source: trunk/help/Neutron CW Powder Data.htm @ 624

Last change on this file since 624 was 624, checked in by vondreele, 10 years ago

changes to reflect import options & removal of items from data menu

  • Property svn:mime-type set to text/html
File size: 103.6 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;
840        mso-level-tab-stop:none;
841        mso-level-number-position:right;
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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 structure
986is cubic with four different atomic sites two of which are occupied by both
987iron and aluminum. The data was taken on the D1a powder diffractometer at the
988ILL, 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
1002formats (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"
1059 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
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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 will
1153change (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="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
1197 height:342pt;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=457 height=456
1200src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_5"><![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 Show check box.</p>
1207
1208<h2><span class=GramE>Step 3.</span> Insert the atoms</h2>
1209
1210<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1211style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1212mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1213tab; this is where you will insert the atoms for the garnet structure. The 6
1214sets of atom coordinates are:</p>
1215
1216<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1217 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1218 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1219 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1220  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1221  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1222  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1223  mso-add-space:auto;text-align:center'>TYPE</p>
1224  </td>
1225  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1226  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1227  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1228  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1229  mso-add-space:auto;text-align:center'>X</p>
1230  </td>
1231  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1232  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1233  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1234  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1235  mso-add-space:auto;text-align:center'>Y</p>
1236  </td>
1237  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1238  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1239  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1240  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1241  mso-add-space:auto;text-align:center'>Z</p>
1242  </td>
1243 </tr>
1244 <tr style='mso-yfti-irow:1'>
1245  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1246  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1247  padding:0in 5.4pt 0in 5.4pt'>
1248  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1249  mso-add-space:auto;text-align:center'>Y</p>
1250  </td>
1251  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1252  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1253  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1254  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1255  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1256  mso-add-space:auto;text-align:center'>0.12500</p>
1257  </td>
1258  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1259  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1260  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1261  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1262  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1263  mso-add-space:auto;text-align:center'>0. 00000</p>
1264  </td>
1265  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1266  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1267  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1268  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1269  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1270  mso-add-space:auto;text-align:center'>0. 25000</p>
1271  </td>
1272 </tr>
1273 <tr style='mso-yfti-irow:2'>
1274  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1275  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1276  padding:0in 5.4pt 0in 5.4pt'>
1277  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1278  mso-add-space:auto;text-align:center'>FE</p>
1279  </td>
1280  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1281  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1282  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1283  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1284  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1285  mso-add-space:auto;text-align:center'>0.00000</p>
1286  </td>
1287  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1288  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1289  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1290  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1291  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1292  mso-add-space:auto;text-align:center'>0.00000</p>
1293  </td>
1294  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1295  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1296  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1297  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1298  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1299  mso-add-space:auto;text-align:center'>0.00000</p>
1300  </td>
1301 </tr>
1302 <tr style='mso-yfti-irow:3'>
1303  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1304  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1305  padding:0in 5.4pt 0in 5.4pt'>
1306  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1307  mso-add-space:auto;text-align:center'>AL</p>
1308  </td>
1309  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1310  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1311  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1312  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1313  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1314  mso-add-space:auto;text-align:center'>0.00000</p>
1315  </td>
1316  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1317  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1318  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1319  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1320  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1321  mso-add-space:auto;text-align:center'>0.00000</p>
1322  </td>
1323  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1324  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1325  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1326  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1327  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1328  mso-add-space:auto;text-align:center'>0.00000</p>
1329  </td>
1330 </tr>
1331 <tr style='mso-yfti-irow:4'>
1332  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1333  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1334  padding:0in 5.4pt 0in 5.4pt'>
1335  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1336  mso-add-space:auto;text-align:center'>AL</p>
1337  </td>
1338  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1339  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1340  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1341  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1342  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1343  mso-add-space:auto;text-align:center'>0.37500</p>
1344  </td>
1345  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1346  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1347  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1348  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1349  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1350  mso-add-space:auto;text-align:center'>0.00000</p>
1351  </td>
1352  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1353  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1354  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1355  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1356  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1357  mso-add-space:auto;text-align:center'>0.25000</p>
1358  </td>
1359 </tr>
1360 <tr style='mso-yfti-irow:5'>
1361  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1362  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1363  padding:0in 5.4pt 0in 5.4pt'>
1364  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1365  mso-add-space:auto;text-align:center'>FE</p>
1366  </td>
1367  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1368  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1369  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1370  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1371  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1372  mso-add-space:auto;text-align:center'>0.37500</p>
1373  </td>
1374  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1375  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1376  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1377  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1378  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1379  mso-add-space:auto;text-align:center'>0.00000</p>
1380  </td>
1381  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1382  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1383  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1384  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1385  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1386  mso-add-space:auto;text-align:center'>0.25000</p>
1387  </td>
1388 </tr>
1389 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1390  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1391  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1392  padding:0in 5.4pt 0in 5.4pt'>
1393  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1394  mso-add-space:auto;text-align:center'>O</p>
1395  </td>
1396  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1397  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1398  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1399  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1400  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1401  mso-add-space:auto;text-align:center'>-0.03000</p>
1402  </td>
1403  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1404  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1405  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1406  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1407  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1408  mso-add-space:auto;text-align:center'>0.05000</p>
1409  </td>
1410  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1411  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1412  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1413  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1414  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1415  mso-add-space:auto;text-align:center'>0.15000</p>
1416  </td>
1417 </tr>
1418</table>
1419
1420<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1421style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1422mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
1423atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
1424style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1425mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1426tab 6 times to create the default set of atom places in the table; the table
1427will look like</p>
1428
1429<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1430 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
1431 height:195pt;visibility:visible;mso-wrap-style:square'>
1432 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1433</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260
1434src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1435
1436<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1437style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1438mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1439minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
1440style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1441mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1442column; a Periodic Table will appear</p>
1443
1444<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1445 id="Picture_x0020_7" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:582pt;
1446 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1447 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1448</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278
1449src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1450
1451<p class=MsoNormal>Each element has a small pull down selection for the
1452possible valences (usually choose the “zero” one). Select “Y”, the Table will
1453vanish and the Name and Type for that atom will change. Then enter the values
1454for x, y and z; you can use Tab to move to the next one. Do this for each atom
1455in the Atom table. You can leave both <span class=SpellE>frac</span> and <span
1456class=SpellE>Uiso</span> at the default values. Your result should look like</p>
1457
1458<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026"
1459 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
1460 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible;
1461 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
1462 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt;
1463 mso-wrap-distance-bottom:0;mso-position-horizontal:left;
1464 mso-position-horizontal-relative:text;mso-position-vertical:top;
1465 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0;
1466 mso-width-relative:page;mso-height-relative:page'>
1467 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1468 <w:wrap type="square"/>
1469</v:shape><![endif]--><![if !vml]><img width=700 height=300
1470src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12
1471v:shapes="Picture_x0020_9"><![endif]><br clear=all>
1472You can now do your first Rietveld refinement on this problem. To do this, do
1473Calculate/Refine in the GSAS-II data tree menu; a file dialog will ask you for
1474a name for this project; you can change the directory if you wish. We assume
1475the name “YAG”; the current project will be saved as <span class=SpellE>YAG.gpx</span>
1476and the first backup file (YAG.bak0.gpx) will also be created and then the
1477Rietveld refinement will be performed. By default, only the histogram scale
1478factor (found under Sample Parameters for PWDR <span class=SpellE>garnet.raw</span>:
1479BANK1 in the GSAS-II data tree) and 3 background coefficients are refined. The
1480resulting powder pattern</p>
1481
1482<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1483 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1484 height:450pt;visibility:visible;mso-wrap-style:square'>
1485 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1486</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1487src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1488
1489<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1490class=SpellE>Rwp</span> ~33%) and details can be found on the console window.
1491What appears to be in error includes some structural features (I’d first
1492suspect site fractions for the Fe/Al sites) and something about the peak
1493positions (lattice parameter &amp; zero point). We can introduce all these
1494parameters now.</p>
1495
1496<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1497style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1498style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1499to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1501minor-latin'>PWDR garnet.raw:BaNK1/Instrument Parameters</span></b> and check
1502the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1503mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1504minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b
1505style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1506mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1507minor-latin'>Zero.</span></b></p>
1508
1509<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1510style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1511style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1512to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1513mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1514minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
1515normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1516minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
1517unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1518style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1519mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1520tab.</p>
1521
1522<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1523style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1524style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1525go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1527minor-latin'>Constraints</span></b> in the main “<b style='mso-bidi-font-weight:
1528normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1529minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Loaded
1530Data</span></b>” list in the <b style='mso-bidi-font-weight:normal'><span
1531style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1532mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1533tree</span></b>. You will see an empty window with 3 tabs; <span class=GramE><b
1534style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1535mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1536minor-latin'>Phase constraints</span></b> is</span> the one you want. Select <b
1537style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1538mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1539minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the
1540following new window</p>
1541
1542<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1543 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt;
1544 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1545 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1546</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1547src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1548
1549<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1550style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1551mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1552minor-latin'>0::AUiso:1 for Fe(2)</span></b> and press <b style='mso-bidi-font-weight:
1553normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1554minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1555a new window will appear</p>
1556
1557<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1558 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt;
1559 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1560 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1561</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1562src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1563
1564<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1565style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1566mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1567minor-latin'>0::AUiso:2 for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1568normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1569minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1570That will form the first equivalence you need between the Fe and Al atoms that
1571occupy the atom site at 0<span class=GramE>,0,0</span> in the cell. This shows
1572up in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1574minor-latin'>Constraints</span></b> window.</p>
1575
1576<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1577 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt;
1578 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1579 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1580</v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250
1581src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1582
1583<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1584style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1585mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1586minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b style='mso-bidi-font-weight:
1587normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1588minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::AUiso:4
1589for Fe(5)</span></b> to make that pair of atoms have the same <span
1590class=SpellE>Uiso</span>.</p>
1591
1592<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1593style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1594style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1595select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1596mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1597minor-latin'>Edit/Add constraint</span></b> from the <b style='mso-bidi-font-weight:
1598normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1599minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
1600Constraints</span></b> tab. A now familiar window will appear; select <b
1601style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1603minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1604OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1605normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1606minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
1607class=GramE>:Afrac:2</span> for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
1608normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1609minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1610Do the same thing for <b style='mso-bidi-font-weight:normal'><span
1611style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1612mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:3
1613for Al(4)</span></b> – you may have to scroll down the list to see this – and <b
1614style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1615mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1616minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the <b
1617style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1618mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1619minor-latin'>Constraints</span></b> window should look like</p>
1620
1621<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1622 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;
1623 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1624 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1625</v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250
1626src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1627
1628<p class=MsoListParagraphCxSpMiddle>This process set the
1629equivalences/constraints for the two Fe/Al sites in the garnet so that
1630refinement of <span class=SpellE>frac</span> and <span class=SpellE>Uiso</span>
1631will succeed. GSAS-II constraints will correct the site fractions and <span
1632class=SpellE>Uiso</span> values so that they conform to the constraints as
1633written. You need not be concerned about their starting values beforehand. Also
1634note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
1635normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1636minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
1637class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight:
1638normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1639minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p</span></b>
1640is a phase number, <b style='mso-bidi-font-weight:normal'><span
1641style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1642mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
1643is a histogram number, <b style='mso-bidi-font-weight:normal'><span
1644style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1645mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
1646is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
1647normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1648minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
1649is an optional number (e.g. an atom number).</p>
1650
1651<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1652style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1653style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1654to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1656minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
1657normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1658minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1659data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1660style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1661mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1662tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1663style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1664mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1665values are unchanged from what you originally entered. Don’t <span class=GramE>worry,</span>
1666they will be corrected in the next refinement. We now have to set the
1667refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1668style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1669mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1670for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> we
1671will show you one method now. Select row <b style='mso-bidi-font-weight:normal'><span
1672style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1673mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
1674for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select
1675rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1677minor-latin'>2-4</span></b>; they will appear all gray. Next select <b
1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1680minor-latin'>Edit/Set atom refinement flags</span></b> from the <b
1681style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1683minor-latin'>Atoms</span></b> menu; a new window will appear</p>
1684
1685<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1686 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt;
1687 height:252pt;visibility:visible;mso-wrap-style:square'>
1688 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
1689</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1690src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1691style='mso-spacerun:yes'> </span></p>
1692
1693<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1694normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1695minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
1696– site fraction</span></b>. You could select all <span class=GramE>three,</span>
1697GSAS-II would refine <span class=SpellE>frac</span> &amp; <span class=SpellE>Uiso</span>
1698but not the coordinates as they are fixed as special positions in this case.
1699The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1701minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
1702normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1703minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
1704in the refine column each of these atoms.</p>
1705
1706<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1707 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1708 height:225pt;visibility:visible;mso-wrap-style:square'>
1709 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
1710</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1711src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span
1712style='mso-spacerun:yes'> </span></p>
1713
1714<p class=MsoNormal>You are now ready for your second Rietveld refinement;
1715select Calculate/Refine from the GSAS-II data tree window. There is now a much
1716better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that
1717looks like</p>
1718
1719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1720 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1721 height:450pt;visibility:visible;mso-wrap-style:square'>
1722 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
1723</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1724src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1725
1726<p class=MsoNormal>There appears to be some differences in peak intensities and
1727an interesting offset at the low end of the pattern. Let us add the remaining
1728atom parameters (<span class=SpellE>Uiso</span> for each and the <span
1729class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
1730normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1731minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
1732and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1733"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1734minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
1735
1736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1737 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1738 height:225pt;visibility:visible;mso-wrap-style:square'>
1739 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
1740</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1741src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1742
1743<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
1744normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1745minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1746values for the Fe/Al atoms now conform to the constraints. For each atom in
1747turn, double click on the refine box. A pull down list will appear, select <b
1748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1750minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
1751style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
1753for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
1754style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1755mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1756for the O atom. Your list should look like</p>
1757
1758<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1759 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1760 height:225pt;visibility:visible;mso-wrap-style:square'>
1761 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
1762</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1763src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1764
1765<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
1766third Rietveld refinement; select Calculate/Refine. The resulting fit is</p>
1767
1768<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1769 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1770 height:450pt;visibility:visible;mso-wrap-style:square'>
1771 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
1772</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1773src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1774
1775<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
1776~8%. There is still an apparent peak offset at the ends of the pattern and
1777perhaps some misfit of the peak widths.</p>
1778
1779<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
1780found in the PWDR <span class=SpellE>garnet.raw</span>: BANK1/Instrument
1781Parameters window. Go there and select their Refine? <span class=GramE>flags</span>.
1782Next go to Sample Parameters.</p>
1783
1784<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1785 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;
1786 height:347.25pt;visibility:visible;mso-wrap-style:square'>
1787 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
1788</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463
1789src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1790
1791<p class=MsoNormal>Notice that the Histogram scale factor is already being
1792refined. Now you will want to refine both Sample X displacement and Sample Y
1793displacement. The values will be in <span style='font-family:Symbol'>m</span>m
1794if the Goniometer radius is correct; enter 700 for that value. Now you can do
1795another Rietveld refinement; the fit</p>
1796
1797<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1798 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
1799 height:450pt;visibility:visible;mso-wrap-style:square'>
1800 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
1801</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1802src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1803
1804<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
1805class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the
1806parameters and their respective <span class=SpellE>esds</span>. I’ve passed
1807some of my results in below for you to compare.</p>
1808
1809<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
1810calls: <span class=GramE>7<span style='mso-spacerun:yes'>  </span>Number</span>
1811of observations:<span style='mso-spacerun:yes'>  </span>2677<span
1812style='mso-spacerun:yes'>  </span>Number of parameters:<span
1813style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
1814
1815<p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time
1816=<span style='mso-spacerun:yes'>    </span>2.704s,<span
1817style='mso-spacerun:yes'>    </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>
1818
1819<p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family:
1820"Courier New"'>wRp</span></span></span><span style='font-family:"Courier New"'>
1821=<span style='mso-spacerun:yes'>    </span>4.78%, chi**2 =<span
1822style='mso-spacerun:yes'>      </span>8544.01, reduced chi**2 =<span
1823style='mso-spacerun:yes'>   </span>3.22<o:p></o:p></span></p>
1824
1825<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
1826
1827<p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<o:p></o:p></span></p>
1828
1829<p class=MsoNormal><span style='font-family:"Courier New"'><span
1830style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
1831style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1832</span>y<span style='mso-spacerun:yes'>         </span>z<span
1833style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1834style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span><span
1835class=SpellE>Uiso</span><o:p></o:p></span></p>
1836
1837<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
1838
1839<p class=MsoNormal><span style='font-family:"Courier New"'><span
1840style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
1841style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
1842
1843<p class=MsoNormal><span style='font-family:"Courier New"'><span
1844style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1845style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
1846</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1847style='mso-spacerun:yes'>   </span>1.000 0.00532<o:p></o:p></span></p>
1848
1849<p class=MsoNormal><span style='font-family:"Courier New"'><span
1850style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1851style='mso-spacerun:yes'>   </span>:<span
1852style='mso-spacerun:yes'>                                       </span>0.00032<o:p></o:p></span></p>
1853
1854<p class=MsoNormal><span style='font-family:"Courier New"'><span
1855style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
1856style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
1857
1858<p class=MsoNormal><span style='font-family:"Courier New"'><span
1859style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1860style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1861</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1862style='mso-spacerun:yes'>   </span>0.574 0.00421<o:p></o:p></span></p>
1863
1864<p class=MsoNormal><span style='font-family:"Courier New"'><span
1865style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1866style='mso-spacerun:yes'>   </span>:<span
1867style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
1868
1869<p class=MsoNormal><span style='font-family:"Courier New"'><span
1870style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
1871style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
1872
1873<p class=MsoNormal><span style='font-family:"Courier New"'><span
1874style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1875style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1876</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1877style='mso-spacerun:yes'>   </span>0.426 0.00421<o:p></o:p></span></p>
1878
1879<p class=MsoNormal><span style='font-family:"Courier New"'><span
1880style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1881style='mso-spacerun:yes'>   </span>:<span
1882style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
1883
1884<p class=MsoNormal><span style='font-family:"Courier New"'><span
1885style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
1886style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
1887
1888<p class=MsoNormal><span style='font-family:"Courier New"'><span
1889style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1890style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
1891</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1892style='mso-spacerun:yes'>   </span>0.702 0.00072<o:p></o:p></span></p>
1893
1894<p class=MsoNormal><span style='font-family:"Courier New"'><span
1895style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1896style='mso-spacerun:yes'>   </span>:<span
1897style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
1898
1899<p class=MsoNormal><span style='font-family:"Courier New"'><span
1900style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
1901style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
1902
1903<p class=MsoNormal><span style='font-family:"Courier New"'><span
1904style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1905style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
1906</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1907style='mso-spacerun:yes'>   </span>0.298 0.00072<o:p></o:p></span></p>
1908
1909<p class=MsoNormal><span style='font-family:"Courier New"'><span
1910style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1911style='mso-spacerun:yes'>   </span>:<span
1912style='mso-spacerun:yes'>                                 </span>0.007 0.00068<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>O(</span>6)<span
1916style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
1917
1918<p class=MsoNormal><span style='font-family:"Courier New"'><span
1919style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1920style='mso-spacerun:yes'>  </span>-0.02938<span style='mso-spacerun:yes'>  
1921</span>0.05390<span style='mso-spacerun:yes'>   </span>0.15065<span
1922style='mso-spacerun:yes'>   </span>1.000 0.00595<o:p></o:p></span></p>
1923
1924<p class=MsoNormal><span style='font-family:"Courier New"'><span
1925style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1926style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span>:<span
1927style='mso-spacerun:yes'>   </span>0.00005<span style='mso-spacerun:yes'>  
1928</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
1929style='mso-spacerun:yes'>         </span>0.00024<o:p></o:p></span></p>
1930
1931<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
1932
1933<p class=MsoNormal><span style='font-family:"Courier New"'>Sample Parameters:<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>names :</span><span
1937style='mso-spacerun:yes'>         </span>Scale<span
1938style='mso-spacerun:yes'>    </span>Absorption<span
1939style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
1940style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
1941
1942<p class=MsoNormal><span style='font-family:"Courier New"'><span
1943style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1944style='mso-spacerun:yes'>      </span>609.0600<span
1945style='mso-spacerun:yes'>        </span>0.0000<span
1946style='mso-spacerun:yes'>      </span>459.5009<span
1947style='mso-spacerun:yes'>    </span>-4053.6717<o:p></o:p></span></p>
1948
1949<p class=MsoNormal><span style='font-family:"Courier New"'><span
1950style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1951style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
1952</span>3.1816<span style='mso-spacerun:yes'>                    
1953</span>52.8438<span style='mso-spacerun:yes'>      </span>116.3967<o:p></o:p></span></p>
1954
1955<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
1956
1957<p class=MsoNormal><span style='font-family:"Courier New"'><span
1958style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
1959
1960<p class=MsoNormal><span style='font-family:"Courier New"'><span
1961style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
1962style='mso-spacerun:yes'>         </span>Lam<span
1963style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
1964</span><span class=SpellE>Polariz</span>.<span
1965style='mso-spacerun:yes'>           </span>U<span
1966style='mso-spacerun:yes'>           </span>V<span
1967style='mso-spacerun:yes'>           </span>W<o:p></o:p></span></p>
1968
1969<p class=MsoNormal><span style='font-family:"Courier New"'><span
1970style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
1971style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>  
1972</span>-0.199110<span style='mso-spacerun:yes'>    </span>0.000000<span
1973style='mso-spacerun:yes'>  </span>283.626148 -677.650574<span
1974style='mso-spacerun:yes'>  </span>606.542065<o:p></o:p></span></p>
1975
1976<p class=MsoNormal><span style='font-family:"Courier New"'><span
1977style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1978style='mso-spacerun:yes'>   </span>:<span
1979style='mso-spacerun:yes'>                </span>0.005497<span
1980style='mso-spacerun:yes'>                </span>3.956233<span
1981style='mso-spacerun:yes'>    </span>9.461548<span style='mso-spacerun:yes'>   
1982</span>5.438615<o:p></o:p></span></p>
1983
1984<p class=MsoNormal>A useful display to examine is given by selecting Covariance
1985in the GSAS-II data tree</p>
1986
1987<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1988 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
1989 height:450pt;visibility:visible;mso-wrap-style:square'>
1990 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
1991</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1992src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
1993style='font-family:"Courier New"'><o:p></o:p></span></p>
1994
1995<p class=MsoNormal>This is a graphical rendering of the variance covariance
1996matrix from the last refinement. This matrix is symmetric about the diagonal;
1997moving your cursor about it will display parameter names, values and <span
1998class=SpellE>esds</span> on the diagonal and the covariance between a pair of
1999parameters off the diagonal. Intense red or green indicates high covariance
2000(green for + and red for -) and yellow is for close to zero covariance. High <span
2001class=SpellE>covariances</span> naturally occur for profile coefficients and
2002for background parameters. You can change the color scheme, the default is <span
2003class=SpellE>RdYlGn</span>. If during the course of one of your refinements you
2004see white bands in this display: that is the signature of some singularities in
2005your refinement. The offending parameter(s) should not be refined
2006independently; perhaps a constraint/equivalence is needed.</p>
2007
2008</div>
2009
2010</body>
2011
2012</html>
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