source: trunk/help/Neutron CW Powder Data.htm @ 710

Last change on this file since 710 was 710, checked in by vondreele, 10 years ago

update garnet tutorial to reflect new options
fix backbone plotting for multichain proteins
finish 1st attempt at strain tensor refinement - but not right

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File size: 110.8 KB
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382        mso-outline-level:1;
383        font-size:24.0pt;
384        font-family:"Times New Roman","serif";
385        mso-fareast-font-family:"Times New Roman";
386        mso-fareast-theme-font:minor-fareast;
387        font-weight:bold;}
388h2
389        {mso-style-noshow:yes;
390        mso-style-priority:9;
391        mso-style-qformat:yes;
392        mso-style-link:"Heading 2 Char";
393        mso-margin-top-alt:auto;
394        margin-right:0in;
395        mso-margin-bottom-alt:auto;
396        margin-left:0in;
397        mso-pagination:widow-orphan;
398        mso-outline-level:2;
399        font-size:18.0pt;
400        font-family:"Times New Roman","serif";
401        mso-fareast-font-family:"Times New Roman";
402        mso-fareast-theme-font:minor-fareast;
403        font-weight:bold;}
404h3
405        {mso-style-noshow:yes;
406        mso-style-priority:9;
407        mso-style-qformat:yes;
408        mso-style-link:"Heading 3 Char";
409        mso-margin-top-alt:auto;
410        margin-right:0in;
411        mso-margin-bottom-alt:auto;
412        margin-left:0in;
413        mso-pagination:widow-orphan;
414        mso-outline-level:3;
415        font-size:13.5pt;
416        font-family:"Times New Roman","serif";
417        mso-fareast-font-family:"Times New Roman";
418        mso-fareast-theme-font:minor-fareast;
419        font-weight:bold;}
420h4
421        {mso-style-noshow:yes;
422        mso-style-priority:9;
423        mso-style-qformat:yes;
424        mso-style-link:"Heading 4 Char";
425        mso-style-next:Normal;
426        margin-top:10.0pt;
427        margin-right:0in;
428        margin-bottom:0in;
429        margin-left:0in;
430        margin-bottom:.0001pt;
431        mso-pagination:widow-orphan lines-together;
432        page-break-after:avoid;
433        mso-outline-level:4;
434        font-size:13.0pt;
435        font-family:"Cambria","serif";
436        mso-ascii-font-family:Cambria;
437        mso-ascii-theme-font:major-latin;
438        mso-fareast-font-family:"Times New Roman";
439        mso-fareast-theme-font:major-fareast;
440        mso-hansi-font-family:Cambria;
441        mso-hansi-theme-font:major-latin;
442        mso-bidi-font-family:"Times New Roman";
443        mso-bidi-theme-font:major-bidi;
444        color:#4F81BD;
445        mso-themecolor:accent1;
446        font-weight:bold;
447        font-style:italic;}
448h5
449        {mso-style-noshow:yes;
450        mso-style-priority:9;
451        mso-style-qformat:yes;
452        mso-style-link:"Heading 5 Char";
453        mso-margin-top-alt:auto;
454        margin-right:0in;
455        mso-margin-bottom-alt:auto;
456        margin-left:0in;
457        mso-pagination:widow-orphan;
458        mso-outline-level:5;
459        font-size:12.0pt;
460        font-family:"Times New Roman","serif";
461        mso-fareast-font-family:"Times New Roman";
462        mso-fareast-theme-font:minor-fareast;
463        color:#4F4FFF;
464        font-weight:bold;}
465a:link, span.MsoHyperlink
466        {mso-style-noshow:yes;
467        mso-style-priority:99;
468        color:blue;
469        text-decoration:underline;
470        text-underline:single;}
471a:visited, span.MsoHyperlinkFollowed
472        {mso-style-noshow:yes;
473        mso-style-priority:99;
474        color:purple;
475        text-decoration:underline;
476        text-underline:single;}
477p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
478        {mso-style-noshow:yes;
479        mso-style-priority:99;
480        mso-style-link:"Document Map Char";
481        margin:0in;
482        margin-bottom:.0001pt;
483        mso-pagination:widow-orphan;
484        font-size:8.0pt;
485        font-family:"Tahoma","sans-serif";
486        mso-fareast-font-family:"Times New Roman";
487        mso-fareast-theme-font:minor-fareast;}
488p
489        {mso-style-noshow:yes;
490        mso-style-priority:99;
491        mso-margin-top-alt:auto;
492        margin-right:0in;
493        mso-margin-bottom-alt:auto;
494        margin-left:0in;
495        mso-pagination:widow-orphan;
496        font-size:12.0pt;
497        font-family:"Times New Roman","serif";
498        mso-fareast-font-family:"Times New Roman";
499        mso-fareast-theme-font:minor-fareast;}
500pre
501        {mso-style-noshow:yes;
502        mso-style-priority:99;
503        mso-style-link:"HTML Preformatted Char";
504        margin:0in;
505        margin-bottom:.0001pt;
506        mso-pagination:widow-orphan;
507        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;
508        font-size:10.0pt;
509        font-family:"Courier New";
510        mso-fareast-font-family:"Times New Roman";}
511p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
512        {mso-style-noshow:yes;
513        mso-style-priority:99;
514        mso-style-link:"Balloon Text Char";
515        margin:0in;
516        margin-bottom:.0001pt;
517        mso-pagination:widow-orphan;
518        font-size:8.0pt;
519        font-family:"Tahoma","sans-serif";
520        mso-fareast-font-family:"Times New Roman";
521        mso-fareast-theme-font:minor-fareast;}
522span.MsoPlaceholderText
523        {mso-style-noshow:yes;
524        mso-style-priority:99;
525        mso-style-unhide:no;
526        color:gray;}
527p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
528        {mso-style-noshow:yes;
529        mso-style-priority:1;
530        mso-style-unhide:no;
531        mso-style-qformat:yes;
532        mso-style-parent:"";
533        margin:0in;
534        margin-bottom:.0001pt;
535        mso-pagination:widow-orphan;
536        font-size:12.0pt;
537        font-family:"Times New Roman","serif";
538        mso-fareast-font-family:"Times New Roman";
539        mso-fareast-theme-font:minor-fareast;}
540p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
541        {mso-style-noshow:yes;
542        mso-style-priority:34;
543        mso-style-unhide:no;
544        mso-style-qformat:yes;
545        margin-top:0in;
546        margin-right:0in;
547        margin-bottom:0in;
548        margin-left:.5in;
549        margin-bottom:.0001pt;
550        mso-add-space:auto;
551        mso-pagination:widow-orphan;
552        font-size:12.0pt;
553        font-family:"Times New Roman","serif";
554        mso-fareast-font-family:"Times New Roman";
555        mso-fareast-theme-font:minor-fareast;}
556p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
557        {mso-style-noshow:yes;
558        mso-style-priority:34;
559        mso-style-unhide:no;
560        mso-style-qformat:yes;
561        mso-style-type:export-only;
562        margin-top:0in;
563        margin-right:0in;
564        margin-bottom:0in;
565        margin-left:.5in;
566        margin-bottom:.0001pt;
567        mso-add-space:auto;
568        mso-pagination:widow-orphan;
569        font-size:12.0pt;
570        font-family:"Times New Roman","serif";
571        mso-fareast-font-family:"Times New Roman";
572        mso-fareast-theme-font:minor-fareast;}
573p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
574        {mso-style-noshow:yes;
575        mso-style-priority:34;
576        mso-style-unhide:no;
577        mso-style-qformat:yes;
578        mso-style-type:export-only;
579        margin-top:0in;
580        margin-right:0in;
581        margin-bottom:0in;
582        margin-left:.5in;
583        margin-bottom:.0001pt;
584        mso-add-space:auto;
585        mso-pagination:widow-orphan;
586        font-size:12.0pt;
587        font-family:"Times New Roman","serif";
588        mso-fareast-font-family:"Times New Roman";
589        mso-fareast-theme-font:minor-fareast;}
590p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
591        {mso-style-noshow:yes;
592        mso-style-priority:34;
593        mso-style-unhide:no;
594        mso-style-qformat:yes;
595        mso-style-type:export-only;
596        margin-top:0in;
597        margin-right:0in;
598        margin-bottom:0in;
599        margin-left:.5in;
600        margin-bottom:.0001pt;
601        mso-add-space:auto;
602        mso-pagination:widow-orphan;
603        font-size:12.0pt;
604        font-family:"Times New Roman","serif";
605        mso-fareast-font-family:"Times New Roman";
606        mso-fareast-theme-font:minor-fareast;}
607span.MsoIntenseReference
608        {mso-style-priority:32;
609        mso-style-unhide:no;
610        mso-style-qformat:yes;
611        font-variant:small-caps;
612        color:#C0504D;
613        mso-themecolor:accent2;
614        letter-spacing:.25pt;
615        font-weight:bold;
616        text-decoration:underline;
617        text-underline:single;}
618span.Heading1Char
619        {mso-style-name:"Heading 1 Char";
620        mso-style-priority:9;
621        mso-style-unhide:no;
622        mso-style-locked:yes;
623        mso-style-link:"Heading 1";
624        mso-ansi-font-size:24.0pt;
625        mso-bidi-font-size:24.0pt;
626        font-family:"Times New Roman","serif";
627        mso-ascii-font-family:"Times New Roman";
628        mso-fareast-font-family:"Times New Roman";
629        mso-fareast-theme-font:minor-fareast;
630        mso-hansi-font-family:"Times New Roman";
631        mso-bidi-font-family:"Times New Roman";
632        mso-font-kerning:18.0pt;
633        font-weight:bold;}
634span.Heading2Char
635        {mso-style-name:"Heading 2 Char";
636        mso-style-noshow:yes;
637        mso-style-priority:9;
638        mso-style-unhide:no;
639        mso-style-locked:yes;
640        mso-style-link:"Heading 2";
641        mso-ansi-font-size:18.0pt;
642        mso-bidi-font-size:18.0pt;
643        font-family:"Times New Roman","serif";
644        mso-ascii-font-family:"Times New Roman";
645        mso-fareast-font-family:"Times New Roman";
646        mso-fareast-theme-font:minor-fareast;
647        mso-hansi-font-family:"Times New Roman";
648        mso-bidi-font-family:"Times New Roman";
649        font-weight:bold;}
650span.Heading3Char
651        {mso-style-name:"Heading 3 Char";
652        mso-style-noshow:yes;
653        mso-style-priority:9;
654        mso-style-unhide:no;
655        mso-style-locked:yes;
656        mso-style-link:"Heading 3";
657        mso-ansi-font-size:13.5pt;
658        mso-bidi-font-size:13.5pt;
659        font-family:"Times New Roman","serif";
660        mso-ascii-font-family:"Times New Roman";
661        mso-fareast-font-family:"Times New Roman";
662        mso-fareast-theme-font:minor-fareast;
663        mso-hansi-font-family:"Times New Roman";
664        mso-bidi-font-family:"Times New Roman";
665        font-weight:bold;}
666span.Heading4Char
667        {mso-style-name:"Heading 4 Char";
668        mso-style-noshow:yes;
669        mso-style-priority:9;
670        mso-style-unhide:no;
671        mso-style-locked:yes;
672        mso-style-link:"Heading 4";
673        mso-ansi-font-size:13.0pt;
674        mso-bidi-font-size:13.0pt;
675        font-family:"Cambria","serif";
676        mso-ascii-font-family:Cambria;
677        mso-ascii-theme-font:major-latin;
678        mso-fareast-font-family:"Times New Roman";
679        mso-fareast-theme-font:major-fareast;
680        mso-hansi-font-family:Cambria;
681        mso-hansi-theme-font:major-latin;
682        mso-bidi-font-family:"Times New Roman";
683        mso-bidi-theme-font:major-bidi;
684        color:#4F81BD;
685        mso-themecolor:accent1;
686        font-weight:bold;
687        font-style:italic;}
688span.Heading5Char
689        {mso-style-name:"Heading 5 Char";
690        mso-style-noshow:yes;
691        mso-style-priority:9;
692        mso-style-unhide:no;
693        mso-style-locked:yes;
694        mso-style-link:"Heading 5";
695        mso-ansi-font-size:12.0pt;
696        mso-bidi-font-size:12.0pt;
697        font-family:"Times New Roman","serif";
698        mso-ascii-font-family:"Times New Roman";
699        mso-fareast-font-family:"Times New Roman";
700        mso-fareast-theme-font:minor-fareast;
701        mso-hansi-font-family:"Times New Roman";
702        mso-bidi-font-family:"Times New Roman";
703        color:#4F4FFF;
704        font-weight:bold;}
705span.HTMLPreformattedChar
706        {mso-style-name:"HTML Preformatted Char";
707        mso-style-noshow:yes;
708        mso-style-priority:99;
709        mso-style-unhide:no;
710        mso-style-locked:yes;
711        mso-style-link:"HTML Preformatted";
712        mso-ansi-font-size:10.0pt;
713        mso-bidi-font-size:10.0pt;
714        font-family:"Courier New";
715        mso-ascii-font-family:"Courier New";
716        mso-fareast-font-family:"Times New Roman";
717        mso-hansi-font-family:"Courier New";
718        mso-bidi-font-family:"Courier New";}
719span.DocumentMapChar
720        {mso-style-name:"Document Map Char";
721        mso-style-noshow:yes;
722        mso-style-priority:99;
723        mso-style-unhide:no;
724        mso-style-locked:yes;
725        mso-style-link:"Document Map";
726        mso-ansi-font-size:8.0pt;
727        mso-bidi-font-size:8.0pt;
728        font-family:"Tahoma","sans-serif";
729        mso-ascii-font-family:Tahoma;
730        mso-fareast-font-family:"Times New Roman";
731        mso-fareast-theme-font:minor-fareast;
732        mso-hansi-font-family:Tahoma;
733        mso-bidi-font-family:Tahoma;}
734span.BalloonTextChar
735        {mso-style-name:"Balloon Text Char";
736        mso-style-noshow:yes;
737        mso-style-priority:99;
738        mso-style-unhide:no;
739        mso-style-locked:yes;
740        mso-style-link:"Balloon Text";
741        mso-ansi-font-size:8.0pt;
742        mso-bidi-font-size:8.0pt;
743        font-family:"Tahoma","sans-serif";
744        mso-ascii-font-family:Tahoma;
745        mso-fareast-font-family:"Times New Roman";
746        mso-fareast-theme-font:minor-fareast;
747        mso-hansi-font-family:Tahoma;
748        mso-bidi-font-family:Tahoma;}
749span.SpellE
750        {mso-style-name:"";
751        mso-spl-e:yes;}
752span.GramE
753        {mso-style-name:"";
754        mso-gram-e:yes;}
755.MsoChpDefault
756        {mso-style-type:export-only;
757        mso-default-props:yes;
758        font-size:10.0pt;
759        mso-ansi-font-size:10.0pt;
760        mso-bidi-font-size:10.0pt;
761        font-family:"Calibri","sans-serif";
762        mso-ascii-font-family:Calibri;
763        mso-ascii-theme-font:minor-latin;
764        mso-fareast-font-family:Calibri;
765        mso-fareast-theme-font:minor-latin;
766        mso-hansi-font-family:Calibri;
767        mso-hansi-theme-font:minor-latin;
768        mso-bidi-font-family:"Times New Roman";
769        mso-bidi-theme-font:minor-bidi;}
770@page WordSection1
771        {size:8.5in 11.0in;
772        margin:1.0in 1.0in 1.0in 1.0in;
773        mso-header-margin:.5in;
774        mso-footer-margin:.5in;
775        mso-paper-source:0;}
776div.WordSection1
777        {page:WordSection1;}
778 /* List Definitions */
779 @list l0
780        {mso-list-id:425537029;
781        mso-list-type:hybrid;
782        mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
783@list l0:level1
784        {mso-level-tab-stop:none;
785        mso-level-number-position:left;
786        text-indent:-.25in;}
787@list l0:level2
788        {mso-level-number-format:alpha-lower;
789        mso-level-tab-stop:none;
790        mso-level-number-position:left;
791        text-indent:-.25in;}
792@list l0:level3
793        {mso-level-number-format:roman-lower;
794        mso-level-tab-stop:none;
795        mso-level-number-position:right;
796        text-indent:-9.0pt;}
797@list l0:level4
798        {mso-level-tab-stop:none;
799        mso-level-number-position:left;
800        text-indent:-.25in;}
801@list l0:level5
802        {mso-level-number-format:alpha-lower;
803        mso-level-tab-stop:none;
804        mso-level-number-position:left;
805        text-indent:-.25in;}
806@list l0:level6
807        {mso-level-number-format:roman-lower;
808        mso-level-tab-stop:none;
809        mso-level-number-position:right;
810        text-indent:-9.0pt;}
811@list l0:level7
812        {mso-level-tab-stop:none;
813        mso-level-number-position:left;
814        text-indent:-.25in;}
815@list l0:level8
816        {mso-level-number-format:alpha-lower;
817        mso-level-tab-stop:none;
818        mso-level-number-position:left;
819        text-indent:-.25in;}
820@list l0:level9
821        {mso-level-number-format:roman-lower;
822        mso-level-tab-stop:none;
823        mso-level-number-position:right;
824        text-indent:-9.0pt;}
825@list l1
826        {mso-list-id:608973138;
827        mso-list-type:hybrid;
828        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
829@list l1:level1
830        {mso-level-tab-stop:none;
831        mso-level-number-position:left;
832        text-indent:-.25in;}
833@list l1:level2
834        {mso-level-number-format:alpha-lower;
835        mso-level-tab-stop:none;
836        mso-level-number-position:left;
837        text-indent:-.25in;}
838@list l1:level3
839        {mso-level-number-format:roman-lower;
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974</head>
975
976<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
977
978<div class=WordSection1>
979
980<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
981class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
982style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
983
984<p class=MsoNormal>In this training exercise you will refine the structure of
985yttrium iron/aluminum garnet using constant wavelength neutron data. The
986structure is cubic with four different atomic sites two of which are occupied
987by both iron and aluminum. The data was taken on the D1a powder diffractometer
988at the ILL, Grenoble, France using 1.909Å wavelength neutrons.</p>
989
990<p class=MsoNormal>If you have not done so already, <a
991href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
992
993<h2>Step 1: read in the data file</h2>
994
995<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
996style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
997style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
998the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1000minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
1001data file into GSAS-II. This read option is set to read any of the powder data formats
1002(except neutron TOF time map files) defined for GSAS (angles in <span
1003class=SpellE>centidegrees</span>). Other submenu items will read the <span
1004class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1005"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1006minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
1007the <span class=SpellE><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'>xye</span></b></span>
1010format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1011style='mso-spacerun:yes'>  </span>Change the file directory to <b
1012style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1013mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1014minor-latin'>Exercises/garnet</span></b><span style='font-family:"Calibri","sans-serif";
1015mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1016minor-latin'> to find the file; you will need to change the file type to <b
1017style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1018file.</span></p>
1019
1020<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1021style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1022style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1023the <span class=SpellE><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'>garnet.raw</span></b></span><span
1026style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1027mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
1028file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1029style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1030mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1031There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
1032normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1033minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1034style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1035mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1036minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1037style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1038mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1039minor-latin'>Yes</span></b></span> button to proceed.</p>
1040
1041<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1042style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1043style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1044the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1045mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1046minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1047dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1048"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1049minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1050
1051<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1052style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1053mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1054tree</span></b> window will have several entries and the plot window will show
1055the powder pattern</p>
1056
1057<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1058 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
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1061 <v:formulas>
1062  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1063  <v:f eqn="sum @0 1 0"/>
1064  <v:f eqn="sum 0 0 @1"/>
1065  <v:f eqn="prod @2 1 2"/>
1066  <v:f eqn="prod @3 21600 pixelWidth"/>
1067  <v:f eqn="prod @3 21600 pixelHeight"/>
1068  <v:f eqn="sum @0 0 1"/>
1069  <v:f eqn="prod @6 1 2"/>
1070  <v:f eqn="prod @7 21600 pixelWidth"/>
1071  <v:f eqn="sum @8 21600 0"/>
1072  <v:f eqn="prod @7 21600 pixelHeight"/>
1073  <v:f eqn="sum @10 21600 0"/>
1074 </v:formulas>
1075 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1076 <o:lock v:ext="edit" aspectratio="t"/>
1077</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1044" type="#_x0000_t75"
1078 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1079 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1080</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1081src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1082
1083<h2>Step 2: Create the phase</h2>
1084
1085<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1086style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1087style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1088the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1089mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1090minor-latin'>Data/Add phase</span></b> menu item to begin creation of the new
1091phase for this garnet; enter a phase name in the dialog box, we assume ‘<b
1092style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1093mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1094minor-latin'>garnet</span></b>’.</p>
1095
1096<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1097style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1098style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1099the bottom of the <b style='mso-bidi-font-weight:normal'><span
1100style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1101mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II tree</span></b>
1102find <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'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1105normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1106minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b>’
1107box to expand it. Then click on <b style='mso-bidi-font-weight:normal'><span
1108style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1109mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b>
1110to select it; the <b style='mso-bidi-font-weight:normal'><span
1111style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1112mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1113for garnet</span></b> window will appear and the <b style='mso-bidi-font-weight:
1114normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1115minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1116tab is visible.<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
1117 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:660pt;height:234pt;
1118 visibility:visible;mso-wrap-style:square'>
1119 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1120</v:shape><![endif]--><![if !vml]><img border=0 width=880 height=312
1121src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1122
1123<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1124style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1125style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1126<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1127mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1128minor-latin'>Phase type</span></b> is correctly set to “<b style='mso-bidi-font-weight:
1129normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1130minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”;
1131other options will become valid in the future. Enter the space group ‘<b
1132style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1133mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1134minor-latin'>I a 3 d</span></b>’ (spaces between axial fields are required in
1135GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1136style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1137mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>,
1138the space group information window will appear</p>
1139
1140<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1141 id="Picture_x0020_3" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:333.75pt;
1142 height:355.5pt;visibility:visible;mso-wrap-style:square'>
1143 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1144</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474
1145src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1146
1147<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1148style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1149mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1150to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1151"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1152minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
1153will change (principally changes in lattice parameter display).</p>
1154
1155<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1156style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1157style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1158the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1159style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1160mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>12.19</span></b>)
1161in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span
1162style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1163mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>.
1164The display will change again to show the cell volume.</p>
1165
1166<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1167style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1168style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1169on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1171minor-latin'>Data</span></b> tab in the <b style='mso-bidi-font-weight:normal'><span
1172style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1173mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1174for garnet </span></b>window and select <b style='mso-bidi-font-weight:normal'><span
1175style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1176mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1177powder histograms</span></b> in the menu for this window. A <b
1178style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1180minor-latin'>Use data</span></b> window will appear with only one choice <b
1181style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1183minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1184Select it and press <b style='mso-bidi-font-weight:normal'><span
1185style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1186mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1187The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1188mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1189minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1190normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1191minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
1192PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b> check box; the
1193window will change again</p>
1194
1195<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1196 id="_x0000_i1041" type="#_x0000_t75" style='width:350.25pt;height:342pt;
1197 visibility:visible;mso-wrap-style:square'>
1198 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1199</v:shape><![endif]--><![if !vml]><img border=0 width=467 height=456
1200src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="_x0000_i1041"><![endif]></span></p>
1201
1202<p class=MsoListParagraphCxSpLast>I’ve pulled down the bottom of the window to
1203show the whole thing. This window is the home of parameters that are both phase
1204and data set dependent. These include phase fraction, crystallite size, <span
1205class=SpellE>mustrain</span> &amp; preferred orientation. None of these are
1206needed for this refinement so you can unclick the <b style='mso-bidi-font-weight:
1207normal'>Show</b> check box.</p>
1208
1209<h2><span class=GramE>Step 3.</span> Insert the atoms</h2>
1210
1211<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1212style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1213mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1214tab; this is where you will insert the atoms for the garnet structure. The 6
1215sets of atom coordinates are:</p>
1216
1217<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1218 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1219 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1220 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1221  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1222  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1223  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1224  mso-add-space:auto;text-align:center'>TYPE</p>
1225  </td>
1226  <td width=120 valign=top style='width:1.25in;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'>X</p>
1231  </td>
1232  <td width=126 valign=top style='width:94.5pt;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1236  mso-add-space:auto;text-align:center'>Y</p>
1237  </td>
1238  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1239  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1240  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1241  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1242  mso-add-space:auto;text-align:center'>Z</p>
1243  </td>
1244 </tr>
1245 <tr style='mso-yfti-irow:1'>
1246  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1247  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1248  padding:0in 5.4pt 0in 5.4pt'>
1249  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1250  mso-add-space:auto;text-align:center'>Y</p>
1251  </td>
1252  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1253  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1254  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1255  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1256  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1257  mso-add-space:auto;text-align:center'>0.12500</p>
1258  </td>
1259  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1260  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1261  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1262  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1263  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1264  mso-add-space:auto;text-align:center'>0. 00000</p>
1265  </td>
1266  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1267  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1268  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1269  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1270  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1271  mso-add-space:auto;text-align:center'>0. 25000</p>
1272  </td>
1273 </tr>
1274 <tr style='mso-yfti-irow:2'>
1275  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1276  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1277  padding:0in 5.4pt 0in 5.4pt'>
1278  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1279  mso-add-space:auto;text-align:center'>FE</p>
1280  </td>
1281  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1282  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1283  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1284  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1285  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1286  mso-add-space:auto;text-align:center'>0.00000</p>
1287  </td>
1288  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1289  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1290  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1291  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1292  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1293  mso-add-space:auto;text-align:center'>0.00000</p>
1294  </td>
1295  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1296  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1297  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1298  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1299  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1300  mso-add-space:auto;text-align:center'>0.00000</p>
1301  </td>
1302 </tr>
1303 <tr style='mso-yfti-irow:3'>
1304  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1305  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1306  padding:0in 5.4pt 0in 5.4pt'>
1307  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1308  mso-add-space:auto;text-align:center'>AL</p>
1309  </td>
1310  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1311  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1312  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1313  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1314  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1315  mso-add-space:auto;text-align:center'>0.00000</p>
1316  </td>
1317  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1318  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1319  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1320  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1321  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1322  mso-add-space:auto;text-align:center'>0.00000</p>
1323  </td>
1324  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1325  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1326  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1327  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1328  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1329  mso-add-space:auto;text-align:center'>0.00000</p>
1330  </td>
1331 </tr>
1332 <tr style='mso-yfti-irow:4'>
1333  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1334  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1335  padding:0in 5.4pt 0in 5.4pt'>
1336  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1337  mso-add-space:auto;text-align:center'>AL</p>
1338  </td>
1339  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1340  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1341  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1342  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1343  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1344  mso-add-space:auto;text-align:center'>0.37500</p>
1345  </td>
1346  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1347  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1348  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1349  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1350  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1351  mso-add-space:auto;text-align:center'>0.00000</p>
1352  </td>
1353  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1354  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1355  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1356  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1357  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1358  mso-add-space:auto;text-align:center'>0.25000</p>
1359  </td>
1360 </tr>
1361 <tr style='mso-yfti-irow:5'>
1362  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1363  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1364  padding:0in 5.4pt 0in 5.4pt'>
1365  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1366  mso-add-space:auto;text-align:center'>FE</p>
1367  </td>
1368  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1369  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1370  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1371  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1372  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1373  mso-add-space:auto;text-align:center'>0.37500</p>
1374  </td>
1375  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1376  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1377  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1378  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1379  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1380  mso-add-space:auto;text-align:center'>0.00000</p>
1381  </td>
1382  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1383  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1384  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1385  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1386  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1387  mso-add-space:auto;text-align:center'>0.25000</p>
1388  </td>
1389 </tr>
1390 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1391  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1392  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1393  padding:0in 5.4pt 0in 5.4pt'>
1394  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1395  mso-add-space:auto;text-align:center'>O</p>
1396  </td>
1397  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1398  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1399  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1400  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1401  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1402  mso-add-space:auto;text-align:center'>-0.03000</p>
1403  </td>
1404  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1405  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1406  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1407  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1408  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1409  mso-add-space:auto;text-align:center'>0.05000</p>
1410  </td>
1411  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1412  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1413  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1414  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1415  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1416  mso-add-space:auto;text-align:center'>0.15000</p>
1417  </td>
1418 </tr>
1419</table>
1420
1421<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1422style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1423mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
1424atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
1425style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1426mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1427tab 6 times to create the default set of atom places in the table; the table
1428will look like</p>
1429
1430<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1431 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1432 height:195pt;visibility:visible;mso-wrap-style:square'>
1433 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1434</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260
1435src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1436
1437<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1438style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1439mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1440minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
1441style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1442mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1443column; a Periodic Table will appear</p>
1444
1445<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1446 id="Picture_x0020_7" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:582pt;
1447 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1448 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1449</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278
1450src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1451
1452<p class=MsoNormal>Each element has a small pull down selection for the
1453possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1454normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1455minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>”,
1456the Table will vanish and the <b style='mso-bidi-font-weight:normal'><span
1457style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1458mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Name</span></b>
1459and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1460mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1461minor-latin'>Type</span></b> for that atom will change. Then enter the values
1462for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1463mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1464minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1465style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1466mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>y</span></b>
1467and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1468mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1469minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1470fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1471the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1472mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1473minor-latin'>Atoms</span></b> table. You can leave both <span class=SpellE><b
1474style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1475mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1476minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1477normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1478minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1479at the default values. Your result should look like</p>
1480
1481<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026"
1482 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
1483 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible;
1484 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1485 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1486 mso-wrap-distance-bottom:0;mso-position-horizontal:left;
1487 mso-position-horizontal-relative:text;mso-position-vertical:top;
1488 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1489 mso-width-relative:page;mso-height-relative:page'>
1490 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1491 <w:wrap type="square"/>
1492</v:shape><![endif]--><![if !vml]><img width=700 height=300
1493src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12
1494v:shapes="Picture_x0020_9"><![endif]><br clear=all>
1495You can now do your first Rietveld refinement on this problem. To do this, do <b
1496style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1497mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1498minor-latin'>Calculate/Refine</span></b> in the <b style='mso-bidi-font-weight:
1499normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1500minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1501data tree</span></b> menu; a file dialog will ask you for a name for this
1502project; you can change the directory if you wish. We assume the name “<b
1503style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1504mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1505minor-latin'>YAG</span></b>”; the current project will be saved as <span
1506class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1507"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1508minor-latin;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span> and the
1509first backup file (<b style='mso-bidi-font-weight:normal'><span
1510style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1511mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.bak0.gpx</span></b>)
1512will also be created and then the Rietveld refinement will be performed. By
1513default, only the histogram scale factor (found under <b style='mso-bidi-font-weight:
1514normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1515minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1516Parameters</span></b> for <b style='mso-bidi-font-weight:normal'><span
1517style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1518mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
1519class=SpellE>garnet.raw</span>: BANK1</span></b> in the <b style='mso-bidi-font-weight:
1520normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1521minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1522data tree</span></b>) and 3 background coefficients are refined. The resulting
1523powder pattern</p>
1524
1525<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1526 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1527 height:450pt;visibility:visible;mso-wrap-style:square'>
1528 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1529</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1530src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1531
1532<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1533class=SpellE>Rwp</span> ~33%) and details can be found in the <span
1534class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1535"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1536minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file.
1537What appears to be in error includes some structural features (I’d first
1538suspect site fractions for the Fe/Al sites) and something about the peak
1539positions (lattice parameter &amp; zero point). We can introduce all these
1540parameters now.</p>
1541
1542<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1543style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1544style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1545to <b style='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'>PWDR garnet.raw:BaNK1/Instrument Parameters</span></b> and check
1548the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1549mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1550minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b
1551style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1552mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1553minor-latin'>Zero.</span></b></p>
1554
1555<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1556style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1557style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1558to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1559mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1560minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
1561normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1562minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
1563unit cell</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'>General</span></b>
1566tab.</p>
1567
1568<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1569style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1570style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1571go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1573minor-latin'>Constraints</span></b> in the main “<b style='mso-bidi-font-weight:
1574normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1575minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Loaded
1576Data</span></b>” list in the <b style='mso-bidi-font-weight:normal'><span
1577style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1578mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1579tree</span></b>. You will see an empty window with 3 tabs; <span class=GramE><b
1580style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1582minor-latin'>Phase constraints</span></b> is</span> the one you want. Select <b
1583style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1585minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the
1586following new window</p>
1587
1588<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1589 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt;
1590 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1591 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1592</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1593src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1594
1595<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <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::AUiso:1 for Fe(2)</span></b> and press <b style='mso-bidi-font-weight:
1599normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1600minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1601a new window will appear</p>
1602
1603<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1604 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt;
1605 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1606 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1607</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1608src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1609
1610<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1611style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1612mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1613minor-latin'>0::AUiso:2 for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1614normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1615minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1616That will form the first equivalence you need between the Fe and Al atoms that
1617occupy the atom site at 0<span class=GramE>,0,0</span> in the cell. This shows
1618up in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1619mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1620minor-latin'>Constraints</span></b> window.</p>
1621
1622<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1623 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt;
1624 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1625 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1626</v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250
1627src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1628
1629<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1630style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1631mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1632minor-latin'>0::AUiso:3 for Al(4)</span></b> and <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'>0::AUiso:4
1635for Fe(5)</span></b> to make that pair of atoms have the same <span
1636class=SpellE>Uiso</span>.</p>
1637
1638<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1639style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1640style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1641select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1643minor-latin'>Edit/Add constraint</span></b> from the <b style='mso-bidi-font-weight:
1644normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1645minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1646Constraints</span></b> tab. A now familiar window will appear; select <b
1647style='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'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1650OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1651normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1652minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1653class=GramE>:Afrac:2</span> for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1654normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1655minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1656Do the same thing for <b style='mso-bidi-font-weight:normal'><span
1657style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1658mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:3
1659for Al(4)</span></b> – you may have to scroll down the list to see this – and <b
1660style='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'>0::Afrac:4 for Fe(5)</span></b>. When done the <b
1663style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1665minor-latin'>Constraints</span></b> window should look like</p>
1666
1667<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1668 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;
1669 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1670 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250
1672src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1673
1674<p class=MsoListParagraphCxSpMiddle>This process set the
1675equivalences/constraints for the two Fe/Al sites in the garnet so that
1676refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1677style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1678mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1679and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1680style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1681mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1682will succeed. GSAS-II constraints will correct the site fractions and <span
1683class=SpellE>Uiso</span> values so that they conform to the constraints as
1684written. You need not be concerned about their starting values beforehand. Also
1685note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
1686normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1687minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
1688class=GramE>:h:name:num</span></span></b> where <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'>p</span></b>
1691is a phase number, <b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1693mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
1694is a histogram number, <b style='mso-bidi-font-weight:normal'><span
1695style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1696mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
1697is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
1698normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1699minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
1700is an optional number (e.g. an atom number).</p>
1701
1702<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1703style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1704style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1705to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1707minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
1708normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1709minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1710data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1711style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1712mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1713tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1714style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1715mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1716values are unchanged from what you originally entered. Don’t <span class=GramE>worry,</span>
1717they will be corrected in the next refinement. We now have to set the
1718refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1719style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1720mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1721for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span>
1722we will show you one method now. Select row <b style='mso-bidi-font-weight:
1723normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1724minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
1725for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select
1726rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1728minor-latin'>2-4</span></b>; they will appear all gray. Next select <b
1729style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1730mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1731minor-latin'>Edit/Set atom refinement flags</span></b> from the <b
1732style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1734minor-latin'>Atoms</span></b> menu; a new window will appear</p>
1735
1736<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1737 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt;
1738 height:252pt;visibility:visible;mso-wrap-style:square'>
1739 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
1740</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1741src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1742style='mso-spacerun:yes'> </span></p>
1743
1744<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1745normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1746minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
1747– site fraction</span></b>. You could select all <span class=GramE>three,</span>
1748GSAS-II would refine <span class=SpellE><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'>frac</span></b></span>
1751&amp; <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1752style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1753mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1754but not the coordinates as they are fixed as special positions in this case.
1755The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1757minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
1758normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1759minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
1760in the refine column each of these atoms.</p>
1761
1762<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1763 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1764 height:225pt;visibility:visible;mso-wrap-style:square'>
1765 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
1766</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1767src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span
1768style='mso-spacerun:yes'> </span></p>
1769
1770<p class=MsoNormal>You are now ready for your second Rietveld refinement;
1771select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1772mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1773minor-latin'>Calculate/Refine</span></b> from the GSAS-II data tree window.
1774There is now a much better fit with <span class=SpellE>Rwp</span> ~12% and a
1775powder pattern that looks like</p>
1776
1777<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1778 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1779 height:450pt;visibility:visible;mso-wrap-style:square'>
1780 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
1781</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1782src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1783
1784<p class=MsoNormal>There appears to be some differences in peak intensities and
1785an interesting offset at the low end of the pattern. Let us add the remaining
1786atom parameters (<span class=SpellE>Uiso</span> for each and the <span
1787class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
1788normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1789minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
1790and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1791"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1792minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
1793
1794<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1795 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1796 height:225pt;visibility:visible;mso-wrap-style:square'>
1797 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
1798</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1799src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1800
1801<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
1802normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1803minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1804values for the Fe/Al atoms now conform to the constraints. For each atom in
1805turn, double click on the refine box. A pull down list will appear, select <b
1806style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1807mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1808minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
1809style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1810mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
1811for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
1812style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1813mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1814for the O atom. Your list should look like</p>
1815
1816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1817 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1818 height:225pt;visibility:visible;mso-wrap-style:square'>
1819 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
1820</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1821src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1822
1823<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
1824third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
1825style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1826mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
1827The resulting fit is</p>
1828
1829<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1830 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1831 height:450pt;visibility:visible;mso-wrap-style:square'>
1832 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
1833</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1834src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1835
1836<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
1837~8%. There is still an apparent peak offset at the ends of the pattern and
1838perhaps some misfit of the peak widths.</p>
1839
1840<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
1841found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1842"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1843minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
1844BANK1/Instrument Parameters</span></b> window. Go there and select their
1845Refine? <span class=GramE>flags</span>. Next go to Sample Parameters.</p>
1846
1847<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1848 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;
1849 height:347.25pt;visibility:visible;mso-wrap-style:square'>
1850 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
1851</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463
1852src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1853
1854<p class=MsoNormal>Notice that the Histogram scale factor is already being
1855refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
1856style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1857mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X
1858displacement</span></b> and <b style='mso-bidi-font-weight:normal'><span
1859style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1860mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Y
1861displacement</span></b>. The values will be in <span style='font-family:Symbol'>m</span>m
1862if the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1863mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1864minor-latin'>Goniometer radius</span></b> is correct; enter 650 for that value.
1865Now you can do another Rietveld refinement; the fit</p>
1866
1867<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1868 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
1869 height:450pt;visibility:visible;mso-wrap-style:square'>
1870 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
1871</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1872src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1873
1874<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
1875class=SpellE>Rwp</span> = 4.87%. You can look at the <span class=SpellE><b
1876style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1877mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1878minor-latin'>YAG.lst</span></b></span> output file for all the parameters and
1879their respective <span class=SpellE>esds</span>. I’ve pasted some of my results
1880in below for you to compare.</p>
1881
1882<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
1883calls: <span class=GramE>9<span style='mso-spacerun:yes'>  </span>Number</span>
1884of observations:<span style='mso-spacerun:yes'>  </span>2677<span
1885style='mso-spacerun:yes'>  </span>Number of parameters:<span
1886style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
1887
1888<p class=MsoNormal><span style='font-family:"Courier New"'><span
1889style='mso-spacerun:yes'> </span>Refinement time =<span
1890style='mso-spacerun:yes'>    </span>2.802s,<span style='mso-spacerun:yes'>   
1891</span>0.934s/cycle, for 3 cycles<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=SpellE><span class=GramE>wR</span></span>
1895=<span style='mso-spacerun:yes'>    </span>4.87%, chi**2 =<span
1896style='mso-spacerun:yes'>      </span>8893.61, reduced chi**2 =<span
1897style='mso-spacerun:yes'>   </span>3.35<o:p></o:p></span></p>
1898
1899<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
1900
1901<p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<span
1902style='mso-spacerun:yes'>                                               </span><o:p></o:p></span></p>
1903
1904<p class=MsoNormal><span style='font-family:"Courier New"'><span
1905style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
1906style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1907</span>y<span style='mso-spacerun:yes'>         </span>z<span
1908style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1909style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1910style='mso-spacerun:yes'>   </span><o:p></o:p></span></p>
1911
1912<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
1913
1914<p class=MsoNormal><span style='font-family:"Courier New"'><span
1915style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
1916style='mso-spacerun:yes'>      </span>Y:<span
1917style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1918
1919<p class=MsoNormal><span style='font-family:"Courier New"'><span
1920style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1921style='mso-spacerun:yes'>   </span>0.12500 <span
1922style='mso-spacerun:yes'>  </span>0.00000<span style='mso-spacerun:yes'>  
1923</span>0.25000<span style='mso-spacerun:yes'>   </span>1.000 0.00453<o:p></o:p></span></p>
1924
1925<p class=MsoNormal><span style='font-family:"Courier New"'><span
1926style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1927style='mso-spacerun:yes'>   </span>:<span
1928style='mso-spacerun:yes'>                                       </span>0.00033<o:p></o:p></span></p>
1929
1930<p class=MsoNormal><span style='font-family:"Courier New"'><span
1931style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
1932style='mso-spacerun:yes'>     </span>Fe:<span
1933style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1934
1935<p class=MsoNormal><span style='font-family:"Courier New"'><span
1936style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1937style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1938</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1939style='mso-spacerun:yes'>   </span>0.575 0.00347<o:p></o:p></span></p>
1940
1941<p class=MsoNormal><span style='font-family:"Courier New"'><span
1942style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1943style='mso-spacerun:yes'>   </span>:<span
1944style='mso-spacerun:yes'>                                 </span>0.008 0.00056<o:p></o:p></span></p>
1945
1946<p class=MsoNormal><span style='font-family:"Courier New"'><span
1947style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
1948style='mso-spacerun:yes'>     </span>Al:<span
1949style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1950
1951<p class=MsoNormal><span style='font-family:"Courier New"'><span
1952style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1953style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1954</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1955style='mso-spacerun:yes'>   </span>0.425 0.00347<o:p></o:p></span></p>
1956
1957<p class=MsoNormal><span style='font-family:"Courier New"'><span
1958style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1959style='mso-spacerun:yes'>   </span>:<span
1960style='mso-spacerun:yes'>                                 </span>0.008 0.00056<o:p></o:p></span></p>
1961
1962<p class=MsoNormal><span style='font-family:"Courier New"'><span
1963style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
1964style='mso-spacerun:yes'>     </span>Al:<span
1965style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1966
1967<p class=MsoNormal><span style='font-family:"Courier New"'><span
1968style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1969style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
1970</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1971style='mso-spacerun:yes'>   </span>0.702-0.00021<o:p></o:p></span></p>
1972
1973<p class=MsoNormal><span style='font-family:"Courier New"'><span
1974style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1975style='mso-spacerun:yes'>   </span>:<span
1976style='mso-spacerun:yes'>                                 </span>0.007 0.00069<o:p></o:p></span></p>
1977
1978<p class=MsoNormal><span style='font-family:"Courier New"'><span
1979style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
1980style='mso-spacerun:yes'>     </span>Fe:<span
1981style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1982
1983<p class=MsoNormal><span style='font-family:"Courier New"'><span
1984style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1985style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
1986</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1987style='mso-spacerun:yes'>   </span>0.298-0.00021<o:p></o:p></span></p>
1988
1989<p class=MsoNormal><span style='font-family:"Courier New"'><span
1990style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1991style='mso-spacerun:yes'>   </span>:<span
1992style='mso-spacerun:yes'>                            </span><span
1993style='mso-spacerun:yes'>     </span>0.007 0.00069<o:p></o:p></span></p>
1994
1995<p class=MsoNormal><span style='font-family:"Courier New"'><span
1996style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
1997style='mso-spacerun:yes'>      </span>O:<span
1998style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1999
2000<p class=MsoNormal><span style='font-family:"Courier New"'><span
2001style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2002style='mso-spacerun:yes'>  </span>-0.02940<span style='mso-spacerun:yes'>  
2003</span>0.05391<span style='mso-spacerun:yes'>   </span>0.15061<span
2004style='mso-spacerun:yes'>   </span>1.000 0.00496<o:p></o:p></span></p>
2005
2006<p class=MsoNormal><span style='font-family:"Courier New"'><span
2007style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2008style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2009</span>0.00005<span style='mso-spacerun:yes'>   </span>0.00006<span
2010style='mso-spacerun:yes'>   </span>0.00006<span
2011style='mso-spacerun:yes'>         </span>0.00025<o:p></o:p></span></p>
2012
2013<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
2014
2015<p class=MsoNormal><span style='font-family:"Courier New"'>Sample
2016Parameters:<span
2017style='mso-spacerun:yes'>                                                     
2018</span><span style='mso-spacerun:yes'>        </span><o:p></o:p></span></p>
2019
2020<p class=MsoNormal><span style='font-family:"Courier New"'><span
2021style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2022style='mso-spacerun:yes'>         </span>Scale<span
2023style='mso-spacerun:yes'>    </span>Absorption<span
2024style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2025style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><span
2026style='mso-spacerun:yes'>                 </span><o:p></o:p></span></p>
2027
2028<p class=MsoNormal><span style='font-family:"Courier New"'><span
2029style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2030style='mso-spacerun:yes'>      </span>609.7746<span
2031style='mso-spacerun:yes'>        </span>0.0000<span
2032style='mso-spacerun:yes'>     </span>1759.4498<span
2033style='mso-spacerun:yes'>    </span>-2244.2982<span
2034style='mso-spacerun:yes'>                 </span><o:p></o:p></span></p>
2035
2036<p class=MsoNormal><span style='font-family:"Courier New"'><span
2037style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2038style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2039</span>3.2463<span style='mso-spacerun:yes'>                    
2040</span>50.3991<span style='mso-spacerun:yes'>      </span>110.1830<span
2041style='mso-spacerun:yes'>                 </span><o:p></o:p></span></p>
2042
2043<p class=MsoNormal><span style='font-family:"Courier New"'><span
2044style='mso-spacerun:yes'> </span><span
2045style='mso-spacerun:yes'>                                                                               
2046</span><o:p></o:p></span></p>
2047
2048<p class=MsoNormal><span style='font-family:"Courier New"'><span
2049style='mso-spacerun:yes'> </span>Instrument Parameters:<span
2050style='mso-spacerun:yes'>                                                         
2051</span><o:p></o:p></span></p>
2052
2053<p class=MsoNormal><span style='font-family:"Courier New"'><span
2054style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2055style='mso-spacerun:yes'>         </span>Lam<span
2056style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
2057</span><span class=SpellE>Polariz</span>.<span
2058style='mso-spacerun:yes'>           </span>U<span
2059style='mso-spacerun:yes'>           </span>V<span
2060style='mso-spacerun:yes'>           </span>W <o:p></o:p></span></p>
2061
2062<p class=MsoNormal><span style='font-family:"Courier New"'><span
2063style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2064style='mso-spacerun:yes'>   </span><span
2065style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'>  
2066</span>-0.084918<span style='mso-spacerun:yes'>    </span>0.000000<span
2067style='mso-spacerun:yes'>  </span>266.108676 -655.916341<span
2068style='mso-spacerun:yes'>  </span>585.853296 <o:p></o:p></span></p>
2069
2070<p class=MsoNormal><span style='font-family:"Courier New"'><span
2071style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2072style='mso-spacerun:yes'>   </span>:<span
2073style='mso-spacerun:yes'>                </span>0.005611<span
2074style='mso-spacerun:yes'>                </span>3.981181<span
2075style='mso-spacerun:yes'>    </span>9.537597<span style='mso-spacerun:yes'>   
2076</span>5.489050 <o:p></o:p></span></p>
2077
2078<p class=MsoNormal>A useful display to examine is given by selecting <b
2079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2080mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2081minor-latin'>Covariance</span></b> in the GSAS-II data tree</p>
2082
2083<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2084 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2085 height:450pt;visibility:visible;mso-wrap-style:square'>
2086 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2087</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2088src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
2089style='font-family:"Courier New"'><o:p></o:p></span></p>
2090
2091<p class=MsoNormal>This is a graphical rendering of the variance covariance
2092matrix from the last refinement. This matrix is symmetric about the diagonal;
2093moving your cursor about it will display parameter names, values and <span
2094class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2095parameters off the diagonal. Intense red or green indicates high covariance
2096(green for + and red for -) and yellow is for close to zero covariance. High <span
2097class=SpellE>covariances</span> naturally occur for profile coefficients and
2098for background parameters. You can change the color scheme, the default is <span
2099class=SpellE>RdYlGn</span>. If during the course of one of your refinements you
2100see white bands in this display: that is the signature of some singularities in
2101your refinement. The offending parameter(s) should not be refined
2102independently; perhaps a constraint/equivalence is needed.</p>
2103
2104</div>
2105
2106</body>
2107
2108</html>
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