source: trunk/help/Neutron CW Powder Data.htm @ 895

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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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971
972<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
973
974<div class=WordSection1>
975
976<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
977class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
978style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
979
980<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
981iron/aluminum garnet using constant wavelength neutron data. The structure is
982cubic with four different atomic sites two of which are occupied by both iron
983and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
984Grenoble, France using 1.909Å wavelength neutrons.</p>
985
986<p class=MsoNormal>If you have not done so already, <a
987href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
988
989<h2>Step 1: read in the data file</h2>
990
991<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
992style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
993style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
994the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
996Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b>
997menu item to read the data file into GSAS-II. This read option is set to read
998any of the powder data formats (except neutron TOF time map files) defined for
999GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items
1000will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1001style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1002mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1003minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
1004style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1005mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1006Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
1007in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1008style='mso-spacerun:yes'>  </span>Change the file directory to <b
1009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1011Calibri;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span
1012style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1013mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1014minor-latin'> to find the file; you will need to change the file type to <b
1015style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1016file.</span></p>
1017
1018<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1019style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1020style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1021the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1022style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1023mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1024minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri","sans-serif";
1025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1026Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog
1027and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1028mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1029Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1030Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1031style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1032mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1033minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1034style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1035mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;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-font-family:
1039Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
1040proceed.</p>
1041
1042<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1043style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1044style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1045the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1046mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1047Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
1048parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1049normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1050minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1051mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1052
1053<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1054style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1055mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1056minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1057the plot window will show the powder pattern</p>
1058
1059<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1060 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
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1068  <v:f eqn="prod @3 21600 pixelWidth"/>
1069  <v:f eqn="prod @3 21600 pixelHeight"/>
1070  <v:f eqn="sum @0 0 1"/>
1071  <v:f eqn="prod @6 1 2"/>
1072  <v:f eqn="prod @7 21600 pixelWidth"/>
1073  <v:f eqn="sum @8 21600 0"/>
1074  <v:f eqn="prod @7 21600 pixelHeight"/>
1075  <v:f eqn="sum @10 21600 0"/>
1076 </v:formulas>
1077 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1078 <o:lock v:ext="edit" aspectratio="t"/>
1079</v:shapetype><v:shape id="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
1080 height:450pt;visibility:visible;mso-wrap-style:square'>
1081 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1082</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1083src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="_x0000_i1045"><![endif]></span></p>
1084
1085<h2>Step 2: Create the phase</h2>
1086
1087<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1088style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1089style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1090the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1091mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1092Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to
1093begin creation of the new phase for this garnet; enter a phase name in the
1094dialog box, we assume ‘<b style='mso-bidi-font-weight:normal'><span
1095style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1096mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1097minor-latin'>garnet</span></b>’.</p>
1098
1099<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1100style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1101style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1102the bottom of the <b style='mso-bidi-font-weight:normal'><span
1103style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1104mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1105minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span
1106style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1107mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1108minor-latin'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1109normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1110minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1111mso-bidi-theme-font:minor-latin'>+</span></b>’ box to expand it. Then click on <b
1112style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1113mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1114Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b
1115style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1116mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1117Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b>
1118window will appear and the <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1119 id="_x0000_i1044" type="#_x0000_t75" style='width:622.5pt;height:323.25pt;
1120 visibility:visible;mso-wrap-style:square'>
1121 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1122</v:shape><![endif]--><![if !vml]><img border=0 width=830 height=431
1123src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="_x0000_i1044"><![endif]></span><b
1124style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1125mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1126Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab is visible.</p>
1127
1128<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1129style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1130style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1131<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1132mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1133Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set
1134to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1136Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”; other options
1137will become valid in the future. Enter the space group ‘<b style='mso-bidi-font-weight:
1138normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1139minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1140mso-bidi-theme-font:minor-latin'>I a 3 d</span></b>’ (spaces between axial
1141fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1142style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1143mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1144minor-latin'>Enter</span></b>, the space group information window will appear</p>
1145
1146<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1147 id="Picture_x0020_3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:333.75pt;
1148 height:355.5pt;visibility:visible;mso-wrap-style:square'>
1149 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1150</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474
1151src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1152
1153<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1154style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1155mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1156minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span
1157style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1158mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1159minor-latin'>General</span></b> tab display will change (principally changes in
1160lattice parameter display).</p>
1161
1162<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1163style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1164style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1165the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1166style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1167mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1168minor-latin'>12.19</span></b>) in the appropriate field and press <b
1169style='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-font-family:
1171Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will
1172change again to show the cell volume.</p>
1173
1174<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1175style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1176style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1177on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1178mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1179Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b
1180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1182Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window
1183and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1184"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1185minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add
1186powder histograms</span></b> in the menu for this window. A <b
1187style='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-font-family:
1189Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
1190with only one choice <b style='mso-bidi-font-weight:normal'><span
1191style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1192mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1193minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1194Select it and press <b style='mso-bidi-font-weight:normal'><span
1195style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1196mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1197minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1198style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1199mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1200minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight:
1201normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1202minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1203mso-bidi-theme-font:minor-latin'>Show PWDR <span class=SpellE>garnet.raw</span>:
1204BANK 1</span></b> check box; the window will change again</p>
1205
1206<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1207 id="Picture_x0020_24" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:480pt;
1208 height:370.5pt;visibility:visible;mso-wrap-style:square'>
1209 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1210</v:shape><![endif]--><![if !vml]><img border=0 width=640 height=494
1211src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1212
1213<p class=MsoListParagraphCxSpLast>I’ve pulled down the bottom of the window to
1214show the whole thing. This window is the home of parameters that are both phase
1215and data set dependent. These include phase fraction, crystallite size, <span
1216class=SpellE>mustrain</span> &amp; preferred orientation. None of these are
1217needed for this refinement so you can unclick the <b style='mso-bidi-font-weight:
1218normal'>Show</b> check box.</p>
1219
1220<h2><span class=GramE>Step 3.</span> Insert the atoms</h2>
1221
1222<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1223style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1224mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1225minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for
1226the garnet structure. The 6 sets of atom coordinates are:</p>
1227
1228<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1229 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1230 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1231 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1232  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1233  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1234  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1235  mso-add-space:auto;text-align:center'>TYPE</p>
1236  </td>
1237  <td width=120 valign=top style='width:1.25in;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=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1241  mso-add-space:auto;text-align:center'>X</p>
1242  </td>
1243  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1244  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1245  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1246  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1247  mso-add-space:auto;text-align:center'>Y</p>
1248  </td>
1249  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1250  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1251  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1252  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1253  mso-add-space:auto;text-align:center'>Z</p>
1254  </td>
1255 </tr>
1256 <tr style='mso-yfti-irow:1'>
1257  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1258  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1259  padding:0in 5.4pt 0in 5.4pt'>
1260  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1261  mso-add-space:auto;text-align:center'>Y</p>
1262  </td>
1263  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1264  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1265  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1266  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1267  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1268  mso-add-space:auto;text-align:center'>0.12500</p>
1269  </td>
1270  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1271  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1272  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1273  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1274  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1275  mso-add-space:auto;text-align:center'>0. 00000</p>
1276  </td>
1277  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1278  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1279  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1280  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1281  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1282  mso-add-space:auto;text-align:center'>0. 25000</p>
1283  </td>
1284 </tr>
1285 <tr style='mso-yfti-irow:2'>
1286  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1287  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1288  padding:0in 5.4pt 0in 5.4pt'>
1289  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1290  mso-add-space:auto;text-align:center'>FE</p>
1291  </td>
1292  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1293  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1294  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1295  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1296  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1297  mso-add-space:auto;text-align:center'>0.00000</p>
1298  </td>
1299  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1300  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1301  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1302  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1303  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1304  mso-add-space:auto;text-align:center'>0.00000</p>
1305  </td>
1306  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1307  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1308  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1309  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1310  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1311  mso-add-space:auto;text-align:center'>0.00000</p>
1312  </td>
1313 </tr>
1314 <tr style='mso-yfti-irow:3'>
1315  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1316  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1317  padding:0in 5.4pt 0in 5.4pt'>
1318  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1319  mso-add-space:auto;text-align:center'>AL</p>
1320  </td>
1321  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1322  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1323  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1324  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1325  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1326  mso-add-space:auto;text-align:center'>0.00000</p>
1327  </td>
1328  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1329  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1330  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1331  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1332  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1333  mso-add-space:auto;text-align:center'>0.00000</p>
1334  </td>
1335  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1336  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1337  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1338  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1339  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1340  mso-add-space:auto;text-align:center'>0.00000</p>
1341  </td>
1342 </tr>
1343 <tr style='mso-yfti-irow:4'>
1344  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1345  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1346  padding:0in 5.4pt 0in 5.4pt'>
1347  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1348  mso-add-space:auto;text-align:center'>AL</p>
1349  </td>
1350  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1351  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1352  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1353  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1354  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1355  mso-add-space:auto;text-align:center'>0.37500</p>
1356  </td>
1357  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1358  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1359  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1360  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1361  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1362  mso-add-space:auto;text-align:center'>0.00000</p>
1363  </td>
1364  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1365  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1366  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1367  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1368  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1369  mso-add-space:auto;text-align:center'>0.25000</p>
1370  </td>
1371 </tr>
1372 <tr style='mso-yfti-irow:5'>
1373  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1374  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1375  padding:0in 5.4pt 0in 5.4pt'>
1376  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1377  mso-add-space:auto;text-align:center'>FE</p>
1378  </td>
1379  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1380  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1381  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1382  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1383  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1384  mso-add-space:auto;text-align:center'>0.37500</p>
1385  </td>
1386  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1387  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1388  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1389  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1390  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1391  mso-add-space:auto;text-align:center'>0.00000</p>
1392  </td>
1393  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1394  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1395  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1396  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1397  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1398  mso-add-space:auto;text-align:center'>0.25000</p>
1399  </td>
1400 </tr>
1401 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1402  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1403  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1404  padding:0in 5.4pt 0in 5.4pt'>
1405  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1406  mso-add-space:auto;text-align:center'>O</p>
1407  </td>
1408  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1409  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1410  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1411  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1412  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1413  mso-add-space:auto;text-align:center'>-0.03000</p>
1414  </td>
1415  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1416  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1417  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1418  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1419  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1420  mso-add-space:auto;text-align:center'>0.05000</p>
1421  </td>
1422  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1423  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1424  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1425  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1426  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1427  mso-add-space:auto;text-align:center'>0.15000</p>
1428  </td>
1429 </tr>
1430</table>
1431
1432<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1433style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1434mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1435minor-latin'>Edit/Append atom</span></b> in the menu on the <b
1436style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1438Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create
1439the default set of atom places in the table; the table will look like</p>
1440
1441<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1442 id="Picture_x0020_6" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;
1443 height:195pt;visibility:visible;mso-wrap-style:square'>
1444 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1445</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260
1446src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1447
1448<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1449style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1450mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1451Calibri;mso-bidi-theme-font:minor-latin'>H</span></b>” in the <b
1452style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1453mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1454Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic
1455Table will appear</p>
1456
1457<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1458 id="Picture_x0020_7" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:582pt;
1459 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1460 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1461</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278
1462src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1463
1464<p class=MsoNormal>Each element has a small pull down selection for the
1465possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1466normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1467minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1468mso-bidi-theme-font:minor-latin'>Y</span></b>”, the Table will vanish and the <b
1469style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1470mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1471Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b
1472style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1473mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1474Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will
1475change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span
1476style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1477mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1478minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1479style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1480mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1481minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span
1482style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1483mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1484minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1485fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1486the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1487mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1488Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave
1489both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1490style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1491mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1492minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1493normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1494minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1495mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values.
1496Your result should look like</p>
1497
1498<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1499 id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1500 height:225pt;visibility:visible;mso-wrap-style:square'>
1501 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1502</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1503src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_26"><![endif]></span><br
1504clear=all>
1505You can now do your first Rietveld refinement on this problem. To do this, do <b
1506style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1507mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1508Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1509style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1510mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1511Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a
1512file dialog will ask you for a name for this project; you can change the
1513directory if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
1514style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1515mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1516minor-latin'>YAG</span></b>”; the current project will be saved as <span
1517class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1518"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1519minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
1520and the first backup file (<b style='mso-bidi-font-weight:normal'><span
1521style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1522mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1523minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the
1524Rietveld refinement will be performed. By default, only the histogram scale
1525factor (found under <b style='mso-bidi-font-weight:normal'><span
1526style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1527mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1528minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight:
1529normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1530minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1531mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
1532BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1533style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1534mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1535minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are
1536refined. The resulting powder pattern</p>
1537
1538<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1539 id="Picture_x0020_27" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1540 height:450pt;visibility:visible;mso-wrap-style:square'>
1541 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1542</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1543src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1544
1545<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1546class=SpellE>Rwp</span> ~33%) and details can be found in the <span
1547class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1548"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1549minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
1550file. What appears to be in error includes some structural features (I’d first
1551suspect site fractions for the Fe/Al sites) and something about the peak
1552positions (lattice parameter &amp; zero point). We can introduce all these
1553parameters now.</p>
1554
1555<p class=MsoListParagraphCxSpFirst 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'>1.<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-font-family:
1560Calibri;mso-bidi-theme-font:minor-latin'>PWDR garnet.raw:BaNK1/Instrument
1561Parameters</span></b> and check the <b style='mso-bidi-font-weight:normal'><span
1562style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1563mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1564minor-latin'>Refine?</span></b> <span class=GramE>for</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-font-family:
1567Calibri;mso-bidi-theme-font:minor-latin'>Zero.</span></b></p>
1568
1569<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1570style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1571style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1572to <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-font-family:
1574Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b
1575style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1576mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1577Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
1578style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1579mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1580Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p>
1581
1582<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1583style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1584style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1585go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1586mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1587Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main “<b
1588style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1589mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1590Calibri;mso-bidi-theme-font:minor-latin'>Loaded Data</span></b>” list in the <b
1591style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1592mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1593Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will
1594see an empty window with 3 tabs; <span class=GramE><b style='mso-bidi-font-weight:
1595normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1596minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1597mso-bidi-theme-font:minor-latin'>Phase constraints</span></b> is</span> the one
1598you want. Select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1599"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1600minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add
1601equivalence</span></b> from the menu. You will see the following new window</p>
1602
1603<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1604 id="Picture_x0020_11" o:spid="_x0000_i1037" 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/image009.png" o:title=""/>
1607</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1608src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![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-font-family:
1613Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)</span></b> and
1614press <b style='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-font-family:
1616Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will
1617appear</p>
1618
1619<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1620 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt;
1621 height:271.5pt;visibility:visible;mso-wrap-style:square'>
1622 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1623</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
1624src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
1625
1626<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1627style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1629Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and
1630press <b style='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-font-family:
1632Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the
1633first equivalence you need between the Fe and Al atoms that occupy the atom
1634site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b
1635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1637Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
1638
1639<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1640 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt;
1641 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1642 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1643</v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250
1644src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1645
1646<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <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-font-family:
1649Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b
1650style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1652Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to
1653make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p>
1654
1655<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1656style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1657style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1658select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1659mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1660Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from
1661the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1662mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1663Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A
1664now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
1665style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1666mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1667minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1668OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1669normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1670minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1671mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b>
1672and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1674Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b
1675style='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-font-family:
1677Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> – you
1678may have to scroll down the list to see this – and <b style='mso-bidi-font-weight:
1679normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1680minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1681mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the
1682<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1684Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should
1685look like</p>
1686
1687<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1688 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;
1689 height:187.5pt;visibility:visible;mso-wrap-style:square'>
1690 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1691</v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250
1692src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1693
1694<p class=MsoListParagraphCxSpMiddle>This process set the
1695equivalences/constraints for the two Fe/Al sites in the garnet so that refinement
1696of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1697style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1698mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1699minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1700normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1701minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1702mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II
1703constraints will correct the site fractions and <span class=SpellE>Uiso</span>
1704values so that they conform to the constraints as written. You need not be
1705concerned about their starting values beforehand. Also note the way each
1706parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span
1707style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1708mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1709minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b
1710style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1711mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1712Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b
1713style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1714mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1715Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
1716style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1717mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1718Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name
1719and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1720style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1721mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1722minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p>
1723
1724<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1725style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1726style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1727to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1728mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1729Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b
1730style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1731mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1732Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
1733select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1734"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1735minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1736tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1737style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1738mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1739minor-latin'>frac</span></b></span> values are unchanged from what you
1740originally entered. Don’t <span class=GramE>worry,</span> they will be
1741corrected in the next refinement. We now have to set the refinement of <span
1742class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1743"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1744minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
1745for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span>
1746we will show you one method now. Select row <b style='mso-bidi-font-weight:
1747normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1748minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1749mso-bidi-theme-font:minor-latin'>1</span></b> for <span class=GramE>Fe(</span>2)
1750and then holding the Ctrl key down select rows <b style='mso-bidi-font-weight:
1751normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1752minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1753mso-bidi-theme-font:minor-latin'>2-4</span></b>; they will appear all gray.
1754Next select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1755"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1756minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set
1757atom refinement flags</span></b> from the <b style='mso-bidi-font-weight:normal'><span
1758style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1759mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1760minor-latin'>Atoms</span></b> menu; a new window will appear</p>
1761
1762<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1763 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt;
1764 height:252pt;visibility:visible;mso-wrap-style:square'>
1765 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
1766</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1767src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1768style='mso-spacerun:yes'> </span></p>
1769
1770<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
1771normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1772minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1773mso-bidi-theme-font:minor-latin'>F – site fraction</span></b>. You could select
1774all <span class=GramE>three,</span> GSAS-II would refine <span class=SpellE><b
1775style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1776mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1777Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
1778class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1779"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1780minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
1781but not the coordinates as they are fixed as special positions in this case.
1782The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1783mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1784Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b
1785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1787Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each
1788of these atoms.</p>
1789
1790<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1791 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1792 height:225pt;visibility:visible;mso-wrap-style:square'>
1793 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
1794</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1795src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span
1796style='mso-spacerun:yes'> </span></p>
1797
1798<p class=MsoNormal>You are now ready for your second Rietveld refinement;
1799select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1800mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1801Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from the
1802GSAS-II data tree window. There is now a much better fit with <span
1803class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p>
1804
1805<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1806 id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1807 height:450pt;visibility:visible;mso-wrap-style:square'>
1808 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
1809</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1810src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
1811
1812<p class=MsoNormal>There appears to be some differences in peak intensities and
1813an interesting offset at the low end of the pattern. Let us add the remaining
1814atom parameters (<span class=SpellE>Uiso</span> for each and the <span
1815class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
1816normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1817minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1818mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b
1819style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1820mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1821Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
1822
1823<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1824 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1825 height:225pt;visibility:visible;mso-wrap-style:square'>
1826 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
1827</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1828src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1829
1830<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
1831normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1832minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1833mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al
1834atoms now conform to the constraints. For each atom in turn, double click on
1835the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight:
1836normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1837minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1838mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b
1839style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1841Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b
1842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1844Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your
1845list should look like</p>
1846
1847<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1848 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1849 height:225pt;visibility:visible;mso-wrap-style:square'>
1850 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
1851</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1852src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1853
1854<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
1855third Rietveld refinement; select <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-font-family:Calibri;mso-bidi-theme-font:
1858minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p>
1859
1860<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1861 id="Picture_x0020_30" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
1862 height:450pt;visibility:visible;mso-wrap-style:square'>
1863 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
1864</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1865src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1866
1867<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
1868~8%. There is still an apparent peak offset at the ends of the pattern and
1869perhaps some misfit of the peak widths.</p>
1870
1871<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
1872found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1873"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1874minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span
1875class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window.
1876Go there and select their <b style='mso-bidi-font-weight:normal'><span
1877style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1878mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>.
1879Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1880"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1881minor-latin'>Sample Parameters</span></b>.</p>
1882
1883<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1884 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;
1885 height:347.25pt;visibility:visible;mso-wrap-style:square'>
1886 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
1887</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463
1888src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1889
1890<p class=MsoNormal>Notice that the Histogram scale factor is already being
1891refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
1892style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1893mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1894minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight:
1895normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1896minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1897mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values
1898will be in <span style='font-family:Symbol'>m</span>m if the <b
1899style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1900mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1901Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is
1902correct; enter 650 for that value. Now you can do another Rietveld refinement;
1903the fit</p>
1904
1905<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1906 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
1907 height:450pt;visibility:visible;mso-wrap-style:square'>
1908 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
1909</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1910src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1911
1912<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
1913class=SpellE>Rwp</span> = 4.87%. You can look at the <span class=SpellE><b
1914style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1916Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file
1917for all the parameters and their respective <span class=SpellE>esds</span>.
1918I’ve pasted some of my results in below for you to compare.</p>
1919
1920<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
1921calls: <span class=GramE>9<span style='mso-spacerun:yes'>  </span>Number</span>
1922of observations:<span style='mso-spacerun:yes'>  </span>2677<span
1923style='mso-spacerun:yes'>  </span>Number of parameters:<span
1924style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
1925
1926<p class=MsoNormal><span style='font-family:"Courier New"'><span
1927style='mso-spacerun:yes'> </span>Refinement time =<span
1928style='mso-spacerun:yes'>    </span>2.802s,<span style='mso-spacerun:yes'>   
1929</span>0.934s/cycle, for 3 cycles<o:p></o:p></span></p>
1930
1931<p class=MsoNormal><span style='font-family:"Courier New"'><span
1932style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
1933=<span style='mso-spacerun:yes'>    </span>4.87%, chi**2 =<span
1934style='mso-spacerun:yes'>      </span>8893.61, reduced chi**2 =<span
1935style='mso-spacerun:yes'>   </span>3.35<o:p></o:p></span></p>
1936
1937<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
1938
1939<p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<span
1940style='mso-spacerun:yes'>                                         </span><span
1941style='mso-spacerun:yes'>      </span><o:p></o:p></span></p>
1942
1943<p class=MsoNormal><span style='font-family:"Courier New"'><span
1944style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
1945style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1946</span>y<span style='mso-spacerun:yes'>         </span>z<span
1947style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1948style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1949style='mso-spacerun:yes'>   </span><o:p></o:p></span></p>
1950
1951<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
1952
1953<p class=MsoNormal><span style='font-family:"Courier New"'><span
1954style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
1955style='mso-spacerun:yes'>      </span>Y:<span
1956style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1957
1958<p class=MsoNormal><span style='font-family:"Courier New"'><span
1959style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1960style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
1961</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
1962style='mso-spacerun:yes'>   </span>1.000 0.00453<o:p></o:p></span></p>
1963
1964<p class=MsoNormal><span style='font-family:"Courier New"'><span
1965style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1966style='mso-spacerun:yes'>   </span>:<span
1967style='mso-spacerun:yes'>                     </span><span
1968style='mso-spacerun:yes'>                  </span>0.00033<o:p></o:p></span></p>
1969
1970<p class=MsoNormal><span style='font-family:"Courier New"'><span
1971style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
1972style='mso-spacerun:yes'>     </span>Fe:<span
1973style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1974
1975<p class=MsoNormal><span style='font-family:"Courier New"'><span
1976style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1977style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
1978</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1979style='mso-spacerun:yes'>   </span>0.575 0.00347<o:p></o:p></span></p>
1980
1981<p class=MsoNormal><span style='font-family:"Courier New"'><span
1982style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
1983style='mso-spacerun:yes'>   </span>:<span
1984style='mso-spacerun:yes'>                                 </span>0.008 0.00056<o:p></o:p></span></p>
1985
1986<p class=MsoNormal><span style='font-family:"Courier New"'><span
1987style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
1988style='mso-spacerun:yes'>     </span>Al:<span
1989style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
1990
1991<p class=MsoNormal><span style='font-family:"Courier New"'><span
1992style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
1993style='mso-spacerun:yes'>  </span><span
1994style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'>  
1995</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
1996style='mso-spacerun:yes'>   </span>0.425 0.00347<o:p></o:p></span></p>
1997
1998<p class=MsoNormal><span style='font-family:"Courier New"'><span
1999style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2000style='mso-spacerun:yes'>   </span>:<span
2001style='mso-spacerun:yes'>                                 </span>0.008 0.00056<o:p></o:p></span></p>
2002
2003<p class=MsoNormal><span style='font-family:"Courier New"'><span
2004style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2005style='mso-spacerun:yes'>     </span>Al:<span
2006style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
2007
2008<p class=MsoNormal><span style='font-family:"Courier New"'><span
2009style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2010style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2011</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2012style='mso-spacerun:yes'>   </span>0.702-0.00021<o:p></o:p></span></p>
2013
2014<p class=MsoNormal><span style='font-family:"Courier New"'><span
2015style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2016style='mso-spacerun:yes'>   </span>:<span
2017style='mso-spacerun:yes'>                                 </span>0.007 0.00069<o:p></o:p></span></p>
2018
2019<p class=MsoNormal><span style='font-family:"Courier New"'><span
2020style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2021style='mso-spacerun:yes'>     </span>Fe:<span
2022style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
2023
2024<p class=MsoNormal><span style='font-family:"Courier New"'><span
2025style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2026style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2027</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2028style='mso-spacerun:yes'>   </span>0.298-0.00021<o:p></o:p></span></p>
2029
2030<p class=MsoNormal><span style='font-family:"Courier New"'><span
2031style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2032style='mso-spacerun:yes'>   </span>:<span
2033style='mso-spacerun:yes'>                                 </span>0.007 0.00069<o:p></o:p></span></p>
2034
2035<p class=MsoNormal><span style='font-family:"Courier New"'><span
2036style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
2037style='mso-spacerun:yes'>      </span>O:<span
2038style='mso-spacerun:yes'>                                       </span><o:p></o:p></span></p>
2039
2040<p class=MsoNormal><span style='font-family:"Courier New"'><span
2041style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2042style='mso-spacerun:yes'>  </span>-0.02940<span style='mso-spacerun:yes'>  
2043</span>0.05391<span style='mso-spacerun:yes'>   </span>0.15061<span
2044style='mso-spacerun:yes'>   </span>1.000 0.00496<o:p></o:p></span></p>
2045
2046<p class=MsoNormal><span style='font-family:"Courier New"'><span
2047style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2048style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2049</span>0.00005<span style='mso-spacerun:yes'>   </span>0.00006<span
2050style='mso-spacerun:yes'>   </span>0.00006<span
2051style='mso-spacerun:yes'>         </span>0.00025<o:p></o:p></span></p>
2052
2053<p class=MsoNormal><span style='font-family:"Courier New"'>…<o:p></o:p></span></p>
2054
2055<p class=MsoNormal><span style='font-family:"Courier New"'>Sample
2056Parameters:<span
2057style='mso-spacerun:yes'>                                                             
2058</span><o:p></o:p></span></p>
2059
2060<p class=MsoNormal><span style='font-family:"Courier New"'><span
2061style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2062style='mso-spacerun:yes'>         </span>Scale<span
2063style='mso-spacerun:yes'>    </span>Absorption<span
2064style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2065style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><span
2066style='mso-spacerun:yes'>                 </span><o:p></o:p></span></p>
2067
2068<p class=MsoNormal><span style='font-family:"Courier New"'><span
2069style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2070style='mso-spacerun:yes'>      </span>609.7746<span
2071style='mso-spacerun:yes'>        </span>0.0000<span
2072style='mso-spacerun:yes'>     </span>1759.4498<span
2073style='mso-spacerun:yes'>    </span>-2244.2982<span
2074style='mso-spacerun:yes'>                 </span><o:p></o:p></span></p>
2075
2076<p class=MsoNormal><span style='font-family:"Courier New"'><span
2077style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2078style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2079</span>3.2463<span style='mso-spacerun:yes'>                    
2080</span>50.3991<span style='mso-spacerun:yes'>      </span>110.1830<span
2081style='mso-spacerun:yes'>                 </span><o:p></o:p></span></p>
2082
2083<p class=MsoNormal><span style='font-family:"Courier New"'><span
2084style='mso-spacerun:yes'>                                                                                
2085</span><o:p></o:p></span></p>
2086
2087<p class=MsoNormal><span style='font-family:"Courier New"'><span
2088style='mso-spacerun:yes'> </span>Instrument Parameters:<span
2089style='mso-spacerun:yes'>                                                         
2090</span><o:p></o:p></span></p>
2091
2092<p class=MsoNormal><span style='font-family:"Courier New"'><span
2093style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2094style='mso-spacerun:yes'>         </span>Lam<span
2095style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
2096</span><span class=SpellE>Polariz</span>.<span
2097style='mso-spacerun:yes'>           </span>U<span
2098style='mso-spacerun:yes'>           </span>V<span
2099style='mso-spacerun:yes'>           </span>W <o:p></o:p></span></p>
2100
2101<p class=MsoNormal><span style='font-family:"Courier New"'><span
2102style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2103style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>  
2104</span>-0.084918<span style='mso-spacerun:yes'>    </span>0.000000<span
2105style='mso-spacerun:yes'>  </span>266.108676 -655.916341<span
2106style='mso-spacerun:yes'>  </span>585.853296 <o:p></o:p></span></p>
2107
2108<p class=MsoNormal><span style='font-family:"Courier New"'><span
2109style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2110style='mso-spacerun:yes'>   </span>:<span
2111style='mso-spacerun:yes'>                </span>0.005611<span
2112style='mso-spacerun:yes'>                </span>3.981181<span
2113style='mso-spacerun:yes'>    </span>9.537597<span style='mso-spacerun:yes'>   
2114</span>5.489050 <o:p></o:p></span></p>
2115
2116<p class=MsoNormal>A useful display to examine is given by selecting <b
2117style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2118mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2119Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II
2120data tree</p>
2121
2122<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2123 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2124 height:450pt;visibility:visible;mso-wrap-style:square'>
2125 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2126</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2127src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
2128style='font-family:"Courier New"'><o:p></o:p></span></p>
2129
2130<p class=MsoNormal>This is a graphical rendering of the variance-covariance
2131matrix from the last refinement. This matrix is symmetric about the diagonal;
2132moving your cursor about it will display parameter names, values and <span
2133class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2134parameters off the diagonal. Intense red or green indicates high covariance
2135(green for + and red for -) and yellow is for close to zero covariance. High <span
2136class=SpellE>covariances</span> naturally occur for profile coefficients and
2137for background parameters. You can change the color scheme, the default is <span
2138class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2139"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2140minor-latin'>RdYlGn</span></b></span>. If during the course of one of your
2141refinements you see white bands in this display: that is the signature of some
2142singularities in your refinement. The offending parameter(s) should not be
2143refined independently; perhaps a constraint/equivalence is needed.</p>
2144
2145</div>
2146
2147</body>
2148
2149</html>
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