source: trunk/help/Neutron CW Powder Data.htm @ 598

Last change on this file since 598 was 598, checked in by vondreele, 10 years ago
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382        font-size:24.0pt;
383        font-family:"Times New Roman","serif";
384        mso-fareast-font-family:"Times New Roman";
385        mso-fareast-theme-font:minor-fareast;
386        font-weight:bold;}
387h2
388        {mso-style-noshow:yes;
389        mso-style-priority:9;
390        mso-style-qformat:yes;
391        mso-style-link:"Heading 2 Char";
392        mso-margin-top-alt:auto;
393        margin-right:0in;
394        mso-margin-bottom-alt:auto;
395        margin-left:0in;
396        mso-pagination:widow-orphan;
397        mso-outline-level:2;
398        font-size:18.0pt;
399        font-family:"Times New Roman","serif";
400        mso-fareast-font-family:"Times New Roman";
401        mso-fareast-theme-font:minor-fareast;
402        font-weight:bold;}
403h3
404        {mso-style-noshow:yes;
405        mso-style-priority:9;
406        mso-style-qformat:yes;
407        mso-style-link:"Heading 3 Char";
408        mso-margin-top-alt:auto;
409        margin-right:0in;
410        mso-margin-bottom-alt:auto;
411        margin-left:0in;
412        mso-pagination:widow-orphan;
413        mso-outline-level:3;
414        font-size:13.5pt;
415        font-family:"Times New Roman","serif";
416        mso-fareast-font-family:"Times New Roman";
417        mso-fareast-theme-font:minor-fareast;
418        font-weight:bold;}
419h4
420        {mso-style-noshow:yes;
421        mso-style-priority:9;
422        mso-style-qformat:yes;
423        mso-style-link:"Heading 4 Char";
424        mso-style-next:Normal;
425        margin-top:10.0pt;
426        margin-right:0in;
427        margin-bottom:0in;
428        margin-left:0in;
429        margin-bottom:.0001pt;
430        mso-pagination:widow-orphan lines-together;
431        page-break-after:avoid;
432        mso-outline-level:4;
433        font-size:13.0pt;
434        font-family:"Cambria","serif";
435        mso-ascii-font-family:Cambria;
436        mso-ascii-theme-font:major-latin;
437        mso-fareast-font-family:"Times New Roman";
438        mso-fareast-theme-font:major-fareast;
439        mso-hansi-font-family:Cambria;
440        mso-hansi-theme-font:major-latin;
441        mso-bidi-font-family:"Times New Roman";
442        mso-bidi-theme-font:major-bidi;
443        color:#4F81BD;
444        mso-themecolor:accent1;
445        font-weight:bold;
446        font-style:italic;}
447h5
448        {mso-style-noshow:yes;
449        mso-style-priority:9;
450        mso-style-qformat:yes;
451        mso-style-link:"Heading 5 Char";
452        mso-margin-top-alt:auto;
453        margin-right:0in;
454        mso-margin-bottom-alt:auto;
455        margin-left:0in;
456        mso-pagination:widow-orphan;
457        mso-outline-level:5;
458        font-size:12.0pt;
459        font-family:"Times New Roman","serif";
460        mso-fareast-font-family:"Times New Roman";
461        mso-fareast-theme-font:minor-fareast;
462        color:#4F4FFF;
463        font-weight:bold;}
464a:link, span.MsoHyperlink
465        {mso-style-noshow:yes;
466        mso-style-priority:99;
467        color:blue;
468        text-decoration:underline;
469        text-underline:single;}
470a:visited, span.MsoHyperlinkFollowed
471        {mso-style-noshow:yes;
472        mso-style-priority:99;
473        color:purple;
474        text-decoration:underline;
475        text-underline:single;}
476p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
477        {mso-style-noshow:yes;
478        mso-style-priority:99;
479        mso-style-link:"Document Map Char";
480        margin:0in;
481        margin-bottom:.0001pt;
482        mso-pagination:widow-orphan;
483        font-size:8.0pt;
484        font-family:"Tahoma","sans-serif";
485        mso-fareast-font-family:"Times New Roman";
486        mso-fareast-theme-font:minor-fareast;}
487p
488        {mso-style-noshow:yes;
489        mso-style-priority:99;
490        mso-margin-top-alt:auto;
491        margin-right:0in;
492        mso-margin-bottom-alt:auto;
493        margin-left:0in;
494        mso-pagination:widow-orphan;
495        font-size:12.0pt;
496        font-family:"Times New Roman","serif";
497        mso-fareast-font-family:"Times New Roman";
498        mso-fareast-theme-font:minor-fareast;}
499pre
500        {mso-style-noshow:yes;
501        mso-style-priority:99;
502        mso-style-link:"HTML Preformatted Char";
503        margin:0in;
504        margin-bottom:.0001pt;
505        mso-pagination:widow-orphan;
506        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
507        font-size:10.0pt;
508        font-family:"Courier New";
509        mso-fareast-font-family:"Times New Roman";}
510p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
511        {mso-style-noshow:yes;
512        mso-style-priority:99;
513        mso-style-link:"Balloon Text Char";
514        margin:0in;
515        margin-bottom:.0001pt;
516        mso-pagination:widow-orphan;
517        font-size:8.0pt;
518        font-family:"Tahoma","sans-serif";
519        mso-fareast-font-family:"Times New Roman";
520        mso-fareast-theme-font:minor-fareast;}
521span.MsoPlaceholderText
522        {mso-style-noshow:yes;
523        mso-style-priority:99;
524        mso-style-unhide:no;
525        color:gray;}
526p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
527        {mso-style-noshow:yes;
528        mso-style-priority:1;
529        mso-style-unhide:no;
530        mso-style-qformat:yes;
531        mso-style-parent:"";
532        margin:0in;
533        margin-bottom:.0001pt;
534        mso-pagination:widow-orphan;
535        font-size:12.0pt;
536        font-family:"Times New Roman","serif";
537        mso-fareast-font-family:"Times New Roman";
538        mso-fareast-theme-font:minor-fareast;}
539p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
540        {mso-style-noshow:yes;
541        mso-style-priority:34;
542        mso-style-unhide:no;
543        mso-style-qformat:yes;
544        margin-top:0in;
545        margin-right:0in;
546        margin-bottom:0in;
547        margin-left:.5in;
548        margin-bottom:.0001pt;
549        mso-add-space:auto;
550        mso-pagination:widow-orphan;
551        font-size:12.0pt;
552        font-family:"Times New Roman","serif";
553        mso-fareast-font-family:"Times New Roman";
554        mso-fareast-theme-font:minor-fareast;}
555p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
556        {mso-style-noshow:yes;
557        mso-style-priority:34;
558        mso-style-unhide:no;
559        mso-style-qformat:yes;
560        mso-style-type:export-only;
561        margin-top:0in;
562        margin-right:0in;
563        margin-bottom:0in;
564        margin-left:.5in;
565        margin-bottom:.0001pt;
566        mso-add-space:auto;
567        mso-pagination:widow-orphan;
568        font-size:12.0pt;
569        font-family:"Times New Roman","serif";
570        mso-fareast-font-family:"Times New Roman";
571        mso-fareast-theme-font:minor-fareast;}
572p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
573        {mso-style-noshow:yes;
574        mso-style-priority:34;
575        mso-style-unhide:no;
576        mso-style-qformat:yes;
577        mso-style-type:export-only;
578        margin-top:0in;
579        margin-right:0in;
580        margin-bottom:0in;
581        margin-left:.5in;
582        margin-bottom:.0001pt;
583        mso-add-space:auto;
584        mso-pagination:widow-orphan;
585        font-size:12.0pt;
586        font-family:"Times New Roman","serif";
587        mso-fareast-font-family:"Times New Roman";
588        mso-fareast-theme-font:minor-fareast;}
589p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
590        {mso-style-noshow:yes;
591        mso-style-priority:34;
592        mso-style-unhide:no;
593        mso-style-qformat:yes;
594        mso-style-type:export-only;
595        margin-top:0in;
596        margin-right:0in;
597        margin-bottom:0in;
598        margin-left:.5in;
599        margin-bottom:.0001pt;
600        mso-add-space:auto;
601        mso-pagination:widow-orphan;
602        font-size:12.0pt;
603        font-family:"Times New Roman","serif";
604        mso-fareast-font-family:"Times New Roman";
605        mso-fareast-theme-font:minor-fareast;}
606span.MsoIntenseReference
607        {mso-style-priority:32;
608        mso-style-unhide:no;
609        mso-style-qformat:yes;
610        font-variant:small-caps;
611        color:#C0504D;
612        mso-themecolor:accent2;
613        letter-spacing:.25pt;
614        font-weight:bold;
615        text-decoration:underline;
616        text-underline:single;}
617span.Heading1Char
618        {mso-style-name:"Heading 1 Char";
619        mso-style-priority:9;
620        mso-style-unhide:no;
621        mso-style-locked:yes;
622        mso-style-link:"Heading 1";
623        mso-ansi-font-size:24.0pt;
624        mso-bidi-font-size:24.0pt;
625        font-family:"Times New Roman","serif";
626        mso-ascii-font-family:"Times New Roman";
627        mso-fareast-font-family:"Times New Roman";
628        mso-fareast-theme-font:minor-fareast;
629        mso-hansi-font-family:"Times New Roman";
630        mso-bidi-font-family:"Times New Roman";
631        mso-font-kerning:18.0pt;
632        font-weight:bold;}
633span.Heading2Char
634        {mso-style-name:"Heading 2 Char";
635        mso-style-noshow:yes;
636        mso-style-priority:9;
637        mso-style-unhide:no;
638        mso-style-locked:yes;
639        mso-style-link:"Heading 2";
640        mso-ansi-font-size:18.0pt;
641        mso-bidi-font-size:18.0pt;
642        font-family:"Times New Roman","serif";
643        mso-ascii-font-family:"Times New Roman";
644        mso-fareast-font-family:"Times New Roman";
645        mso-fareast-theme-font:minor-fareast;
646        mso-hansi-font-family:"Times New Roman";
647        mso-bidi-font-family:"Times New Roman";
648        font-weight:bold;}
649span.Heading3Char
650        {mso-style-name:"Heading 3 Char";
651        mso-style-noshow:yes;
652        mso-style-priority:9;
653        mso-style-unhide:no;
654        mso-style-locked:yes;
655        mso-style-link:"Heading 3";
656        mso-ansi-font-size:13.5pt;
657        mso-bidi-font-size:13.5pt;
658        font-family:"Times New Roman","serif";
659        mso-ascii-font-family:"Times New Roman";
660        mso-fareast-font-family:"Times New Roman";
661        mso-fareast-theme-font:minor-fareast;
662        mso-hansi-font-family:"Times New Roman";
663        mso-bidi-font-family:"Times New Roman";
664        font-weight:bold;}
665span.Heading4Char
666        {mso-style-name:"Heading 4 Char";
667        mso-style-noshow:yes;
668        mso-style-priority:9;
669        mso-style-unhide:no;
670        mso-style-locked:yes;
671        mso-style-link:"Heading 4";
672        mso-ansi-font-size:13.0pt;
673        mso-bidi-font-size:13.0pt;
674        font-family:"Cambria","serif";
675        mso-ascii-font-family:Cambria;
676        mso-ascii-theme-font:major-latin;
677        mso-fareast-font-family:"Times New Roman";
678        mso-fareast-theme-font:major-fareast;
679        mso-hansi-font-family:Cambria;
680        mso-hansi-theme-font:major-latin;
681        mso-bidi-font-family:"Times New Roman";
682        mso-bidi-theme-font:major-bidi;
683        color:#4F81BD;
684        mso-themecolor:accent1;
685        font-weight:bold;
686        font-style:italic;}
687span.Heading5Char
688        {mso-style-name:"Heading 5 Char";
689        mso-style-noshow:yes;
690        mso-style-priority:9;
691        mso-style-unhide:no;
692        mso-style-locked:yes;
693        mso-style-link:"Heading 5";
694        mso-ansi-font-size:12.0pt;
695        mso-bidi-font-size:12.0pt;
696        font-family:"Times New Roman","serif";
697        mso-ascii-font-family:"Times New Roman";
698        mso-fareast-font-family:"Times New Roman";
699        mso-fareast-theme-font:minor-fareast;
700        mso-hansi-font-family:"Times New Roman";
701        mso-bidi-font-family:"Times New Roman";
702        color:#4F4FFF;
703        font-weight:bold;}
704span.HTMLPreformattedChar
705        {mso-style-name:"HTML Preformatted Char";
706        mso-style-noshow:yes;
707        mso-style-priority:99;
708        mso-style-unhide:no;
709        mso-style-locked:yes;
710        mso-style-link:"HTML Preformatted";
711        mso-ansi-font-size:10.0pt;
712        mso-bidi-font-size:10.0pt;
713        font-family:"Courier New";
714        mso-ascii-font-family:"Courier New";
715        mso-fareast-font-family:"Times New Roman";
716        mso-hansi-font-family:"Courier New";
717        mso-bidi-font-family:"Courier New";}
718span.DocumentMapChar
719        {mso-style-name:"Document Map Char";
720        mso-style-noshow:yes;
721        mso-style-priority:99;
722        mso-style-unhide:no;
723        mso-style-locked:yes;
724        mso-style-link:"Document Map";
725        mso-ansi-font-size:8.0pt;
726        mso-bidi-font-size:8.0pt;
727        font-family:"Tahoma","sans-serif";
728        mso-ascii-font-family:Tahoma;
729        mso-fareast-font-family:"Times New Roman";
730        mso-fareast-theme-font:minor-fareast;
731        mso-hansi-font-family:Tahoma;
732        mso-bidi-font-family:Tahoma;}
733span.BalloonTextChar
734        {mso-style-name:"Balloon Text Char";
735        mso-style-noshow:yes;
736        mso-style-priority:99;
737        mso-style-unhide:no;
738        mso-style-locked:yes;
739        mso-style-link:"Balloon Text";
740        mso-ansi-font-size:8.0pt;
741        mso-bidi-font-size:8.0pt;
742        font-family:"Tahoma","sans-serif";
743        mso-ascii-font-family:Tahoma;
744        mso-fareast-font-family:"Times New Roman";
745        mso-fareast-theme-font:minor-fareast;
746        mso-hansi-font-family:Tahoma;
747        mso-bidi-font-family:Tahoma;}
748span.SpellE
749        {mso-style-name:"";
750        mso-spl-e:yes;}
751span.GramE
752        {mso-style-name:"";
753        mso-gram-e:yes;}
754.MsoChpDefault
755        {mso-style-type:export-only;
756        mso-default-props:yes;
757        font-size:10.0pt;
758        mso-ansi-font-size:10.0pt;
759        mso-bidi-font-size:10.0pt;
760        mso-ascii-font-family:Calibri;
761        mso-ascii-theme-font:minor-latin;
762        mso-fareast-font-family:Calibri;
763        mso-fareast-theme-font:minor-latin;
764        mso-hansi-font-family:Calibri;
765        mso-hansi-theme-font:minor-latin;
766        mso-bidi-font-family:"Times New Roman";
767        mso-bidi-theme-font:minor-bidi;}
768@page WordSection1
769        {size:8.5in 11.0in;
770        margin:1.0in 1.0in 1.0in 1.0in;
771        mso-header-margin:.5in;
772        mso-footer-margin:.5in;
773        mso-paper-source:0;}
774div.WordSection1
775        {page:WordSection1;}
776 /* List Definitions */
777 @list l0
778        {mso-list-id:-132;
779        mso-list-type:simple;
780        mso-list-template-ids:491691282;}
781@list l0:level1
782        {mso-level-tab-stop:1.25in;
783        mso-level-number-position:left;
784        margin-left:1.25in;
785        text-indent:-.25in;}
786@list l1
787        {mso-list-id:-131;
788        mso-list-type:simple;
789        mso-list-template-ids:-839065542;}
790@list l1:level1
791        {mso-level-tab-stop:1.0in;
792        mso-level-number-position:left;
793        margin-left:1.0in;
794        text-indent:-.25in;}
795@list l2
796        {mso-list-id:-130;
797        mso-list-type:simple;
798        mso-list-template-ids:557449798;}
799@list l2:level1
800        {mso-level-tab-stop:.75in;
801        mso-level-number-position:left;
802        margin-left:.75in;
803        text-indent:-.25in;}
804@list l3
805        {mso-list-id:-129;
806        mso-list-type:simple;
807        mso-list-template-ids:-2105238956;}
808@list l3:level1
809        {mso-level-tab-stop:.5in;
810        mso-level-number-position:left;
811        text-indent:-.25in;}
812@list l4
813        {mso-list-id:-128;
814        mso-list-type:simple;
815        mso-list-template-ids:-1892404988;}
816@list l4:level1
817        {mso-level-number-format:bullet;
818        mso-level-text:\F0B7;
819        mso-level-tab-stop:1.25in;
820        mso-level-number-position:left;
821        margin-left:1.25in;
822        text-indent:-.25in;
823        font-family:Symbol;}
824@list l5
825        {mso-list-id:-127;
826        mso-list-type:simple;
827        mso-list-template-ids:1201825090;}
828@list l5:level1
829        {mso-level-number-format:bullet;
830        mso-level-text:\F0B7;
831        mso-level-tab-stop:1.0in;
832        mso-level-number-position:left;
833        margin-left:1.0in;
834        text-indent:-.25in;
835        font-family:Symbol;}
836@list l6
837        {mso-list-id:-126;
838        mso-list-type:simple;
839        mso-list-template-ids:-218045854;}
840@list l6:level1
841        {mso-level-number-format:bullet;
842        mso-level-text:\F0B7;
843        mso-level-tab-stop:.75in;
844        mso-level-number-position:left;
845        margin-left:.75in;
846        text-indent:-.25in;
847        font-family:Symbol;}
848@list l7
849        {mso-list-id:-125;
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1076
1077<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1078
1079<div class=WordSection1>
1080
1081<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
1082class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
1083style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
1084
1085<p class=MsoNormal>In this training exercise you will refine the structure of
1086yttrium iron/<span class=SpellE>aluminium</span> garnet using constant
1087wavelength neutron data. The structure is cubic with four different atomic sites
1088two of which are occupied by both iron and aluminum. The data was taken on the
1089D1a powder diffractometer at the ILL, Grenoble, France using 1.909Å wavelength
1090neutrons.</p>
1091
1092<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1093
1094<p class=MsoNormal>If you have not done so already, <a
1095href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1096
1097<h2>Step 1: read in the data file</h2>
1098
1099<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1100style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1101style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1102the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1103mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1104minor-latin'>Data/Read powder data</span></b> menu item to read the data file
1105into GSAS-II. This read option is set to read any of the powder data formats
1106(except neutron TOF time map files) defined for GSAS (angles in <span
1107class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
1108style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1109mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1110minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1111class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
1112the file directory to <b style='mso-bidi-font-weight:normal'><span
1113style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1114mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span
1115style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1116mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
1117file; you will need to change the file type to <b style='mso-bidi-font-weight:
1118normal'>All files (*.*)</b> to find the desired file.</span></p>
1119
1120<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1121style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1122style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1123the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1124style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1125mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet.raw</span></b></span><span
1126style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1127mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
1128file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1129style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1130mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1131There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
1132normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1133minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1134style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1136minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1137style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1138mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1139minor-latin'>Yes</span></b></span> button to proceed.</p>
1140
1141<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l11 level1 lfo2'><![if !supportLists]><span
1142style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1143style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1144the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1146minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1147dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1148"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1149minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1150
1151<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1152
1153<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1154style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1155mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1156tree</span></b> window will have several entries and the plot window will show
1157the powder pattern</p>
1158
1159<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1160
1161<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1162 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
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1186
1187<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1188
1189<h2>Step 2: Create the phase</h2>
1190
1191<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
1192style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1193style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1194the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1195mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1196minor-latin'>Data/Add phase</span></b> menu item to begin creation of the new
1197phase for this garnet; enter a phase name in the dialog box, we assume ‘<b
1198style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1200minor-latin'>garnet</span></b>’.</p>
1201
1202<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
1203style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1204style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1205the bottom of the <b style='mso-bidi-font-weight:normal'><span
1206style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1207mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II tree</span></b>
1208find <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1209mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1210minor-latin'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1211normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1212minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b>’
1213box to expand it. Then click on <b style='mso-bidi-font-weight:normal'><span
1214style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1215mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b>
1216to select it; the <b style='mso-bidi-font-weight:normal'><span
1217style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1218mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1219for garnet</span></b> window will appear and the <b style='mso-bidi-font-weight:
1220normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1221minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1222tab is visible.<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
1223 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:660pt;height:234pt;
1224 visibility:visible;mso-wrap-style:square'>
1225 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1226</v:shape><![endif]--><![if !vml]><img border=0 width=880 height=312
1227src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1228
1229<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1230
1231<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
1232style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1233style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1234<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1235mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1236minor-latin'>Phase type</span></b> is correctly set to “<b style='mso-bidi-font-weight:
1237normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1238minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”;
1239other options will become valid in the future. Enter the space group ‘<b
1240style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1241mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1242minor-latin'>I a 3 d</span></b>’ (spaces between axial fields are required in
1243GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1244style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1245mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>,
1246the space group information window will appear</p>
1247
1248<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1249
1250<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1251 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:333.75pt;
1252 height:355.5pt;visibility:visible;mso-wrap-style:square'>
1253 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1254</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474
1255src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1256
1257<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1258
1259<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1260style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1261mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1262to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1263"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1264minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display will
1265change (principally changes in lattice parameter display).</p>
1266
1267<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
1268style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1269style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1270the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1271style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1272mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>12.19</span></b>)
1273in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span
1274style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1275mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>.
1276The display will change again to show the cell volume.</p>
1277
1278<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span
1279style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1280style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1281on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1282mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1283minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span
1284style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1285mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1286for garnet </span></b>window and select <b style='mso-bidi-font-weight:normal'><span
1287style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1288mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1289powder histograms</span></b> in the menu for this window. A <b
1290style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1291mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1292minor-latin'>Use data</span></b> window will appear with only one choice <b
1293style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1294mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1295minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1296Select it and press <b style='mso-bidi-font-weight:normal'><span
1297style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1298mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1299The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1301minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1302normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1303minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
1304PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b> check box; the
1305window will change again</p>
1306
1307<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1308
1309<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1310 id="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1311 height:342pt;visibility:visible;mso-wrap-style:square'>
1312 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1313</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=456
1314src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1315
1316<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1317
1318<p class=MsoListParagraphCxSpLast>I’ve pulled down the bottom of the window to
1319show the whole thing. This window is the home of parameters that are both phase
1320and data set dependent. These include phase fraction, crystallite size, <span
1321class=SpellE>mustrain</span> &amp; preferred orientation. None of these are
1322needed for this refinement so you can unclick the Show check box.</p>
1323
1324<h2><span class=GramE>Step 3.</span> Insert the atoms</h2>
1325
1326<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1327style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1328mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1329tab; this is where you will insert the atoms for the garnet structure. The 6
1330sets of atom coordinates are:</p>
1331
1332<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1333
1334<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1335 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1336 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1337 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1338  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1339  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1340  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1341  mso-add-space:auto;text-align:center'>TYPE<o:p></o:p></p>
1342  </td>
1343  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1344  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1345  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1346  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1347  mso-add-space:auto;text-align:center'>X<o:p></o:p></p>
1348  </td>
1349  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1350  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1351  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1352  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1353  mso-add-space:auto;text-align:center'>Y<o:p></o:p></p>
1354  </td>
1355  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1356  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1357  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1358  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1359  mso-add-space:auto;text-align:center'>Z<o:p></o:p></p>
1360  </td>
1361 </tr>
1362 <tr style='mso-yfti-irow:1'>
1363  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1364  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1365  padding:0in 5.4pt 0in 5.4pt'>
1366  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1367  mso-add-space:auto;text-align:center'>Y<o:p></o:p></p>
1368  </td>
1369  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1370  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1371  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1372  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1373  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1374  mso-add-space:auto;text-align:center'>0.12500<o:p></o:p></p>
1375  </td>
1376  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1377  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1378  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1379  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1380  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1381  mso-add-space:auto;text-align:center'>0. 00000<o:p></o:p></p>
1382  </td>
1383  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1384  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1385  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1386  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1387  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1388  mso-add-space:auto;text-align:center'>0. 25000<o:p></o:p></p>
1389  </td>
1390 </tr>
1391 <tr style='mso-yfti-irow:2'>
1392  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1393  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1394  padding:0in 5.4pt 0in 5.4pt'>
1395  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1396  mso-add-space:auto;text-align:center'>FE<o:p></o:p></p>
1397  </td>
1398  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1399  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1400  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1401  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1402  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1403  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1404  </td>
1405  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1406  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1407  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1408  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1409  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1410  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1411  </td>
1412  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1413  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1414  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1415  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1416  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1417  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1418  </td>
1419 </tr>
1420 <tr style='mso-yfti-irow:3'>
1421  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1422  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1423  padding:0in 5.4pt 0in 5.4pt'>
1424  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1425  mso-add-space:auto;text-align:center'>AL<o:p></o:p></p>
1426  </td>
1427  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1428  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1429  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1430  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1431  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1432  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1433  </td>
1434  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1435  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1436  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1437  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1438  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1439  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1440  </td>
1441  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1442  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1443  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1444  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1445  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1446  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1447  </td>
1448 </tr>
1449 <tr style='mso-yfti-irow:4'>
1450  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1451  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1452  padding:0in 5.4pt 0in 5.4pt'>
1453  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1454  mso-add-space:auto;text-align:center'>AL<o:p></o:p></p>
1455  </td>
1456  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1457  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1458  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1459  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1460  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1461  mso-add-space:auto;text-align:center'>0.37500<o:p></o:p></p>
1462  </td>
1463  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1464  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1465  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1466  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1467  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1468  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1469  </td>
1470  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1471  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1472  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1473  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1474  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1475  mso-add-space:auto;text-align:center'>0.25000<o:p></o:p></p>
1476  </td>
1477 </tr>
1478 <tr style='mso-yfti-irow:5'>
1479  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1480  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1481  padding:0in 5.4pt 0in 5.4pt'>
1482  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1483  mso-add-space:auto;text-align:center'>FE<o:p></o:p></p>
1484  </td>
1485  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1486  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1487  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1488  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1489  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1490  mso-add-space:auto;text-align:center'>0.37500<o:p></o:p></p>
1491  </td>
1492  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1493  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1494  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1495  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1496  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1497  mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
1498  </td>
1499  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1500  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1501  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1502  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1503  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1504  mso-add-space:auto;text-align:center'>0.25000<o:p></o:p></p>
1505  </td>
1506 </tr>
1507 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1508  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1509  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1510  padding:0in 5.4pt 0in 5.4pt'>
1511  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1512  mso-add-space:auto;text-align:center'>O<o:p></o:p></p>
1513  </td>
1514  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1515  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1516  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1517  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1518  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1519  mso-add-space:auto;text-align:center'>-0.03000<o:p></o:p></p>
1520  </td>
1521  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1522  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1523  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1524  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1525  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1526  mso-add-space:auto;text-align:center'>0.05000<o:p></o:p></p>
1527  </td>
1528  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1529  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1530  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1531  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1532  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1533  mso-add-space:auto;text-align:center'>0.15000<o:p></o:p></p>
1534  </td>
1535 </tr>
1536</table>
1537
1538<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1539
1540<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1541style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1542mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
1543atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
1544style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1545mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1546tab 6 times to create the default set of atom places in the table; the table
1547will look like</p>
1548
1549<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1550
1551<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1552 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1553 height:195pt;visibility:visible;mso-wrap-style:square'>
1554 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1555</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260
1556src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1557
1558<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1559
1560<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1561style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1562mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1563minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
1564style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1565mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1566column; a Periodic Table will appear</p>
1567
1568<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1569
1570<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1571 id="Picture_x0020_7" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:582pt;
1572 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1573 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1574</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278
1575src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1576
1577<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1578
1579<p class=MsoNormal>Each element has a small pull down selection for the possible
1580valences (usually choose the “zero” one). Select “Y”, the Table will vanish and
1581the Name and Type for that atom will change. Then enter the values for x, y and
1582z; you can use Tab to move to the next one. Do this for each atom in the Atom
1583table. You can leave both <span class=SpellE>frac</span> and <span
1584class=SpellE>Uiso</span> at the default values. Your result should look like</p>
1585
1586<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1587
1588<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026"
1589 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
1590 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible;
1591 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
1592 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
1593 mso-position-horizontal:left;mso-position-horizontal-relative:text;
1594 mso-position-vertical:top;mso-position-vertical-relative:text'>
1595 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1596 <w:wrap type="square"/>
1597</v:shape><![endif]--><![if !vml]><img width=700 height=300
1598src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12
1599v:shapes="Picture_x0020_9"><![endif]><br clear=all style='mso-special-character:
1600line-break'>
1601</p>
1602
1603<p class=MsoNormal>You can now do your first Rietveld refinement on this
1604problem. To do this, do Calculate/Refine in the GSAS-II data tree menu; a file
1605dialog will ask you for a name for this project; you can change the directory
1606if you wish. We assume the name “YAG”; the current project will be saved as <span
1607class=SpellE>YAG.gpx</span> and the first backup file (YAG.bak0.gpx) will also
1608be created and then the Rietveld refinement will be performed. By default, only
1609the histogram scale factor (found under Sample Parameters for PWDR <span
1610class=SpellE>garnet.raw</span>: BANK1 in the GSAS-II data tree) and 3
1611background coefficients are refined. The resulting powder pattern</p>
1612
1613<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1614
1615<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1616 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1617 height:450pt;visibility:visible;mso-wrap-style:square'>
1618 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1619</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1620src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1621
1622<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1623
1624<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1625class=SpellE>Rwp</span> ~33%) and details can be found on the console window.
1626What appears to be in error includes some structural features (I’d first suspect
1627site fractions for the Fe/Al sites) and something about the peak positions
1628(lattice parameter &amp; zero point). We can introduce all these parameters
1629now.</p>
1630
1631<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
1632style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1633style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1634to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1636minor-latin'>PWDR garnet.raw:BaNK1/Instrument Parameters</span></b> and check
1637the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1638mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1639minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b
1640style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1642minor-latin'>Zero.</span></b></p>
1643
1644<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
1645style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1646style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1647to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1649minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
1650normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1651minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
1652unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1653style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1655tab.</p>
1656
1657<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
1658style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1659style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1660go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1662minor-latin'>Constraints</span></b> in the main “<b style='mso-bidi-font-weight:
1663normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1664minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Loaded
1665Data</span></b>” list in the <b style='mso-bidi-font-weight:normal'><span
1666style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1667mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1668tree</span></b>. You will see an empty window with 3 tabs; <span class=GramE><b
1669style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1671minor-latin'>Phase constraints</span></b> is</span> the one you want. Select <b
1672style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1674minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the
1675following new window</p>
1676
1677<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1678
1679<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1680 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt;
1681 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1682 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1683</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1684src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1685
1686<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1687
1688<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1689style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1691minor-latin'>0::AUiso:1 for Fe(2)</span></b> and press <b style='mso-bidi-font-weight:
1692normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1693minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1694a new window will appear</p>
1695
1696<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1697
1698<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1699 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt;
1700 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1701 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1702</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1703src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1704
1705<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1706
1707<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1708style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1710minor-latin'>0::AUiso:2 for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1711normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1712minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1713That will form the first equivalence you need between the Fe and Al atoms that
1714occupy the atom site at 0<span class=GramE>,0,0</span> in the cell. This shows
1715up in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1716mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1717minor-latin'>Constraints</span></b> window.</p>
1718
1719<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1720
1721<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1722 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt;
1723 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1724 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1725</v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250
1726src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1727
1728<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1729
1730<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1731style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1732mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1733minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b style='mso-bidi-font-weight:
1734normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1735minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::AUiso:4
1736for Fe(5)</span></b> to make that pair of atoms have the same <span
1737class=SpellE>Uiso</span>.</p>
1738
1739<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1740
1741<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
1742style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1743style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1744select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1746minor-latin'>Edit/Add constraint</span></b> from the <b style='mso-bidi-font-weight:
1747normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1748minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1749Constraints</span></b> tab. A now familiar window will appear; select <b
1750style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1752minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1753OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1754normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1755minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1756class=GramE>:Afrac:2</span> for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1757normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1758minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1759Do the same thing for <b style='mso-bidi-font-weight:normal'><span
1760style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1761mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:3
1762for Al(4)</span></b> – you may have to scroll down the list to see this – and <b
1763style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1765minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the <b
1766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1768minor-latin'>Constraints</span></b> window should look like</p>
1769
1770<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1771
1772<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1773 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;
1774 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1775 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1776</v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250
1777src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1778
1779<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1780
1781<p class=MsoListParagraphCxSpMiddle>This process set the equivalences/constraints
1782for the two Fe/Al sites in the garnet so that refinement of <span class=SpellE>frac</span>
1783and <span class=SpellE>Uiso</span> will succeed. GSAS-II constraints will
1784correct the site fractions and <span class=SpellE>Uiso</span> values so that
1785they conform to the constraints as written. You need not be concerned about
1786their starting values beforehand. Also note the way each parameter was named;
1787the general form is <b style='mso-bidi-font-weight:normal'><span
1788style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1789mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
1790class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight:
1791normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1792minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p</span></b>
1793is a phase number, <b style='mso-bidi-font-weight:normal'><span
1794style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1795mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
1796is a histogram number, <b style='mso-bidi-font-weight:normal'><span
1797style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
1799is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
1800normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1801minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
1802is an optional number (e.g. an atom number).</p>
1803
1804<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1805
1806<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
1807style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1808style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1809to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1810mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1811minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
1812normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1813minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1814data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1815style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1816mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1817tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1818style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1819mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1820values are unchanged from what you originally entered. Don’t <span class=GramE>worry,</span>
1821they will be corrected in the next refinement. We now have to set the
1822refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1823style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1824mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1825for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span>
1826we will show you one method now. Select row <b style='mso-bidi-font-weight:
1827normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1828minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
1829for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select
1830rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1832minor-latin'>2-4</span></b>; they will appear all gray. Next select <b
1833style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1835minor-latin'>Edit/Set atom refinement flags</span></b> from the <b
1836style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1838minor-latin'>Atoms</span></b> menu; a new window will appear</p>
1839
1840<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1841
1842<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1843 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt;
1844 height:252pt;visibility:visible;mso-wrap-style:square'>
1845 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
1846</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1847src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1848style='mso-spacerun:yes'> </span></p>
1849
1850<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1851
1852<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1853normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1854minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
1855– site fraction</span></b>. You could select all <span class=GramE>three,</span>
1856GSAS-II would refine <span class=SpellE>frac</span> &amp; <span class=SpellE>Uiso</span>
1857but not the coordinates as they are fixed as special positions in this case.
1858The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1860minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
1861normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1862minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
1863in the refine column each of these atoms.</p>
1864
1865<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
1866
1867<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1868 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1869 height:225pt;visibility:visible;mso-wrap-style:square'>
1870 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
1871</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1872src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span
1873style='mso-spacerun:yes'> </span></p>
1874
1875<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1876
1877<p class=MsoNormal>You are now ready for your second Rietveld refinement;
1878select Calculate/Refine from the GSAS-II data tree window. There is now a much
1879better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that
1880looks like</p>
1881
1882<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1883
1884<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1885 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1886 height:450pt;visibility:visible;mso-wrap-style:square'>
1887 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
1888</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1889src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1890
1891<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1892
1893<p class=MsoNormal>There appears to be some differences in peak intensities and
1894an interesting offset at the low end of the pattern. Let us add the remaining
1895atom parameters (<span class=SpellE>Uiso</span> for each and the <span
1896class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
1897normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1898minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
1899and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1900"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1901minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
1902
1903<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1904
1905<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1906 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1907 height:225pt;visibility:visible;mso-wrap-style:square'>
1908 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
1909</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1910src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1911
1912<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1913
1914<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
1915normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1916minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1917values for the Fe/Al atoms now conform to the constraints. For each atom in
1918turn, double click on the refine box. A pull down list will appear, select <b
1919style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1920mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1921minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
1922style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1923mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
1924for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
1925style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1926mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1927for the O atom. Your list should look like</p>
1928
1929<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1930
1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1932 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1933 height:225pt;visibility:visible;mso-wrap-style:square'>
1934 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
1935</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1936src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1937
1938<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1939
1940<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
1941third Rietveld refinement; select Calculate/Refine. The resulting fit is</p>
1942
1943<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1944
1945<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1946 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1947 height:450pt;visibility:visible;mso-wrap-style:square'>
1948 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
1949</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1950src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1951
1952<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1953
1954<p class=MsoNormal><span class=GramE>with</span> a final <span class=SpellE>Rwp</span>
1955~8%. There is still an apparent peak offset at the ends of the pattern and
1956perhaps some misfit of the peak widths.</p>
1957
1958<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
1959found in the PWDR <span class=SpellE>garnet.raw</span>: BANK1/Instrument
1960Parameters window. Go there and select their Refine? <span class=GramE>flags</span>.
1961Next go to Sample Parameters.</p>
1962
1963<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1964
1965<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1966 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;
1967 height:347.25pt;visibility:visible;mso-wrap-style:square'>
1968 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
1969</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463
1970src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1971
1972<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1973
1974<p class=MsoNormal>Notice that the Histogram scale factor is already being
1975refined. Now you will want to refine both Sample X displacement and Sample Y
1976displacement. The values will be in <span style='font-family:Symbol'>m</span>m
1977if the Goniometer radius is correct; enter 700 for that value. Now you can do
1978another Rietveld refinement; the fit</p>
1979
1980<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1981
1982<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1983 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
1984 height:450pt;visibility:visible;mso-wrap-style:square'>
1985 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
1986</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1987src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1988
1989<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1990
1991<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
1992class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the
1993parameters and their respective <span class=SpellE>esds</span>. I’ve passed some
1994of my results in below for you to compare.</p>
1995
1996<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1997
1998<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
1999calls: <span class=GramE>7<span style='mso-spacerun:yes'>  </span>Number</span>
2000of observations:<span style='mso-spacerun:yes'>  </span>2677<span
2001style='mso-spacerun:yes'>  </span>Number of parameters:<span
2002style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
2003
2004<p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time
2005=<span style='mso-spacerun:yes'>    </span>2.704s, <span
2006style='mso-spacerun:yes'>   </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>
2007
2008<p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family:
2009"Courier New"'>wRp</span></span></span><span style='font-family:"Courier New"'>
2010=<span style='mso-spacerun:yes'>    </span>4.78%, chi**2 =<span
2011style='mso-spacerun:yes'>      </span>8544.01, reduced chi**2 =<span
2012style='mso-spacerun:yes'>   </span>3.22<o:p></o:p></span></p>
2013
2014<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
2015
2016<p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<o:p></o:p></span></p>
2017
2018<p class=MsoNormal><span style='font-family:"Courier New"'><span
2019style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
2020style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
2021</span>y<span style='mso-spacerun:yes'>         </span>z<span
2022style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
2023style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><o:p></o:p></span></p>
2024
2025<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
2026
2027<p class=MsoNormal><span style='font-family:"Courier New"'><span
2028style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
2029style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
2030
2031<p class=MsoNormal><span style='font-family:"Courier New"'><span
2032style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2033style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
2034</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2035style='mso-spacerun:yes'>   </span>1.000 0.00532<o:p></o:p></span></p>
2036
2037<p class=MsoNormal><span style='font-family:"Courier New"'><span
2038style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2039style='mso-spacerun:yes'>   </span>:<span
2040style='mso-spacerun:yes'>                                       </span>0.00032<o:p></o:p></span></p>
2041
2042<p class=MsoNormal><span style='font-family:"Courier New"'><span
2043style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
2044style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2045
2046<p class=MsoNormal><span style='font-family:"Courier New"'><span
2047style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2048style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2049</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2050style='mso-spacerun:yes'>   </span>0.574 0.00421<o:p></o:p></span></p>
2051
2052<p class=MsoNormal><span style='font-family:"Courier New"'><span
2053style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2054style='mso-spacerun:yes'>   </span>:<span
2055style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
2056
2057<p class=MsoNormal><span style='font-family:"Courier New"'><span
2058style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
2059style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2060
2061<p class=MsoNormal><span style='font-family:"Courier New"'><span
2062style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2063style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2064</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2065style='mso-spacerun:yes'>   </span>0.426 0.00421<o:p></o:p></span></p>
2066
2067<p class=MsoNormal><span style='font-family:"Courier New"'><span
2068style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2069style='mso-spacerun:yes'>   </span>:<span
2070style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
2071
2072<p class=MsoNormal><span style='font-family:"Courier New"'><span
2073style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2074style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2075
2076<p class=MsoNormal><span style='font-family:"Courier New"'><span
2077style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2078style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2079</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2080style='mso-spacerun:yes'>   </span>0.702 0.00072<o:p></o:p></span></p>
2081
2082<p class=MsoNormal><span style='font-family:"Courier New"'><span
2083style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2084style='mso-spacerun:yes'>   </span>:<span
2085style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
2086
2087<p class=MsoNormal><span style='font-family:"Courier New"'><span
2088style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2089style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2090
2091<p class=MsoNormal><span style='font-family:"Courier New"'><span
2092style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2093style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2094</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2095style='mso-spacerun:yes'>   </span>0.298 0.00072<o:p></o:p></span></p>
2096
2097<p class=MsoNormal><span style='font-family:"Courier New"'><span
2098style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2099style='mso-spacerun:yes'>   </span>:<span
2100style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
2101
2102<p class=MsoNormal><span style='font-family:"Courier New"'><span
2103style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
2104style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
2105
2106<p class=MsoNormal><span style='font-family:"Courier New"'><span
2107style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2108style='mso-spacerun:yes'>  </span>-0.02938<span style='mso-spacerun:yes'>  
2109</span>0.05390<span style='mso-spacerun:yes'>   </span>0.15065<span
2110style='mso-spacerun:yes'>   </span>1.000 0.00595<o:p></o:p></span></p>
2111
2112<p class=MsoNormal><span style='font-family:"Courier New"'><span
2113style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2114style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2115</span>0.00005<span style='mso-spacerun:yes'>   </span>0.00006<span
2116style='mso-spacerun:yes'>   </span>0.00006<span
2117style='mso-spacerun:yes'>         </span>0.00024<o:p></o:p></span></p>
2118
2119<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
2120
2121<p class=MsoNormal><span style='font-family:"Courier New"'>Sample Parameters:<o:p></o:p></span></p>
2122
2123<p class=MsoNormal><span style='font-family:"Courier New"'><span
2124style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2125style='mso-spacerun:yes'>         </span>Scale<span
2126style='mso-spacerun:yes'>    </span>Absorption<span
2127style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2128style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2129
2130<p class=MsoNormal><span style='font-family:"Courier New"'><span
2131style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2132style='mso-spacerun:yes'>      </span>609.0600<span
2133style='mso-spacerun:yes'>        </span>0.0000<span
2134style='mso-spacerun:yes'>      </span>459.5009<span
2135style='mso-spacerun:yes'>    </span>-4053.6717<o:p></o:p></span></p>
2136
2137<p class=MsoNormal><span style='font-family:"Courier New"'><span
2138style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2139style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2140</span>3.1816<span style='mso-spacerun:yes'>                    
2141</span>52.8438<span style='mso-spacerun:yes'>      </span>116.3967<o:p></o:p></span></p>
2142
2143<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2144
2145<p class=MsoNormal><span style='font-family:"Courier New"'><span
2146style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2147
2148<p class=MsoNormal><span style='font-family:"Courier New"'><span
2149style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2150style='mso-spacerun:yes'>         </span>Lam<span
2151style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
2152</span><span class=SpellE>Polariz</span>.<span
2153style='mso-spacerun:yes'>           </span>U<span
2154style='mso-spacerun:yes'>           </span>V<span
2155style='mso-spacerun:yes'>           </span>W<o:p></o:p></span></p>
2156
2157<p class=MsoNormal><span style='font-family:"Courier New"'><span
2158style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2159style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>  
2160</span>-0.199110<span style='mso-spacerun:yes'>    </span>0.000000<span
2161style='mso-spacerun:yes'>  </span>283.626148 -677.650574<span
2162style='mso-spacerun:yes'>  </span>606.542065<o:p></o:p></span></p>
2163
2164<p class=MsoNormal><span style='font-family:"Courier New"'><span
2165style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2166style='mso-spacerun:yes'>   </span>:<span
2167style='mso-spacerun:yes'>                </span>0.005497<span
2168style='mso-spacerun:yes'>                </span>3.956233<span
2169style='mso-spacerun:yes'>    </span>9.461548<span style='mso-spacerun:yes'>   
2170</span>5.438615<o:p></o:p></span></p>
2171
2172<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2173
2174<p class=MsoNormal>A useful display to examine is given by selecting Covariance
2175in the GSAS-II data tree</p>
2176
2177<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2178
2179<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2180 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2181 height:450pt;visibility:visible;mso-wrap-style:square'>
2182 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2183</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2184src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
2185style='font-family:"Courier New"'><o:p></o:p></span></p>
2186
2187<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2188
2189<p class=MsoNormal>This is a graphical rendering of the variance covariance
2190matrix from the last refinement. This matrix is symmetric about the diagonal;
2191moving your cursor about it will display parameter names, values and <span
2192class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2193parameters off the diagonal. Intense red or green indicates high covariance
2194(green for + and red for -) and yellow is for close to zero covariance. High <span
2195class=SpellE>covariances</span> naturally occur for profile coefficients and
2196for background parameters. You can change the color scheme, the default is <span
2197class=SpellE>RdYlGn</span>. If during the course of one of your refinements you
2198see white bands in this display: that is the signature of some singularities in
2199your refinement. The offending parameter(s) should not be refined
2200independently; perhaps a constraint/equivalence is needed.<o:p></o:p></p>
2201
2202</div>
2203
2204</body>
2205
2206</html>
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