source: trunk/help/Neutron CW Powder Data.htm @ 600

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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        font-family:"Calibri","sans-serif";
761        mso-ascii-font-family:Calibri;
762        mso-ascii-theme-font:minor-latin;
763        mso-fareast-font-family:Calibri;
764        mso-fareast-theme-font:minor-latin;
765        mso-hansi-font-family:Calibri;
766        mso-hansi-theme-font:minor-latin;
767        mso-bidi-font-family:"Times New Roman";
768        mso-bidi-theme-font:minor-bidi;}
769@page WordSection1
770        {size:8.5in 11.0in;
771        margin:1.0in 1.0in 1.0in 1.0in;
772        mso-header-margin:.5in;
773        mso-footer-margin:.5in;
774        mso-paper-source:0;}
775div.WordSection1
776        {page:WordSection1;}
777 /* List Definitions */
778 @list l0
779        {mso-list-id:425537029;
780        mso-list-type:hybrid;
781        mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
782@list l0:level1
783        {mso-level-tab-stop:none;
784        mso-level-number-position:left;
785        text-indent:-.25in;}
786@list l0:level2
787        {mso-level-number-format:alpha-lower;
788        mso-level-tab-stop:none;
789        mso-level-number-position:left;
790        text-indent:-.25in;}
791@list l0:level3
792        {mso-level-number-format:roman-lower;
793        mso-level-tab-stop:none;
794        mso-level-number-position:right;
795        text-indent:-9.0pt;}
796@list l0:level4
797        {mso-level-tab-stop:none;
798        mso-level-number-position:left;
799        text-indent:-.25in;}
800@list l0:level5
801        {mso-level-number-format:alpha-lower;
802        mso-level-tab-stop:none;
803        mso-level-number-position:left;
804        text-indent:-.25in;}
805@list l0:level6
806        {mso-level-number-format:roman-lower;
807        mso-level-tab-stop:none;
808        mso-level-number-position:right;
809        text-indent:-9.0pt;}
810@list l0:level7
811        {mso-level-tab-stop:none;
812        mso-level-number-position:left;
813        text-indent:-.25in;}
814@list l0:level8
815        {mso-level-number-format:alpha-lower;
816        mso-level-tab-stop:none;
817        mso-level-number-position:left;
818        text-indent:-.25in;}
819@list l0:level9
820        {mso-level-number-format:roman-lower;
821        mso-level-tab-stop:none;
822        mso-level-number-position:right;
823        text-indent:-9.0pt;}
824@list l1
825        {mso-list-id:608973138;
826        mso-list-type:hybrid;
827        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
828@list l1:level1
829        {mso-level-tab-stop:none;
830        mso-level-number-position:left;
831        text-indent:-.25in;}
832@list l1:level2
833        {mso-level-number-format:alpha-lower;
834        mso-level-tab-stop:none;
835        mso-level-number-position:left;
836        text-indent:-.25in;}
837@list l1:level3
838        {mso-level-number-format:roman-lower;
839        mso-level-tab-stop:none;
840        mso-level-number-position:right;
841        text-indent:-9.0pt;}
842@list l1:level4
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973</head>
974
975<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
976
977<div class=WordSection1>
978
979<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
980class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
981style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
982
983<p class=MsoNormal>In this training exercise you will refine the structure of
984yttrium iron/aluminum garnet using constant wavelength neutron data. The
985structure is cubic with four different atomic sites two of which are occupied
986by both iron and aluminum. The data was taken on the D1a powder diffractometer
987at the ILL, Grenoble, France using 1.909Å wavelength neutrons.</p>
988
989<p class=MsoNormal>If you have not done so already, <a
990href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
991
992<h2>Step 1: read in the data file</h2>
993
994<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
995style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
996style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
997the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
998mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
999minor-latin'>Data/Read powder data</span></b> menu item to read the data file
1000into GSAS-II. This read option is set to read any of the powder data formats
1001(except neutron TOF time map files) defined for GSAS (angles in <span
1002class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
1003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1005minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1006class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
1007the file directory to <b style='mso-bidi-font-weight:normal'><span
1008style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span
1010style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1011mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
1012file; you will need to change the file type to <b style='mso-bidi-font-weight:
1013normal'>All files (*.*)</b> to find the desired file.</span></p>
1014
1015<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1016style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1017style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1018the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1019style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1020mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet.raw</span></b></span><span
1021style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1022mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
1023file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1024style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1025mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1026There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
1027normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1028minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1031minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1032style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1034minor-latin'>Yes</span></b></span> button to proceed.</p>
1035
1036<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1037style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1038style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1039the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1041minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1042dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1043"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1044minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1045
1046<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1047style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1048mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1049tree</span></b> window will have several entries and the plot window will show
1050the powder pattern</p>
1051
1052<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1053 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
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1056 <v:formulas>
1057  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1058  <v:f eqn="sum @0 1 0"/>
1059  <v:f eqn="sum 0 0 @1"/>
1060  <v:f eqn="prod @2 1 2"/>
1061  <v:f eqn="prod @3 21600 pixelWidth"/>
1062  <v:f eqn="prod @3 21600 pixelHeight"/>
1063  <v:f eqn="sum @0 0 1"/>
1064  <v:f eqn="prod @6 1 2"/>
1065  <v:f eqn="prod @7 21600 pixelWidth"/>
1066  <v:f eqn="sum @8 21600 0"/>
1067  <v:f eqn="prod @7 21600 pixelHeight"/>
1068  <v:f eqn="sum @10 21600 0"/>
1069 </v:formulas>
1070 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1071 <o:lock v:ext="edit" aspectratio="t"/>
1072</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1044" type="#_x0000_t75"
1073 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1074 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1075</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1076src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1077
1078<h2>Step 2: Create the phase</h2>
1079
1080<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1081style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1082style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1083the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1084mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1085minor-latin'>Data/Add phase</span></b> menu item to begin creation of the new
1086phase for this garnet; enter a phase name in the dialog box, we assume ‘<b
1087style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1088mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1089minor-latin'>garnet</span></b>’.</p>
1090
1091<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1092style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1093style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1094the bottom of the <b style='mso-bidi-font-weight:normal'><span
1095style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1096mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II tree</span></b>
1097find <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1099minor-latin'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1100normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1101minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b>’
1102box to expand it. Then click on <b style='mso-bidi-font-weight:normal'><span
1103style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1104mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b>
1105to select it; the <b style='mso-bidi-font-weight:normal'><span
1106style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1107mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1108for garnet</span></b> window will appear and the <b style='mso-bidi-font-weight:
1109normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1110minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1111tab is visible.<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
1112 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:660pt;height:234pt;
1113 visibility:visible;mso-wrap-style:square'>
1114 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1115</v:shape><![endif]--><![if !vml]><img border=0 width=880 height=312
1116src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1117
1118<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1119style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1120style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1121<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1122mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1123minor-latin'>Phase type</span></b> is correctly set to “<b style='mso-bidi-font-weight:
1124normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1125minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”;
1126other options will become valid in the future. Enter the space group ‘<b
1127style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1128mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1129minor-latin'>I a 3 d</span></b>’ (spaces between axial fields are required in
1130GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1131style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1132mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>,
1133the space group information window will appear</p>
1134
1135<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1136 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:333.75pt;
1137 height:355.5pt;visibility:visible;mso-wrap-style:square'>
1138 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1139</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474
1140src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1141
1142<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1143style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1144mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1145to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1146"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1147minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
1148will change (principally changes in lattice parameter display).</p>
1149
1150<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1151style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1152style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1153the lattice parameter for garnet (a=<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'>12.19</span></b>)
1156in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span
1157style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1158mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>.
1159The display will change again to show the cell volume.</p>
1160
1161<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1162style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1163style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1164on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1165mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1166minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span
1167style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1168mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1169for garnet </span></b>window and select <b style='mso-bidi-font-weight:normal'><span
1170style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1171mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1172powder histograms</span></b> in the menu for this window. A <b
1173style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1174mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1175minor-latin'>Use data</span></b> window will appear with only one choice <b
1176style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1177mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1178minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1179Select it and press <b style='mso-bidi-font-weight:normal'><span
1180style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1181mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1182The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1183mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1184minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1185normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1186minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
1187PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b> check box; the
1188window will change again</p>
1189
1190<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1191 id="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1192 height:342pt;visibility:visible;mso-wrap-style:square'>
1193 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1194</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=456
1195src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1196
1197<p class=MsoListParagraphCxSpLast>I’ve pulled down the bottom of the window to
1198show the whole thing. This window is the home of parameters that are both phase
1199and data set dependent. These include phase fraction, crystallite size, <span
1200class=SpellE>mustrain</span> &amp; preferred orientation. None of these are
1201needed for this refinement so you can unclick the Show check box.</p>
1202
1203<h2><span class=GramE>Step 3.</span> Insert the atoms</h2>
1204
1205<p class=MsoNormal>Click on 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'>Atoms</span></b>
1208tab; this is where you will insert the atoms for the garnet structure. The 6
1209sets of atom coordinates are:</p>
1210
1211<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1212 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1213 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1214 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1215  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1216  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1217  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1218  mso-add-space:auto;text-align:center'>TYPE</p>
1219  </td>
1220  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1221  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1222  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1223  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1224  mso-add-space:auto;text-align:center'>X</p>
1225  </td>
1226  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1227  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1228  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1229  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1230  mso-add-space:auto;text-align:center'>Y</p>
1231  </td>
1232  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1233  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1234  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1235  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1236  mso-add-space:auto;text-align:center'>Z</p>
1237  </td>
1238 </tr>
1239 <tr style='mso-yfti-irow:1'>
1240  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1241  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1242  padding:0in 5.4pt 0in 5.4pt'>
1243  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1244  mso-add-space:auto;text-align:center'>Y</p>
1245  </td>
1246  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1247  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1248  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1249  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1250  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1251  mso-add-space:auto;text-align:center'>0.12500</p>
1252  </td>
1253  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1254  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1255  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1256  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1257  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1258  mso-add-space:auto;text-align:center'>0. 00000</p>
1259  </td>
1260  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1261  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1262  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1263  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1264  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1265  mso-add-space:auto;text-align:center'>0. 25000</p>
1266  </td>
1267 </tr>
1268 <tr style='mso-yfti-irow:2'>
1269  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1270  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1271  padding:0in 5.4pt 0in 5.4pt'>
1272  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1273  mso-add-space:auto;text-align:center'>FE</p>
1274  </td>
1275  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1276  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1277  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1278  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1279  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1280  mso-add-space:auto;text-align:center'>0.00000</p>
1281  </td>
1282  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1283  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1284  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1285  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1286  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1287  mso-add-space:auto;text-align:center'>0.00000</p>
1288  </td>
1289  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1290  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1291  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1292  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1293  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1294  mso-add-space:auto;text-align:center'>0.00000</p>
1295  </td>
1296 </tr>
1297 <tr style='mso-yfti-irow:3'>
1298  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1299  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1300  padding:0in 5.4pt 0in 5.4pt'>
1301  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1302  mso-add-space:auto;text-align:center'>AL</p>
1303  </td>
1304  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1305  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1306  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1307  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1308  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1309  mso-add-space:auto;text-align:center'>0.00000</p>
1310  </td>
1311  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1312  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1313  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1314  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1315  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1316  mso-add-space:auto;text-align:center'>0.00000</p>
1317  </td>
1318  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1319  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1320  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1321  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1322  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1323  mso-add-space:auto;text-align:center'>0.00000</p>
1324  </td>
1325 </tr>
1326 <tr style='mso-yfti-irow:4'>
1327  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1328  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1329  padding:0in 5.4pt 0in 5.4pt'>
1330  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1331  mso-add-space:auto;text-align:center'>AL</p>
1332  </td>
1333  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1334  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1335  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1336  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1337  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1338  mso-add-space:auto;text-align:center'>0.37500</p>
1339  </td>
1340  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1341  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1342  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1343  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1344  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1345  mso-add-space:auto;text-align:center'>0.00000</p>
1346  </td>
1347  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1348  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1349  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1350  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1351  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1352  mso-add-space:auto;text-align:center'>0.25000</p>
1353  </td>
1354 </tr>
1355 <tr style='mso-yfti-irow:5'>
1356  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1357  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1358  padding:0in 5.4pt 0in 5.4pt'>
1359  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1360  mso-add-space:auto;text-align:center'>FE</p>
1361  </td>
1362  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1363  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1364  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1365  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1366  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1367  mso-add-space:auto;text-align:center'>0.37500</p>
1368  </td>
1369  <td width=126 valign=top style='width:94.5pt;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'>0.00000</p>
1375  </td>
1376  <td width=114 valign=top style='width:85.5pt;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=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1381  mso-add-space:auto;text-align:center'>0.25000</p>
1382  </td>
1383 </tr>
1384 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1385  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1386  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1387  padding:0in 5.4pt 0in 5.4pt'>
1388  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1389  mso-add-space:auto;text-align:center'>O</p>
1390  </td>
1391  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1392  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1393  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1394  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1395  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1396  mso-add-space:auto;text-align:center'>-0.03000</p>
1397  </td>
1398  <td width=126 valign=top style='width:94.5pt;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'>0.05000</p>
1404  </td>
1405  <td width=114 valign=top style='width:85.5pt;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=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1410  mso-add-space:auto;text-align:center'>0.15000</p>
1411  </td>
1412 </tr>
1413</table>
1414
1415<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1416style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1417mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append atom</span></b>
1418in the menu on the <b style='mso-bidi-font-weight:normal'><span
1419style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1420mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1421tab 6 times to create the default set of atom places in the table; the table
1422will look like</p>
1423
1424<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1425 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1426 height:195pt;visibility:visible;mso-wrap-style:square'>
1427 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1428</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260
1429src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1430
1431<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1432style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1433mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1434minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
1435style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1436mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1437column; a Periodic Table will appear</p>
1438
1439<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1440 id="Picture_x0020_7" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:582pt;
1441 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1442 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1443</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278
1444src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1445
1446<p class=MsoNormal>Each element has a small pull down selection for the
1447possible valences (usually choose the “zero” one). Select “Y”, the Table will
1448vanish and the Name and Type for that atom will change. Then enter the values
1449for x, y and z; you can use Tab to move to the next one. Do this for each atom
1450in the Atom table. You can leave both <span class=SpellE>frac</span> and <span
1451class=SpellE>Uiso</span> at the default values. Your result should look like</p>
1452
1453<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026"
1454 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
1455 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible;
1456 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1457 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1458 mso-wrap-distance-bottom:0;mso-position-horizontal:left;
1459 mso-position-horizontal-relative:text;mso-position-vertical:top;
1460 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1461 mso-width-relative:page;mso-height-relative:page'>
1462 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1463 <w:wrap type="square"/>
1464</v:shape><![endif]--><![if !vml]><img width=700 height=300
1465src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12
1466v:shapes="Picture_x0020_9"><![endif]><br clear=all>
1467You can now do your first Rietveld refinement on this problem. To do this, do
1468Calculate/Refine in the GSAS-II data tree menu; a file dialog will ask you for
1469a name for this project; you can change the directory if you wish. We assume
1470the name “YAG”; the current project will be saved as <span class=SpellE>YAG.gpx</span>
1471and the first backup file (YAG.bak0.gpx) will also be created and then the
1472Rietveld refinement will be performed. By default, only the histogram scale
1473factor (found under Sample Parameters for PWDR <span class=SpellE>garnet.raw</span>:
1474BANK1 in the GSAS-II data tree) and 3 background coefficients are refined. The
1475resulting powder pattern</p>
1476
1477<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1478 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1479 height:450pt;visibility:visible;mso-wrap-style:square'>
1480 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1481</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1482src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1483
1484<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1485class=SpellE>Rwp</span> ~33%) and details can be found on the console window.
1486What appears to be in error includes some structural features (I’d first
1487suspect site fractions for the Fe/Al sites) and something about the peak
1488positions (lattice parameter &amp; zero point). We can introduce all these
1489parameters now.</p>
1490
1491<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1492style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1493style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1494to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1495mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1496minor-latin'>PWDR garnet.raw:BaNK1/Instrument Parameters</span></b> and check
1497the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1498mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1499minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b
1500style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1501mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1502minor-latin'>Zero.</span></b></p>
1503
1504<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1505style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1506style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1507to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1508mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1509minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
1510normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1511minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
1512unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1513style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1514mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1515tab.</p>
1516
1517<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1518style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1519style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1520go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1521mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1522minor-latin'>Constraints</span></b> in the main “<b style='mso-bidi-font-weight:
1523normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1524minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Loaded
1525Data</span></b>” list in the <b style='mso-bidi-font-weight:normal'><span
1526style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1527mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1528tree</span></b>. You will see an empty window with 3 tabs; <span class=GramE><b
1529style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1530mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1531minor-latin'>Phase constraints</span></b> is</span> the one you want. Select <b
1532style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1533mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1534minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the
1535following new window</p>
1536
1537<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1538 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt;
1539 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1540 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1541</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1542src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1543
1544<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1545style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1546mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1547minor-latin'>0::AUiso:1 for Fe(2)</span></b> and press <b style='mso-bidi-font-weight:
1548normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1549minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1550a new window will appear</p>
1551
1552<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1553 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt;
1554 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1555 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1556</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1557src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1558
1559<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1560style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1561mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1562minor-latin'>0::AUiso:2 for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1563normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1564minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1565That will form the first equivalence you need between the Fe and Al atoms that
1566occupy the atom site at 0<span class=GramE>,0,0</span> in the cell. This shows
1567up in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1568mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1569minor-latin'>Constraints</span></b> window.</p>
1570
1571<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1572 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt;
1573 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1574 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1575</v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250
1576src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1577
1578<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1579style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1580mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1581minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b style='mso-bidi-font-weight:
1582normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1583minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::AUiso:4
1584for Fe(5)</span></b> to make that pair of atoms have the same <span
1585class=SpellE>Uiso</span>.</p>
1586
1587<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1588style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1589style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1590select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1591mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1592minor-latin'>Edit/Add constraint</span></b> from the <b style='mso-bidi-font-weight:
1593normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1594minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1595Constraints</span></b> tab. A now familiar window will appear; select <b
1596style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1598minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1599OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1600normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1601minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1602class=GramE>:Afrac:2</span> for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1603normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1604minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1605Do the same thing for <b style='mso-bidi-font-weight:normal'><span
1606style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1607mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:3
1608for Al(4)</span></b> – you may have to scroll down the list to see this – and <b
1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1611minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the <b
1612style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1614minor-latin'>Constraints</span></b> window should look like</p>
1615
1616<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1617 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;
1618 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1619 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1620</v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250
1621src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1622
1623<p class=MsoListParagraphCxSpMiddle>This process set the
1624equivalences/constraints for the two Fe/Al sites in the garnet so that
1625refinement of <span class=SpellE>frac</span> and <span class=SpellE>Uiso</span>
1626will succeed. GSAS-II constraints will correct the site fractions and <span
1627class=SpellE>Uiso</span> values so that they conform to the constraints as
1628written. You need not be concerned about their starting values beforehand. Also
1629note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
1630normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1631minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
1632class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight:
1633normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1634minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p</span></b>
1635is a phase number, <b style='mso-bidi-font-weight:normal'><span
1636style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1637mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
1638is a histogram number, <b style='mso-bidi-font-weight:normal'><span
1639style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1640mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
1641is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
1642normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1643minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
1644is an optional number (e.g. an atom number).</p>
1645
1646<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1647style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1648style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1649to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1651minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
1652normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1653minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1654data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1655style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1657tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1658style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1659mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1660values are unchanged from what you originally entered. Don’t <span class=GramE>worry,</span>
1661they will be corrected in the next refinement. We now have to set the
1662refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1663style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1664mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1665for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span>
1666we will show you one method now. Select row <b style='mso-bidi-font-weight:
1667normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1668minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
1669for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select
1670rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1672minor-latin'>2-4</span></b>; they will appear all gray. Next select <b
1673style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1674mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1675minor-latin'>Edit/Set atom refinement flags</span></b> from the <b
1676style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1678minor-latin'>Atoms</span></b> menu; a new window will appear</p>
1679
1680<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1681 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt;
1682 height:252pt;visibility:visible;mso-wrap-style:square'>
1683 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
1684</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1685src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1686style='mso-spacerun:yes'> </span></p>
1687
1688<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1689normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1690minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
1691– site fraction</span></b>. You could select all <span class=GramE>three,</span>
1692GSAS-II would refine <span class=SpellE>frac</span> &amp; <span class=SpellE>Uiso</span>
1693but not the coordinates as they are fixed as special positions in this case.
1694The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1695mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1696minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
1697normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1698minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
1699in the refine column each of these atoms.</p>
1700
1701<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1702 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1703 height:225pt;visibility:visible;mso-wrap-style:square'>
1704 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
1705</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1706src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span
1707style='mso-spacerun:yes'> </span></p>
1708
1709<p class=MsoNormal>You are now ready for your second Rietveld refinement;
1710select Calculate/Refine from the GSAS-II data tree window. There is now a much
1711better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that
1712looks like</p>
1713
1714<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1715 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1716 height:450pt;visibility:visible;mso-wrap-style:square'>
1717 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
1718</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1719src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1720
1721<p class=MsoNormal>There appears to be some differences in peak intensities and
1722an interesting offset at the low end of the pattern. Let us add the remaining
1723atom parameters (<span class=SpellE>Uiso</span> for each and the <span
1724class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
1725normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1726minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
1727and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1728"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1729minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
1730
1731<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1732 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1733 height:225pt;visibility:visible;mso-wrap-style:square'>
1734 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
1735</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1736src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1737
1738<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
1739normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1740minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1741values for the Fe/Al atoms now conform to the constraints. For each atom in
1742turn, double click on the refine box. A pull down list will appear, select <b
1743style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1744mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1745minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
1746style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1747mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
1748for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
1749style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1751for the O atom. Your list should look like</p>
1752
1753<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1754 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1755 height:225pt;visibility:visible;mso-wrap-style:square'>
1756 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
1757</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1758src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1759
1760<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
1761third Rietveld refinement; select Calculate/Refine. The resulting fit is</p>
1762
1763<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1764 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1765 height:450pt;visibility:visible;mso-wrap-style:square'>
1766 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
1767</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1768src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1769
1770<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
1771~8%. There is still an apparent peak offset at the ends of the pattern and
1772perhaps some misfit of the peak widths.</p>
1773
1774<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
1775found in the PWDR <span class=SpellE>garnet.raw</span>: BANK1/Instrument
1776Parameters window. Go there and select their Refine? <span class=GramE>flags</span>.
1777Next go to Sample Parameters.</p>
1778
1779<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1780 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;
1781 height:347.25pt;visibility:visible;mso-wrap-style:square'>
1782 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
1783</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463
1784src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1785
1786<p class=MsoNormal>Notice that the Histogram scale factor is already being
1787refined. Now you will want to refine both Sample X displacement and Sample Y
1788displacement. The values will be in <span style='font-family:Symbol'>m</span>m
1789if the Goniometer radius is correct; enter 700 for that value. Now you can do
1790another Rietveld refinement; the fit</p>
1791
1792<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1793 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
1794 height:450pt;visibility:visible;mso-wrap-style:square'>
1795 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
1796</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1797src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1798
1799<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
1800class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the
1801parameters and their respective <span class=SpellE>esds</span>. I’ve passed
1802some of my results in below for you to compare.</p>
1803
1804<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
1805calls: <span class=GramE>7<span style='mso-spacerun:yes'>  </span>Number</span>
1806of observations:<span style='mso-spacerun:yes'>  </span>2677<span
1807style='mso-spacerun:yes'>  </span>Number of parameters:<span
1808style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
1809
1810<p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time
1811=<span style='mso-spacerun:yes'>    </span>2.704s,<span
1812style='mso-spacerun:yes'>    </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>
1813
1814<p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family:
1815"Courier New"'>wRp</span></span></span><span style='font-family:"Courier New"'>
1816=<span style='mso-spacerun:yes'>    </span>4.78%, chi**2 =<span
1817style='mso-spacerun:yes'>      </span>8544.01, reduced chi**2 =<span
1818style='mso-spacerun:yes'>   </span>3.22<o:p></o:p></span></p>
1819
1820<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
1821
1822<p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<o:p></o:p></span></p>
1823
1824<p class=MsoNormal><span style='font-family:"Courier New"'><span
1825style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
1826style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1827</span>y<span style='mso-spacerun:yes'>         </span>z<span
1828style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1829style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><o:p></o:p></span></p>
1830
1831<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
1832
1833<p class=MsoNormal><span style='font-family:"Courier New"'><span
1834style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
1835style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
1836
1837<p class=MsoNormal><span style='font-family:"Courier New"'><span
1838style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1839style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
1840</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1841style='mso-spacerun:yes'>   </span>1.000 0.00532<o:p></o:p></span></p>
1842
1843<p class=MsoNormal><span style='font-family:"Courier New"'><span
1844style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1845style='mso-spacerun:yes'>   </span>:<span
1846style='mso-spacerun:yes'>                                       </span>0.00032<o:p></o:p></span></p>
1847
1848<p class=MsoNormal><span style='font-family:"Courier New"'><span
1849style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
1850style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
1851
1852<p class=MsoNormal><span style='font-family:"Courier New"'><span
1853style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1854style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1855</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1856style='mso-spacerun:yes'>   </span>0.574 0.00421<o:p></o:p></span></p>
1857
1858<p class=MsoNormal><span style='font-family:"Courier New"'><span
1859style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1860style='mso-spacerun:yes'>   </span>:<span
1861style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
1862
1863<p class=MsoNormal><span style='font-family:"Courier New"'><span
1864style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
1865style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
1866
1867<p class=MsoNormal><span style='font-family:"Courier New"'><span
1868style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1869style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1870</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1871style='mso-spacerun:yes'>   </span>0.426 0.00421<o:p></o:p></span></p>
1872
1873<p class=MsoNormal><span style='font-family:"Courier New"'><span
1874style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1875style='mso-spacerun:yes'>   </span>:<span
1876style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
1877
1878<p class=MsoNormal><span style='font-family:"Courier New"'><span
1879style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
1880style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
1881
1882<p class=MsoNormal><span style='font-family:"Courier New"'><span
1883style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1884style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
1885</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1886style='mso-spacerun:yes'>   </span>0.702 0.00072<o:p></o:p></span></p>
1887
1888<p class=MsoNormal><span style='font-family:"Courier New"'><span
1889style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1890style='mso-spacerun:yes'>   </span>:<span
1891style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
1892
1893<p class=MsoNormal><span style='font-family:"Courier New"'><span
1894style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
1895style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
1896
1897<p class=MsoNormal><span style='font-family:"Courier New"'><span
1898style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1899style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
1900</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1901style='mso-spacerun:yes'>   </span>0.298 0.00072<o:p></o:p></span></p>
1902
1903<p class=MsoNormal><span style='font-family:"Courier New"'><span
1904style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1905style='mso-spacerun:yes'>   </span>:<span
1906style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
1907
1908<p class=MsoNormal><span style='font-family:"Courier New"'><span
1909style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
1910style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
1911
1912<p class=MsoNormal><span style='font-family:"Courier New"'><span
1913style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1914style='mso-spacerun:yes'>  </span>-0.02938<span style='mso-spacerun:yes'>  
1915</span>0.05390<span style='mso-spacerun:yes'>   </span>0.15065<span
1916style='mso-spacerun:yes'>   </span>1.000 0.00595<o:p></o:p></span></p>
1917
1918<p class=MsoNormal><span style='font-family:"Courier New"'><span
1919style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1920style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1921</span>0.00005<span style='mso-spacerun:yes'>   </span>0.00006<span
1922style='mso-spacerun:yes'>   </span>0.00006<span
1923style='mso-spacerun:yes'>         </span>0.00024<o:p></o:p></span></p>
1924
1925<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
1926
1927<p class=MsoNormal><span style='font-family:"Courier New"'>Sample Parameters:<o:p></o:p></span></p>
1928
1929<p class=MsoNormal><span style='font-family:"Courier New"'><span
1930style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
1931style='mso-spacerun:yes'>         </span>Scale<span
1932style='mso-spacerun:yes'>    </span>Absorption<span
1933style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
1934style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
1935
1936<p class=MsoNormal><span style='font-family:"Courier New"'><span
1937style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1938style='mso-spacerun:yes'>      </span>609.0600<span
1939style='mso-spacerun:yes'>        </span>0.0000<span
1940style='mso-spacerun:yes'>      </span>459.5009<span
1941style='mso-spacerun:yes'>    </span>-4053.6717<o:p></o:p></span></p>
1942
1943<p class=MsoNormal><span style='font-family:"Courier New"'><span
1944style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1945style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
1946</span>3.1816<span style='mso-spacerun:yes'>                     </span>52.8438
1947<span style='mso-spacerun:yes'>     </span>116.3967<o:p></o:p></span></p>
1948
1949<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
1950
1951<p class=MsoNormal><span style='font-family:"Courier New"'><span
1952style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
1953
1954<p class=MsoNormal><span style='font-family:"Courier New"'><span
1955style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
1956style='mso-spacerun:yes'>         </span>Lam<span
1957style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
1958</span><span class=SpellE>Polariz</span>.<span
1959style='mso-spacerun:yes'>           </span>U<span
1960style='mso-spacerun:yes'>           </span>V<span
1961style='mso-spacerun:yes'>           </span>W<o:p></o:p></span></p>
1962
1963<p class=MsoNormal><span style='font-family:"Courier New"'><span
1964style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
1965style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>  
1966</span>-0.199110<span style='mso-spacerun:yes'>    </span>0.000000<span
1967style='mso-spacerun:yes'>  </span>283.626148 -677.650574<span
1968style='mso-spacerun:yes'>  </span>606.542065<o:p></o:p></span></p>
1969
1970<p class=MsoNormal><span style='font-family:"Courier New"'><span
1971style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1972style='mso-spacerun:yes'>   </span>:<span
1973style='mso-spacerun:yes'>                </span>0.005497<span
1974style='mso-spacerun:yes'>                </span>3.956233<span
1975style='mso-spacerun:yes'>    </span>9.461548<span style='mso-spacerun:yes'>   
1976</span>5.438615<o:p></o:p></span></p>
1977
1978<p class=MsoNormal>A useful display to examine is given by selecting Covariance
1979in the GSAS-II data tree</p>
1980
1981<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1982 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
1983 height:450pt;visibility:visible;mso-wrap-style:square'>
1984 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
1985</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1986src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
1987style='font-family:"Courier New"'><o:p></o:p></span></p>
1988
1989<p class=MsoNormal>This is a graphical rendering of the variance covariance
1990matrix from the last refinement. This matrix is symmetric about the diagonal;
1991moving your cursor about it will display parameter names, values and <span
1992class=SpellE>esds</span> on the diagonal and the covariance between a pair of
1993parameters off the diagonal. Intense red or green indicates high covariance
1994(green for + and red for -) and yellow is for close to zero covariance. High <span
1995class=SpellE>covariances</span> naturally occur for profile coefficients and
1996for background parameters. You can change the color scheme, the default is <span
1997class=SpellE>RdYlGn</span>. If during the course of one of your refinements you
1998see white bands in this display: that is the signature of some singularities in
1999your refinement. The offending parameter(s) should not be refined
2000independently; perhaps a constraint/equivalence is needed.</p>
2001
2002</div>
2003
2004</body>
2005
2006</html>
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