bold'> tab</span>. Then press the <b><span
2206style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2207mso-hansi-theme-font:major-latin'>Copy?</span></b><span style='mso-bidi-font-weight:
2208bold'> button for </span><b><span style='font-family:"Calibri","sans-serif";
2209mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR
2210OH_00.fxye Bank 1</span></b>;</p>
2211
2212<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2213mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1042"
2214 type="#_x0000_t75" style='width:272.25pt;height:312pt;visibility:visible;
2215 mso-wrap-style:square'>
2216 <v:imagedata src="SequentialTutorial_files/image056.png" o:title=""/>
2217</v:shape><![endif]--><![if !vml]><img border=0 width=363 height=416
2218src="SequentialTutorial_files/image057.png" v:shapes="Picture_x0020_16"><![endif]></span><span
2219style='mso-spacerun:yes'> </span></p>
2220
2221<p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to
2222copy the parameters. At present GSAS-II includes the originating dataset in the
2223list, and there is no harm in copying parameters to all histograms (including
2224the origin), but this is a good chance to show how the toggle button is used. <span
2225style='mso-bidi-font-weight:bold'>Select only the<b> </b></span><b><span
2226style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2227mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> entry. Then press the <b><span
2228style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2229mso-hansi-theme-font:major-latin'>Toggle All</span></b> button to invert the
2230selections. Then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span
2231style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2232mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2233
2234<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2235
2236<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2237mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1041"
2238 type="#_x0000_t75" style='width:171.75pt;height:158.25pt;visibility:visible;
2239 mso-wrap-style:square'>
2240 <v:imagedata src="SequentialTutorial_files/image058.png" o:title="" croptop="3456f"
2241  cropbottom="9070f" cropleft="5898f" cropright="3179f"/>
2242</v:shape><![endif]--><![if !vml]><img border=0 width=229 height=211
2243src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape
2244 id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:156.75pt;
2245 height:156.75pt;visibility:visible;mso-wrap-style:square'>
2246 <v:imagedata src="SequentialTutorial_files/image060.png" o:title="" croptop="3744f"
2247  cropbottom="9050f" cropleft="6461f" cropright="7653f"/>
2248</v:shape><![endif]--><![if !vml]><img border=0 width=209 height=209
2249src="SequentialTutorial_files/image061.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2250
2251<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2252
2253<p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place
2254by clicking “Show” for additional banks. </p>
2255
2256<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2257
2258<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span
2259style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2260style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2261style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within
2262the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span
2263style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2264mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and
2265possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2266"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2267major-latin'>Data</span></b> tab.) Then press the <b><span style='font-family:
2268"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2269major-latin'>Copy?</span> </b><span style='mso-bidi-font-weight:bold'>button</span>
2270and <span style='mso-bidi-font-weight:bold'>select the histograms</span> as
2271done in the previous step</p>
2272
2273<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2274
2275<h1>Step 5: Setup and start the sequential refinement. </h1>
2276
2277<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2278
2279<p class=MsoNormal>At this point we determine which histograms will be used in the
2280fit and set that the resulting parameters from the results of each refinement
2281will be used for the subsequent refinements.</p>
2282
2283<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2284
2285<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2286style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2287style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2288 id="Picture_x0020_24" o:spid="_x0000_s1033" type="#_x0000_t75" style='position:absolute;
2289 left:0;text-align:left;margin-left:111.65pt;margin-top:90.2pt;width:162.85pt;
2290 height:156.85pt;z-index:251682816;visibility:visible;mso-wrap-style:square;
2291 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2292 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2293 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2294 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2295 mso-position-vertical-relative:margin;mso-width-percent:0;
2296 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2297 <v:imagedata src="SequentialTutorial_files/image062.png" o:title="" croptop="4033f"
2298  cropbottom="8773f" cropleft="6179f" cropright="5980f"/>
2299 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2300</v:shape><![endif]--><![if !vml]><img width=217 height=209
2301src="SequentialTutorial_files/image063.png" align=right hspace=12 v:shapes="Picture_x0020_24"><![endif]>First,
2302<span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span
2303style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2304mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight:
2305bold'>item</span> in the data tree and press the <b><span style='font-family:
2306"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2307major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>.
2308</p>
2309
2310<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2311mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1039"
2312 type="#_x0000_t75" style='width:267pt;height:84.75pt;visibility:visible;
2313 mso-wrap-style:square'>
2314 <v:imagedata src="SequentialTutorial_files/image064.png" o:title=""/>
2315</v:shape><![endif]--><![if !vml]><img border=0 width=356 height=113
2316src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2317
2318<p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms
2319can be selected (it would be equally valid to skip the first histogram, since
2320that has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b>
2321</b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2322major-latin;mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b
2323style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2324mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b>
2325window now lists the number of datasets in the sequential refinement and two
2326new controls. </p>
2327
2328<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2329
2330<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2331style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2332style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2333 id="Picture_x0020_34" o:spid="_x0000_s1032" type="#_x0000_t75" style='position:absolute;
2334 left:0;text-align:left;margin-left:218.8pt;margin-top:225.2pt;width:270pt;
2335 height:95.75pt;z-index:251683840;visibility:visible;mso-wrap-style:square;
2336 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2337 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2338 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2339 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2340 mso-position-vertical-relative:margin;mso-width-percent:0;
2341 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2342 <v:imagedata src="SequentialTutorial_files/image066.png" o:title="" croptop="5426f"
2343  cropbottom="12546f" cropleft="3993f" cropright="3707f"/>
2344 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2345</v:shape><![endif]--><![if !vml]><img width=360 height=128
2346src="SequentialTutorial_files/image067.png" align=right hspace=12 v:shapes="Picture_x0020_34"><![endif]><span
2347style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span
2348style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2349mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span
2350style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this
2351is not selected, then every refinement will start with the current parameters
2352(which are all identical, since they were set with the Copy operations.) The
2353first few refinements will go well, but after the temperature has changed
2354enough, the starting lattice parameters (determined from the cell and Dxx
2355values) will be too far off and the refinements will fail. </p>
2356
2357<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2358
2359<p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes
2360the sequential refinement to start with the last histogram, not the first.
2361Sometimes this is useful, but not here. </p>
2362
2363<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2364
2365<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2366style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2367style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2368style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family:
2369"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
2370major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b>
2371</b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2372major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important,
2373so that refinements have enough cycles to fully adjust to the changes in
2374lattice parameters before being used as the starting point for the next
2375refinement. </p>
2376
2377<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p>
2378
2379<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2380style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2381style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><!--[if gte vml 1]><v:shape
2382 id="Picture_x0020_28" o:spid="_x0000_s1031" type="#_x0000_t75" style='position:absolute;
2383 left:0;text-align:left;margin-left:28.3pt;margin-top:513.2pt;width:79.5pt;
2384 height:51.5pt;z-index:251671552;visibility:visible;mso-wrap-style:square;
2385 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2386 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2387 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2388 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2389 mso-position-vertical-relative:margin;mso-width-percent:0;
2390 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2391 <v:imagedata src="SequentialTutorial_files/image068.png" o:title=""/>
2392 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2393</v:shape><![endif]--><![if !vml]><img width=106 height=69
2394src="SequentialTutorial_files/image069.jpg" align=right hspace=12 v:shapes="Picture_x0020_28"><![endif]>Start
2395the sequential refinement with <b><span style='font-family:"Calibri","sans-serif";
2396mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2397refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some
2398time as the refinement works its way through all the histograms.</span></p>
2399
2400<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2401
2402<p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b
2403style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly,
2404the parameters in each refinement will not agree and the refinement will stop
2405with an error such as this: </p>
2406
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2454" filled="f" strokecolor="#4f81bd">
2455  <v:path arrowok="t"/>
2456  <v:textbox>
2457   <![if !mso]>
2458   <table cellpadding=0 cellspacing=0 width="100%">
2459    <tr>
2460     <td><![endif]>
2461     <div>
2462     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2463     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2464     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2465     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2466     histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p>
2467     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2468     in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p>
2469     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2470     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2471     refinement has 7 variables<o:p></o:p></span></p>
2472     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2473     in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p>
2474     <p class=MsoNormal><span style='font-family:"Cambria","serif"'><o:p>&nbsp;</o:p></span></p>
2475     </div>
2476     <![if !mso]></td>
2477    </tr>
2478   </table>
2479   <![endif]></v:textbox>
2480  <w:wrap type="topAndBottom"/>
2481 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2482 <table cellpadding=0 cellspacing=0>
2483  <tr>
2484   <td width=48 height=0></td>
2485  </tr>
2486  <tr>
2487   <td></td>
2488   <td><img width=572 height=109 src="SequentialTutorial_files/image070.png"
2489   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;"
2490   v:shapes="Text_x0020_Box_x0020_3"></td>
2491  </tr>
2492 </table>
2493 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2494style='mso-ignore:vglayout' clear=ALL>
2495(This error results if the parameters for the second phase were not copied in
2496part 3 so that the phase fraction and strain broadening are retained for all
2497but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i>
2498terms are only included the first.)</p>
2499
2500<h1>Step 6: Examine the sequential refinement results.</h1>
2501
2502<p class=MsoListParagraphCxSpFirst><o:p>&nbsp;</o:p></p>
2503
2504<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span
2505style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2506style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>When
2507the refinement completes, a window will be displayed where you are asked if you
2508want to load the results:</p>
2509
2510<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2511
2512<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
2513  id="Picture_x0020_29" o:spid="_x0000_s1029" type="#_x0000_t75" style='position:absolute;
2514  left:0;text-align:left;margin-left:78.4pt;margin-top:-102.75pt;width:240.4pt;
2515  height:77.1pt;z-index:251686912;visibility:visible;mso-wrap-style:square;
2516  mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2517  mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2518  mso-wrap-distance-bottom:0;mso-position-horizontal:absolute;
2519  mso-position-horizontal-relative:text;mso-position-vertical:absolute;
2520  mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
2521  mso-width-relative:page;mso-height-relative:page'>
2522  <v:imagedata src="SequentialTutorial_files/image071.png" o:title=""
2523   croptop="5978f" cropbottom="14816f" cropleft="4284f" cropright="4357f"/>
2524  <w:wrap type="topAndBottom"/>
2525 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2526 <table cellpadding=0 cellspacing=0 align=left>
2527  <tr>
2528   <td width=104 height=0></td>
2529  </tr>
2530  <tr>
2531   <td></td>
2532   <td><img width=321 height=103 src="SequentialTutorial_files/image072.png"
2533   v:shapes="Picture_x0020_29"></td>
2534  </tr>
2535 </table>
2536 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2537style='mso-ignore:vglayout' clear=ALL>
2538</p>
2539
2540<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>After
2541doing </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2542major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b
2543style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2544mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential
2545Results</span></b> item in the data tree is automatically selected, which
2546displays a summary of the refinement results as a large table. </p>
2547
2548<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2549
2550<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2551mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_54" o:spid="_x0000_i1038"
2552 type="#_x0000_t75" style='width:525pt;height:262.5pt;visibility:visible;
2553 mso-wrap-style:square'>
2554 <v:imagedata src="SequentialTutorial_files/image073.png" o:title=""/>
2555</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=350
2556src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
2557
2558<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2559
2560<p class=MsoListParagraphCxSpMiddle>The second column shows the weighted
2561profile R-factor, from each fit. This shows a steady increase with temperature,
2562as might be expected if there were a systematic change in some sample
2563parameters, such as strain or background or even atomic coordinates (which have
2564not yet been fit). The &#916;&#967;<sup>2</sup> value in the third column shows
2565the percent improvement in &#967;<sup>2</sup> seen in the last cycle of
2566refinement. (If this changes from 4.1 to 4.0, then the value will be
2567100*(4.1-4.0)/4.0, or 2.5). Since the convergence criterion in the controls is
25680.0001 (or 0.01%) we can see that only one refinement failed to converge.
2569However, these shifts are still quite small, so that there is no reason to
2570provide further cycles of refinement without adding new variable parameters. </p>
2571
2572<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2573
2574<p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the
2575sample parameters that vary across the datasets, here only temperature and then
2576the direct cell lattice constants for each phase, generated from the A<i
2577style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style:
2578normal'>ij</i> terms. Scrolling further shows the values of each refined
2579parameter. </p>
2580
2581<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2582
2583<p class=MsoListParagraphCxSpMiddle>Before going farther, it is useful to
2584review the trends in the lattice parameters as a sanity check. This can be done
2585by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the
2586table</span>, such as the <b style='mso-bidi-font-weight:normal'><span
2587style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2588mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays
2589this plot:</p>
2590
2591<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2592
2593<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2594mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1037"
2595 type="#_x0000_t75" style='width:349.5pt;height:300pt;visibility:visible;
2596 mso-wrap-style:square'>
2597 <v:imagedata src="SequentialTutorial_files/image074.png" o:title="" croptop="1185f"
2598  cropbottom="2863f" cropleft="1936f" cropright="1768f"/>
2599</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=400
2600src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2601
2602<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2603
2604<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_43"
2605 o:spid="_x0000_s1028" type="#_x0000_t75" style='position:absolute;left:0;
2606 text-align:left;margin-left:108.85pt;margin-top:423.2pt;width:160.05pt;
2607 height:154.9pt;z-index:251687936;visibility:visible;mso-wrap-style:square;
2608 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt;
2609 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
2610 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
2611 mso-position-horizontal-relative:margin;mso-position-vertical:absolute;
2612 mso-position-vertical-relative:margin;mso-width-percent:0;
2613 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'>
2614 <v:imagedata src="SequentialTutorial_files/image076.png" o:title="" croptop="4537f"
2615  cropbottom="8924f" cropleft="6531f" cropright="6547f"/>
2616 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2617</v:shape><![endif]--><![if !vml]><img width=213 height=207
2618src="SequentialTutorial_files/image077.png" align=right hspace=12 v:shapes="Picture_x0020_43"><![endif]>Pressing
2619the “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2620mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b>”
2621icon or <span style='mso-bidi-font-weight:bold'>pressing the “</span><b><span
2622style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2623mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight:
2624bold'>” key</span> brings up a menu where the x-axis can be selected as
2625temperature. If the plot fails to update, click on another column and then
2626return to the original column. </p>
2627
2628<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2629
2630<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2631mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1036"
2632 type="#_x0000_t75" style='width:291.75pt;height:222pt;visibility:visible;
2633 mso-wrap-style:square'>
2634 <v:imagedata src="SequentialTutorial_files/image078.png" o:title=""/>
2635</v:shape><![endif]--><![if !vml]><img border=0 width=389 height=296
2636src="SequentialTutorial_files/image079.jpg" v:shapes="Picture_x0020_45"><![endif]></span></p>
2637
2638<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2639
2640<h1>Step 7: Continue the sequential refinement. </h1>
2641
2642<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2643
2644<p class=MsoNormal>At this point we choose to continue the refinements from
2645their current values (note that the <b style='mso-bidi-font-weight:normal'><span
2646style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2647mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b>
2648checkbox is automatically unchecked after a successful sequential refinement.)
2649including some additional parameters in the refinement. We will do this is a
2650few steps. </p>
2651
2652<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2653style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2654style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2655style='mso-bidi-font-weight:bold'>Restore the refinement of background
2656parameters</span> as before for any one histogram and then <span
2657style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span
2658style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2659mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy
2660these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight:
2661normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2662major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the
2663parameter values as well; probably don’t want to do that here. </p>
2664
2665<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2666
2667<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2668mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
2669 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:4in;
2670 height:132pt;visibility:visible;mso-wrap-style:square'>
2671 <v:imagedata src="SequentialTutorial_files/image080.png" o:title="" croptop="4514f"
2672  cropbottom="9604f" cropleft="4103f" cropright="3837f"/>
2673</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=176
2674src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p>
2675
2676<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2677
2678<p class=MsoListParagraphCxSpLast><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
2679 o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0;
2680 text-align:left;margin-left:0;margin-top:0;width:56pt;height:35pt;z-index:251688960;
2681 visibility:visible;mso-wrap-style:square;mso-width-percent:0;
2682 mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
2683 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
2684 mso-position-horizontal:left;mso-position-horizontal-relative:margin;
2685 mso-position-vertical:top;mso-position-vertical-relative:margin;
2686 mso-width-percent:0;mso-height-percent:0;mso-width-relative:page;
2687 mso-height-relative:page'>
2688 <v:imagedata src="SequentialTutorial_files/image082.png" o:title=""/>
2689 <w:wrap type="square" anchorx="margin" anchory="margin"/>
2690</v:shape><![endif]--><![if !vml]><img width=75 height=47
2691src="SequentialTutorial_files/image083.jpg" align=left hspace=12 v:shapes="Picture_x0020_48"><![endif]><span
2692style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2693 id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158.25pt;
2694 height:152.25pt;visibility:visible;mso-wrap-style:square'>
2695 <v:imagedata src="SequentialTutorial_files/image084.png" o:title=""/>
2696</v:shape><![endif]--><![if !vml]><img border=0 width=211 height=203
2697src="SequentialTutorial_files/image085.jpg" v:shapes="Picture_x0020_49"><![endif]></span></p>
2698
2699<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2700
2701<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2702style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2703style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Likewise,
2704<span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span
2705style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2706mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again
2707use the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2708major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span
2709style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p>
2710
2711<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2712
2713<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2714mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1033"
2715 type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:177.75pt;
2716 height:233.25pt;visibility:visible;mso-wrap-style:square'>
2717 <v:imagedata src="SequentialTutorial_files/image086.png" o:title="s1"
2718  croptop="2496f" cropbottom="6549f" cropleft="5811f" cropright="6065f"/>
2719</v:shape><![endif]--><![if !vml]><img border=0 width=237 height=311
2720src="SequentialTutorial_files/image087.png"
2721alt="Description: BHT3 HD:private:tmp:s1.png" v:shapes="Picture_x0020_84"><![endif]></span></p>
2722
2723<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2724
2725<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2726style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2727style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>For
2728Phase parameters <span style='mso-bidi-font-weight:bold'>add the three
2729broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and the <span
2730style='mso-bidi-font-weight:bold'>press the<b> </b></span><b><span
2731style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2732mso-hansi-theme-font:major-latin'>Copy flags?</span> </b><span
2733style='mso-bidi-font-weight:bold'>button</span>. (Important: not the Copy
2734button!) For the <span style='mso-bidi-font-weight:bold'>CuO phase, add the
2735single sample broadening term and the remaining lattice parameter</span> via
2736the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2737mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D13</span></b>
2738term.<span style='mso-spacerun:yes'>  </span>Again, <span style='mso-bidi-font-weight:
2739bold'>use the<b> </b></span><b><span style='font-family:"Calibri","sans-serif";
2740mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy flags?</span>
2741</b><span style='mso-bidi-font-weight:bold'>button</span>. Note that an
2742additional step is needed in order to vary Phase fractions, as will be
2743discussed below. </p>
2744
2745<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2746
2747<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2748mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52" o:spid="_x0000_i1032"
2749 type="#_x0000_t75" style='width:249pt;height:180.75pt;visibility:visible;
2750 mso-wrap-style:square'>
2751 <v:imagedata src="SequentialTutorial_files/image088.png" o:title=""/>
2752</v:shape><![endif]--><![if !vml]><img border=0 width=332 height=241
2753src="SequentialTutorial_files/image089.jpg" v:shapes="Picture_x0020_52"><![endif]></span></p>
2754
2755<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2756
2757<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2758mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031"
2759 type="#_x0000_t75" style='width:249pt;height:186.75pt;visibility:visible;
2760 mso-wrap-style:square'>
2761 <v:imagedata src="SequentialTutorial_files/image090.png" o:title=""/>
2762</v:shape><![endif]--><![if !vml]><img border=0 width=332 height=249
2763src="SequentialTutorial_files/image091.jpg" v:shapes="Picture_x0020_53"><![endif]></span></p>
2764
2765<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2766
2767<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2768style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2769style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2770the sequential refinement again with the <b><span style='font-family:"Calibri","sans-serif";
2771mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2772refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
2773fits are significantly improved at higher temperatures, with R<sub>wp</sub>
2774values between 13.8 and 17.</p>
2775
2776<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2777
2778<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2779style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2780style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>We
2781can now add the phase fractions into the refinement, by clicking on the <b
2782style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2783mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase
2784fraction</span></b> checkbox and <b style='mso-bidi-font-weight:normal'><span
2785style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2786mso-hansi-theme-font:major-latin'>Copy Flags</span></b> button for both phases.
2787However, if the refinement is attempted it will fail as soon as the second
2788histogram is refined with this error:</p>
2789
2790<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2791
2792<p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape
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2796  visibility:visible;mso-wrap-style:square;mso-width-percent:0;
2797  mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
2798  mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
2799  mso-position-horizontal:absolute;mso-position-horizontal-relative:text;
2800  mso-position-vertical:absolute;mso-position-vertical-relative:text;
2801  mso-width-percent:0;mso-height-percent:0;mso-width-relative:margin;
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2835" filled="f" strokecolor="#4f81bd">
2836  <v:path arrowok="t"/>
2837  <v:textbox>
2838   <![if !mso]>
2839   <table cellpadding=0 cellspacing=0 width="100%">
2840    <tr>
2841     <td><![endif]>
2842     <div>
2843     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>****
2844     ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p>
2845     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2846     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current
2847     histogram PWDR OH_04.fxye Bank 1 has 24 variables<o:p></o:p></span></p>
2848     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2849     in previous but not in current: ::constr0, <o:p></o:p></span></p>
2850     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p>&nbsp;</o:p></span></p>
2851     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous
2852     refinement has 23 variables<o:p></o:p></span></p>
2853     <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables
2854     in current but not in previous: 1::Scale, 0::Scale, <o:p></o:p></span></p>
2855     <p class=MsoNormal><span style='font-family:"Cambria","serif"'><o:p>&nbsp;</o:p></span></p>
2856     </div>
2857     <![if !mso]></td>
2858    </tr>
2859   </table>
2860   <![endif]></v:textbox>
2861  <w:wrap type="topAndBottom"/>
2862 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'>
2863 <table cellpadding=0 cellspacing=0 align=left>
2864  <tr>
2865   <td width=64 height=0></td>
2866  </tr>
2867  <tr>
2868   <td></td>
2869   <td><img width=572 height=108 src="SequentialTutorial_files/image092.png"
2870   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;"
2871   v:shapes="Text_x0020_Box_x0020_87"></td>
2872  </tr>
2873 </table>
2874 </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br
2875style='mso-ignore:vglayout' clear=ALL>
2876</p>
2877
2878<p class=MsoListParagraphCxSpMiddle>One additional step is needed to switch the
2879constraints to work properly. Note that constraint we defined before (on <b
2880style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2881mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:0:Scale</span></b>
2882and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2883mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>)
2884pertains only to the first histogram. Note that a constraint is ignored if none
2885of the variables in it are included in the refinement, so this constraint only
2886affects the first histogram, giving rise to the error above. We could set up a
2887constraint for each histogram that has been added, but this would be rather
2888tedious to set up. The alternate is to set up a constraint where a wildcard (<span
2889style='font-family:Courier'>*</span>) is used. Wildcards only apply to
2890sequential fits and causes the current histogram number to be inserted for the <span
2891style='font-family:Courier'>*</span> when each histogram is used. </p>
2892
2893<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2894
2895<p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span
2896style='mso-bidi-font-weight:bold'>click on the </span><b><span
2897style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2898mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight:
2899bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri","sans-serif";
2900mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select
2901tab/Histogram/Phase</span></b><span style='mso-bidi-font-weight:bold'> menu
2902item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span
2903style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
2904mso-hansi-theme-font:major-latin'>Edit/Add constraint</span></b> menu item.
2905From the menu, we want one of the two <b><span style='font-family:"Calibri","sans-serif";
2906mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>x:*:Scale</span></b><span
2907style='mso-bidi-font-weight:bold'> wild card phase fractions</span>; they are
2908at the bottom of the list </p>
2909
2910<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2911style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2912 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:359.25pt;
2913 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2914 <v:imagedata src="SequentialTutorial_files/image093.png" o:title="" croptop="3844f"
2915  cropbottom="8174f" cropleft="3258f" cropright="2910f"/>
2916</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=207
2917src="SequentialTutorial_files/image094.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2918
2919<p class=MsoListParagraphCxSpMiddle>There will only be one possible matching
2920variable in the next window, so <span style='mso-bidi-font-weight:bold'>select
2921that and press </span><b><span style='font-family:"Calibri","sans-serif";
2922mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p>
2923
2924<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2925mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1029"
2926 type="#_x0000_t75" style='width:311.25pt;height:104.25pt;visibility:visible;
2927 mso-wrap-style:square'>
2928 <v:imagedata src="SequentialTutorial_files/image095.png" o:title="" croptop="5557f"
2929  cropbottom="11943f" cropleft="3390f" cropright="3551f"/>
2930</v:shape><![endif]--><![if !vml]><img border=0 width=415 height=139
2931src="SequentialTutorial_files/image096.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2932
2933<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2934
2935<p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined
2936constraints will then be shown. </p>
2937
2938<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
2939mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1028"
2940 type="#_x0000_t75" style='width:249.75pt;height:83.25pt;visibility:visible;
2941 mso-wrap-style:square'>
2942 <v:imagedata src="SequentialTutorial_files/image097.png" o:title="" croptop="6527f"
2943  cropbottom="13784f" cropleft="4299f" cropright="4371f"/>
2944</v:shape><![endif]--><![if !vml]><img border=0 width=333 height=111
2945src="SequentialTutorial_files/image098.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2946
2947<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2948
2949<p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when
2950refining the first histograms, so <span style='mso-bidi-font-weight:bold'>press
2951the </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2952major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span
2953style='mso-bidi-font-weight:bold'> button for the first</span> one to remove
2954it.</p>
2955
2956<p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span
2957style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2958 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:252.75pt;
2959 height:84pt;visibility:visible;mso-wrap-style:square'>
2960 <v:imagedata src="SequentialTutorial_files/image099.png" o:title="" croptop="7993f"
2961  cropbottom="14017f" cropleft="4425f" cropright="4157f"/>
2962</v:shape><![endif]--><![if !vml]><img border=0 width=337 height=112
2963src="SequentialTutorial_files/image100.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2964
2965<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2966
2967<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
2968style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2969style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
2970the sequential refinement again with the <b><span style='font-family:"Calibri","sans-serif";
2971mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
2972refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span>
2973Three new columns appear at the end of the table for <b style='mso-bidi-font-weight:
2974normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2975major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated
2976by the constraint) and the initial variables, <b style='mso-bidi-font-weight:
2977normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2978major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b
2979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2980mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>.
2981Changes to the R<sub>wp</sub> values are quite small, even though the value for
2982the minor phase changes significantly. This indicates that the refinement is
2983relatively insensitive to these values. </p>
2984
2985<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2986
2987<p class=MsoListParagraphCxSpMiddle>The last thing we will add to the
2988refinement will be atomic parameters. Note that these are handled a bit
2989differently than the previous things we have refined. There is only one set of
2990coordinates for each phase and these will be refined for each histogram, but
2991are not saved individually, except in the summary table.<span
2992style='mso-spacerun:yes'>  </span>If we restart the refinement, the coordinates
2993from the last histogram will be used to fit the first. The Reverse order
2994checkbox on the Controls causes the sequential refinement to start with the
2995last histogram, which would avoid this problem. </p>
2996
2997<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2998
2999<p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select
3000the </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
3001major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span
3002style='mso-bidi-font-weight:bold'> phase</span> to and then the <b
3003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
3004mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b>
3005tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span
3006style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
3007mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight:
3008bold'> label</span> at the top of the atoms table, a refinement controls dialog
3009opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span
3010style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
3011mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight:
3012bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and
3013</span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
3014major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic
3015displacement (Uiso) values.<span style='mso-spacerun:yes'>  </span><span
3016style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family:
3017"Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font:
3018major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p>
3019
3020<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3021mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1026"
3022 type="#_x0000_t75" style='width:167.25pt;height:156pt;visibility:visible;
3023 mso-wrap-style:square'>
3024 <v:imagedata src="SequentialTutorial_files/image101.png" o:title=""/>
3025</v:shape><![endif]--><![if !vml]><img border=0 width=223 height=208
3026src="SequentialTutorial_files/image102.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
3027
3028<p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p>
3029
3030<p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US;
3031mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025"
3032 type="#_x0000_t75" style='width:353.25pt;height:152.25pt;visibility:visible;
3033 mso-wrap-style:square'>
3034 <v:imagedata src="SequentialTutorial_files/image103.png" o:title=""/>
3035</v:shape><![endif]--><![if !vml]><img border=0 width=471 height=203
3036src="SequentialTutorial_files/image104.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
3037
3038<p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared
3039directly in all histograms, no Copy or Copy flags menu item is needed or even
3040available. </p>
3041
3042<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
3043
3044<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span
3045style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
3046style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Start
3047the sequential refinement again with the <b><span style='font-family:"Calibri","sans-serif";
3048mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential
3049refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The
3050fits are significantly improved at higher temperatures, with R<sub>wp</sub>
3051values between 13.8 and 16.4. Be sure to save the project file by <span
3052style='mso-bidi-font-weight:bold'>selecting the </span><b><span
3053style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin;
3054mso-hansi-theme-font:major-latin'>File/Save project</span></b><span
3055style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a
3056later tutorial.</p>
3057
3058<p>This completes the sequential refinement tutorial, although many more things
3059could be attempted to further improve the refinement quality. In the <a
3060href="ParametricFitting.htm">Parametric Fitting and Pseudo Variables for
3061Sequential Fits</a> tutorial, functions of fitted parameters are computed and
3062plotted and results are fitted to equations of state.</p>
3063
3064</div>
3065
3066</body>
3067
3068</html>
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