source: Tutorials/CWNeutron/Neutron CW Powder Data.htm @ 1741

Last change on this file since 1741 was 1736, checked in by vondreele, 8 years ago

revised CW Neutron exercise
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412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
417  <w:LsdException Locked="false" Priority="34" QFormat="true"
418   Name="List Paragraph"/>
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420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
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424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
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784a:link, span.MsoHyperlink
785        {mso-style-noshow:yes;
786        mso-style-priority:99;
787        color:blue;
788        text-decoration:underline;
789        text-underline:single;}
790a:visited, span.MsoHyperlinkFollowed
791        {mso-style-noshow:yes;
792        mso-style-priority:99;
793        color:purple;
794        text-decoration:underline;
795        text-underline:single;}
796p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
797        {mso-style-noshow:yes;
798        mso-style-priority:99;
799        mso-style-link:"Document Map Char";
800        margin:0in;
801        margin-bottom:.0001pt;
802        mso-pagination:widow-orphan;
803        font-size:8.0pt;
804        font-family:"Tahoma",sans-serif;
805        mso-fareast-font-family:"Times New Roman";
806        mso-fareast-theme-font:minor-fareast;}
807p
808        {mso-style-noshow:yes;
809        mso-style-priority:99;
810        mso-margin-top-alt:auto;
811        margin-right:0in;
812        mso-margin-bottom-alt:auto;
813        margin-left:0in;
814        mso-pagination:widow-orphan;
815        font-size:12.0pt;
816        font-family:"Times New Roman",serif;
817        mso-fareast-font-family:"Times New Roman";
818        mso-fareast-theme-font:minor-fareast;}
819pre
820        {mso-style-noshow:yes;
821        mso-style-priority:99;
822        mso-style-link:"HTML Preformatted Char";
823        margin:0in;
824        margin-bottom:.0001pt;
825        mso-pagination:widow-orphan;
826        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;
827        font-size:10.0pt;
828        font-family:"Courier New";
829        mso-fareast-font-family:"Times New Roman";}
830p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
831        {mso-style-noshow:yes;
832        mso-style-priority:99;
833        mso-style-link:"Balloon Text Char";
834        margin:0in;
835        margin-bottom:.0001pt;
836        mso-pagination:widow-orphan;
837        font-size:8.0pt;
838        font-family:"Tahoma",sans-serif;
839        mso-fareast-font-family:"Times New Roman";
840        mso-fareast-theme-font:minor-fareast;}
841span.MsoPlaceholderText
842        {mso-style-noshow:yes;
843        mso-style-priority:99;
844        mso-style-unhide:no;
845        color:gray;}
846p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
847        {mso-style-noshow:yes;
848        mso-style-priority:1;
849        mso-style-unhide:no;
850        mso-style-qformat:yes;
851        mso-style-parent:"";
852        margin:0in;
853        margin-bottom:.0001pt;
854        mso-pagination:widow-orphan;
855        font-size:12.0pt;
856        font-family:"Times New Roman",serif;
857        mso-fareast-font-family:"Times New Roman";
858        mso-fareast-theme-font:minor-fareast;}
859p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
860        {mso-style-noshow:yes;
861        mso-style-priority:34;
862        mso-style-unhide:no;
863        mso-style-qformat:yes;
864        margin-top:0in;
865        margin-right:0in;
866        margin-bottom:0in;
867        margin-left:.5in;
868        margin-bottom:.0001pt;
869        mso-add-space:auto;
870        mso-pagination:widow-orphan;
871        font-size:12.0pt;
872        font-family:"Times New Roman",serif;
873        mso-fareast-font-family:"Times New Roman";
874        mso-fareast-theme-font:minor-fareast;}
875p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
876        {mso-style-noshow:yes;
877        mso-style-priority:34;
878        mso-style-unhide:no;
879        mso-style-qformat:yes;
880        mso-style-type:export-only;
881        margin-top:0in;
882        margin-right:0in;
883        margin-bottom:0in;
884        margin-left:.5in;
885        margin-bottom:.0001pt;
886        mso-add-space:auto;
887        mso-pagination:widow-orphan;
888        font-size:12.0pt;
889        font-family:"Times New Roman",serif;
890        mso-fareast-font-family:"Times New Roman";
891        mso-fareast-theme-font:minor-fareast;}
892p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
893        {mso-style-noshow:yes;
894        mso-style-priority:34;
895        mso-style-unhide:no;
896        mso-style-qformat:yes;
897        mso-style-type:export-only;
898        margin-top:0in;
899        margin-right:0in;
900        margin-bottom:0in;
901        margin-left:.5in;
902        margin-bottom:.0001pt;
903        mso-add-space:auto;
904        mso-pagination:widow-orphan;
905        font-size:12.0pt;
906        font-family:"Times New Roman",serif;
907        mso-fareast-font-family:"Times New Roman";
908        mso-fareast-theme-font:minor-fareast;}
909p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
910        {mso-style-noshow:yes;
911        mso-style-priority:34;
912        mso-style-unhide:no;
913        mso-style-qformat:yes;
914        mso-style-type:export-only;
915        margin-top:0in;
916        margin-right:0in;
917        margin-bottom:0in;
918        margin-left:.5in;
919        margin-bottom:.0001pt;
920        mso-add-space:auto;
921        mso-pagination:widow-orphan;
922        font-size:12.0pt;
923        font-family:"Times New Roman",serif;
924        mso-fareast-font-family:"Times New Roman";
925        mso-fareast-theme-font:minor-fareast;}
926span.MsoIntenseReference
927        {mso-style-priority:32;
928        mso-style-unhide:no;
929        mso-style-qformat:yes;
930        font-variant:small-caps;
931        color:#C0504D;
932        mso-themecolor:accent2;
933        letter-spacing:.25pt;
934        font-weight:bold;
935        text-decoration:underline;
936        text-underline:single;}
937span.Heading1Char
938        {mso-style-name:"Heading 1 Char";
939        mso-style-priority:9;
940        mso-style-unhide:no;
941        mso-style-locked:yes;
942        mso-style-link:"Heading 1";
943        mso-ansi-font-size:24.0pt;
944        mso-bidi-font-size:24.0pt;
945        font-family:"Times New Roman",serif;
946        mso-ascii-font-family:"Times New Roman";
947        mso-fareast-font-family:"Times New Roman";
948        mso-fareast-theme-font:minor-fareast;
949        mso-hansi-font-family:"Times New Roman";
950        mso-bidi-font-family:"Times New Roman";
951        mso-font-kerning:18.0pt;
952        font-weight:bold;}
953span.Heading2Char
954        {mso-style-name:"Heading 2 Char";
955        mso-style-noshow:yes;
956        mso-style-priority:9;
957        mso-style-unhide:no;
958        mso-style-locked:yes;
959        mso-style-link:"Heading 2";
960        mso-ansi-font-size:18.0pt;
961        mso-bidi-font-size:18.0pt;
962        font-family:"Times New Roman",serif;
963        mso-ascii-font-family:"Times New Roman";
964        mso-fareast-font-family:"Times New Roman";
965        mso-fareast-theme-font:minor-fareast;
966        mso-hansi-font-family:"Times New Roman";
967        mso-bidi-font-family:"Times New Roman";
968        font-weight:bold;}
969span.Heading3Char
970        {mso-style-name:"Heading 3 Char";
971        mso-style-noshow:yes;
972        mso-style-priority:9;
973        mso-style-unhide:no;
974        mso-style-locked:yes;
975        mso-style-link:"Heading 3";
976        mso-ansi-font-size:13.5pt;
977        mso-bidi-font-size:13.5pt;
978        font-family:"Times New Roman",serif;
979        mso-ascii-font-family:"Times New Roman";
980        mso-fareast-font-family:"Times New Roman";
981        mso-fareast-theme-font:minor-fareast;
982        mso-hansi-font-family:"Times New Roman";
983        mso-bidi-font-family:"Times New Roman";
984        font-weight:bold;}
985span.Heading4Char
986        {mso-style-name:"Heading 4 Char";
987        mso-style-noshow:yes;
988        mso-style-priority:9;
989        mso-style-unhide:no;
990        mso-style-locked:yes;
991        mso-style-link:"Heading 4";
992        mso-ansi-font-size:13.0pt;
993        mso-bidi-font-size:13.0pt;
994        font-family:"Cambria",serif;
995        mso-ascii-font-family:Cambria;
996        mso-ascii-theme-font:major-latin;
997        mso-fareast-font-family:"Times New Roman";
998        mso-fareast-theme-font:major-fareast;
999        mso-hansi-font-family:Cambria;
1000        mso-hansi-theme-font:major-latin;
1001        mso-bidi-font-family:"Times New Roman";
1002        mso-bidi-theme-font:major-bidi;
1003        color:#4F81BD;
1004        mso-themecolor:accent1;
1005        font-weight:bold;
1006        font-style:italic;}
1007span.Heading5Char
1008        {mso-style-name:"Heading 5 Char";
1009        mso-style-noshow:yes;
1010        mso-style-priority:9;
1011        mso-style-unhide:no;
1012        mso-style-locked:yes;
1013        mso-style-link:"Heading 5";
1014        mso-ansi-font-size:12.0pt;
1015        mso-bidi-font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-ascii-font-family:"Times New Roman";
1018        mso-fareast-font-family:"Times New Roman";
1019        mso-fareast-theme-font:minor-fareast;
1020        mso-hansi-font-family:"Times New Roman";
1021        mso-bidi-font-family:"Times New Roman";
1022        color:#4F4FFF;
1023        font-weight:bold;}
1024span.HTMLPreformattedChar
1025        {mso-style-name:"HTML Preformatted Char";
1026        mso-style-noshow:yes;
1027        mso-style-priority:99;
1028        mso-style-unhide:no;
1029        mso-style-locked:yes;
1030        mso-style-link:"HTML Preformatted";
1031        mso-ansi-font-size:10.0pt;
1032        mso-bidi-font-size:10.0pt;
1033        font-family:"Courier New";
1034        mso-ascii-font-family:"Courier New";
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-hansi-font-family:"Courier New";
1037        mso-bidi-font-family:"Courier New";}
1038span.DocumentMapChar
1039        {mso-style-name:"Document Map Char";
1040        mso-style-noshow:yes;
1041        mso-style-priority:99;
1042        mso-style-unhide:no;
1043        mso-style-locked:yes;
1044        mso-style-link:"Document Map";
1045        mso-ansi-font-size:8.0pt;
1046        mso-bidi-font-size:8.0pt;
1047        font-family:"Tahoma",sans-serif;
1048        mso-ascii-font-family:Tahoma;
1049        mso-fareast-font-family:"Times New Roman";
1050        mso-fareast-theme-font:minor-fareast;
1051        mso-hansi-font-family:Tahoma;
1052        mso-bidi-font-family:Tahoma;}
1053span.BalloonTextChar
1054        {mso-style-name:"Balloon Text Char";
1055        mso-style-noshow:yes;
1056        mso-style-priority:99;
1057        mso-style-unhide:no;
1058        mso-style-locked:yes;
1059        mso-style-link:"Balloon Text";
1060        mso-ansi-font-size:8.0pt;
1061        mso-bidi-font-size:8.0pt;
1062        font-family:"Tahoma",sans-serif;
1063        mso-ascii-font-family:Tahoma;
1064        mso-fareast-font-family:"Times New Roman";
1065        mso-fareast-theme-font:minor-fareast;
1066        mso-hansi-font-family:Tahoma;
1067        mso-bidi-font-family:Tahoma;}
1068span.SpellE
1069        {mso-style-name:"";
1070        mso-spl-e:yes;}
1071span.GramE
1072        {mso-style-name:"";
1073        mso-gram-e:yes;}
1074.MsoChpDefault
1075        {mso-style-type:export-only;
1076        mso-default-props:yes;
1077        font-size:10.0pt;
1078        mso-ansi-font-size:10.0pt;
1079        mso-bidi-font-size:10.0pt;
1080        font-family:"Calibri",sans-serif;
1081        mso-ascii-font-family:Calibri;
1082        mso-ascii-theme-font:minor-latin;
1083        mso-fareast-font-family:Calibri;
1084        mso-fareast-theme-font:minor-latin;
1085        mso-hansi-font-family:Calibri;
1086        mso-hansi-theme-font:minor-latin;
1087        mso-bidi-font-family:"Times New Roman";
1088        mso-bidi-theme-font:minor-bidi;}
1089@page WordSection1
1090        {size:8.5in 11.0in;
1091        margin:1.0in 1.0in 1.0in 1.0in;
1092        mso-header-margin:.5in;
1093        mso-footer-margin:.5in;
1094        mso-paper-source:0;}
1095div.WordSection1
1096        {page:WordSection1;}
1097 /* List Definitions */
1098 @list l0
1099        {mso-list-id:425537029;
1100        mso-list-type:hybrid;
1101        mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1102@list l0:level1
1103        {mso-level-tab-stop:none;
1104        mso-level-number-position:left;
1105        text-indent:-.25in;}
1106@list l0:level2
1107        {mso-level-number-format:alpha-lower;
1108        mso-level-tab-stop:none;
1109        mso-level-number-position:left;
1110        text-indent:-.25in;}
1111@list l0:level3
1112        {mso-level-number-format:roman-lower;
1113        mso-level-tab-stop:none;
1114        mso-level-number-position:right;
1115        text-indent:-9.0pt;}
1116@list l0:level4
1117        {mso-level-tab-stop:none;
1118        mso-level-number-position:left;
1119        text-indent:-.25in;}
1120@list l0:level5
1121        {mso-level-number-format:alpha-lower;
1122        mso-level-tab-stop:none;
1123        mso-level-number-position:left;
1124        text-indent:-.25in;}
1125@list l0:level6
1126        {mso-level-number-format:roman-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:right;
1129        text-indent:-9.0pt;}
1130@list l0:level7
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        text-indent:-.25in;}
1134@list l0:level8
1135        {mso-level-number-format:alpha-lower;
1136        mso-level-tab-stop:none;
1137        mso-level-number-position:left;
1138        text-indent:-.25in;}
1139@list l0:level9
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        text-indent:-9.0pt;}
1144@list l1
1145        {mso-list-id:608973138;
1146        mso-list-type:hybrid;
1147        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1148@list l1:level1
1149        {mso-level-tab-stop:none;
1150        mso-level-number-position:left;
1151        text-indent:-.25in;}
1152@list l1:level2
1153        {mso-level-number-format:alpha-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:left;
1156        text-indent:-.25in;}
1157@list l1:level3
1158        {mso-level-number-format:roman-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:right;
1161        text-indent:-9.0pt;}
1162@list l1:level4
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l1:level5
1167        {mso-level-number-format:alpha-lower;
1168        mso-level-tab-stop:none;
1169        mso-level-number-position:left;
1170        text-indent:-.25in;}
1171@list l1:level6
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        text-indent:-9.0pt;}
1176@list l1:level7
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l1:level8
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l1:level9
1186        {mso-level-number-format:roman-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:right;
1189        text-indent:-9.0pt;}
1190@list l2
1191        {mso-list-id:1471098845;
1192        mso-list-type:hybrid;
1193        mso-list-template-ids:-55685572 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1194@list l2:level1
1195        {mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        text-indent:-.25in;}
1198@list l2:level2
1199        {mso-level-number-format:alpha-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:left;
1202        text-indent:-.25in;}
1203@list l2:level3
1204        {mso-level-number-format:roman-lower;
1205        mso-level-tab-stop:none;
1206        mso-level-number-position:right;
1207        text-indent:-9.0pt;}
1208@list l2:level4
1209        {mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l2:level5
1213        {mso-level-number-format:alpha-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:left;
1216        text-indent:-.25in;}
1217@list l2:level6
1218        {mso-level-number-format:roman-lower;
1219        mso-level-tab-stop:none;
1220        mso-level-number-position:right;
1221        text-indent:-9.0pt;}
1222@list l2:level7
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l2:level8
1227        {mso-level-number-format:alpha-lower;
1228        mso-level-tab-stop:none;
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1290
1291<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1292
1293<div class=WordSection1>
1294
1295<h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span
1296class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span
1297style='mso-bookmark:_Toc504374004'> Garnet</span></h1>
1298
1299<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
1300iron/aluminum garnet using constant wavelength neutron data. The structure is cubic
1301with four different atomic sites two of which are occupied by both iron and
1302aluminum. The data was taken on the D1a powder diffractometer at the ILL,
1303Grenoble, France using 1.909Å wavelength neutrons.</p>
1304
1305<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1306
1307<h2>Step 1: read in the data file</h2>
1308
1309<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1310style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1311style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1312the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1313mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1314Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b>
1315menu item to read the data file into GSAS-II. This read option is set to read
1316any of the powder data formats (except neutron TOF time map files) defined for
1317GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items
1318will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1319style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1320mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1321minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
1322style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1323mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1324Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
1325in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1326style='mso-spacerun:yes'>  </span>Change the file directory to <b
1327style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1328mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1329Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWNeutron</span></span></b><span
1330style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1331mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1332minor-latin'> to find the file; you will need to change the file type to <b
1333style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1334file.</span></p>
1335
1336<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1337style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1338style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1339the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1341mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1342minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri",sans-serif;
1343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1344Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog
1345and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1347Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
1348Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
1349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1350mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1351minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
1352style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1353mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1354minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1355style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1356mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1357Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
1358proceed.</p>
1359
1360<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1361style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1362style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1363the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1365Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
1366parameter file in the second dialog and press <b style='mso-bidi-font-weight:
1367normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1368minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1369mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
1370
1371<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1372style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1373mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1374minor-latin'>GSAS-II data tree</span></b> window will have several entries and
1375the plot window will show the powder pattern</p>
1376
1377<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1378 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1379 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
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1381 <v:formulas>
1382  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1383  <v:f eqn="sum @0 1 0"/>
1384  <v:f eqn="sum 0 0 @1"/>
1385  <v:f eqn="prod @2 1 2"/>
1386  <v:f eqn="prod @3 21600 pixelWidth"/>
1387  <v:f eqn="prod @3 21600 pixelHeight"/>
1388  <v:f eqn="sum @0 0 1"/>
1389  <v:f eqn="prod @6 1 2"/>
1390  <v:f eqn="prod @7 21600 pixelWidth"/>
1391  <v:f eqn="sum @8 21600 0"/>
1392  <v:f eqn="prod @7 21600 pixelHeight"/>
1393  <v:f eqn="sum @10 21600 0"/>
1394 </v:formulas>
1395 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1396 <o:lock v:ext="edit" aspectratio="t"/>
1397</v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1046" type="#_x0000_t75"
1398 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1399 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
1400</v:shape><![endif]--><![if !vml]><img width=700 height=600
1401src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1402
1403<h2>Step 2: Create the phase</h2>
1404
1405<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1406style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1407style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1408the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1409mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1410Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to
1411begin creation of the new phase for this garnet; enter a phase name in the
1412dialog box, we assume ‘<b style='mso-bidi-font-weight:normal'><span
1413style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1414mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1415minor-latin'>garnet</span></b>’.</p>
1416
1417<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1418style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1419style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
1420the bottom of the <b style='mso-bidi-font-weight:normal'><span
1421style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1422mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1423minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span
1424style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1425mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1426minor-latin'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
1427normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1428minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1429mso-bidi-theme-font:minor-latin'>+</span></b>’ box to expand it. Then click on <b
1430style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1432Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b
1433style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1434mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1435Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b>
1436window will appear and the <b style='mso-bidi-font-weight:normal'><span
1437style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1438mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1439minor-latin;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
1440 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:640.5pt;height:375pt;
1441 visibility:visible;mso-wrap-style:square'>
1442 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
1443</v:shape><![endif]--><![if !vml]><img width=854 height=500
1444src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b><b
1445style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1446mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1447Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab is visible.</p>
1448
1449<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1450style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1451style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
1452<b style='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'>Phase type</span></b> is correctly set
1455to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1456mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1457Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”; other options
1458will become valid in the future. Enter the space group ‘<b style='mso-bidi-font-weight:
1459normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1460minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1461mso-bidi-theme-font:minor-latin'>I a 3 d</span></b>’ (spaces between axial
1462fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
1463style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1464mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1465minor-latin'>Enter</span></b>, the space group information window will appear</p>
1466
1467<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1468 id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:259.5pt;
1469 height:275.25pt;visibility:visible;mso-wrap-style:square'>
1470 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
1471</v:shape><![endif]--><![if !vml]><img width=346 height=367
1472src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
1473
1474<p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
1475style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1476mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1477minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span
1478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1479mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1480minor-latin'>General</span></b> tab display will change (principally changes in
1481lattice parameter display).</p>
1482
1483<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1484style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1485style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
1486the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
1487style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1488mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1489minor-latin'>12.19</span></b>) in the appropriate field and press <b
1490style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1491mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1492Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will
1493change again to show the cell volume.</p>
1494
1495<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
1496style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1497style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1498on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1499mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1500Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b
1501style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1502mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1503Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window
1504and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1505"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1506minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add
1507powder histograms</span></b> in the menu for this window. A <b
1508style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1510Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
1511with only one choice <b style='mso-bidi-font-weight:normal'><span
1512style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1513mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1514minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
1515Select it and press <b style='mso-bidi-font-weight:normal'><span
1516style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1517mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1518minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1519style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1520mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1521minor-latin'>Data</span></b> tab will change<br>
1522<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27"
1523 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:342.75pt;height:375pt;
1524 visibility:visible;mso-wrap-style:square'>
1525 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
1526</v:shape><![endif]--><![if !vml]><img width=457 height=500
1527src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
1528
1529<p class=MsoListParagraphCxSpLast>This window is the home of parameters that
1530are both phase and data set dependent. These include phase fraction,
1531crystallite size, <span class=SpellE>mustrain</span> &amp; preferred
1532orientation.</p>
1533
1534<h2>Step 3. Insert the atoms</h2>
1535
1536<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
1537style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1538mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1539minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for
1540the garnet structure. The 6 sets of atom coordinates are:</p>
1541
1542<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1543 style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt:
1544 solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1545 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'>
1546  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1547  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1548  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1549  mso-add-space:auto;text-align:center'>TYPE</p>
1550  </td>
1551  <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt;
1552  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1553  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1554  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1555  mso-add-space:auto;text-align:center'>X</p>
1556  </td>
1557  <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt;
1558  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1559  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1560  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1561  mso-add-space:auto;text-align:center'>Y</p>
1562  </td>
1563  <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt;
1564  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1565  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1566  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1567  mso-add-space:auto;text-align:center'>Z</p>
1568  </td>
1569 </tr>
1570 <tr style='mso-yfti-irow:1'>
1571  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1572  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1573  padding:0in 5.4pt 0in 5.4pt'>
1574  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1575  mso-add-space:auto;text-align:center'>Y</p>
1576  </td>
1577  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1578  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1579  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1580  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1581  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1582  mso-add-space:auto;text-align:center'>0.12500</p>
1583  </td>
1584  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1585  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1586  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1587  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1588  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1589  mso-add-space:auto;text-align:center'>0. 00000</p>
1590  </td>
1591  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1592  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1593  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1594  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1595  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1596  mso-add-space:auto;text-align:center'>0. 25000</p>
1597  </td>
1598 </tr>
1599 <tr style='mso-yfti-irow:2'>
1600  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1601  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1602  padding:0in 5.4pt 0in 5.4pt'>
1603  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1604  mso-add-space:auto;text-align:center'>FE</p>
1605  </td>
1606  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1607  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1608  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1609  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1610  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1611  mso-add-space:auto;text-align:center'>0.00000</p>
1612  </td>
1613  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1614  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1615  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1616  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1617  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1618  mso-add-space:auto;text-align:center'>0.00000</p>
1619  </td>
1620  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1621  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1622  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1623  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1624  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1625  mso-add-space:auto;text-align:center'>0.00000</p>
1626  </td>
1627 </tr>
1628 <tr style='mso-yfti-irow:3'>
1629  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1630  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1631  padding:0in 5.4pt 0in 5.4pt'>
1632  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1633  mso-add-space:auto;text-align:center'>AL</p>
1634  </td>
1635  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1636  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1637  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1638  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1639  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1640  mso-add-space:auto;text-align:center'>0.00000</p>
1641  </td>
1642  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1643  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1644  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1645  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1646  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1647  mso-add-space:auto;text-align:center'>0.00000</p>
1648  </td>
1649  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1650  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1651  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1652  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1653  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1654  mso-add-space:auto;text-align:center'>0.00000</p>
1655  </td>
1656 </tr>
1657 <tr style='mso-yfti-irow:4'>
1658  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1659  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1660  padding:0in 5.4pt 0in 5.4pt'>
1661  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1662  mso-add-space:auto;text-align:center'>AL</p>
1663  </td>
1664  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1665  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1666  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1667  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1668  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1669  mso-add-space:auto;text-align:center'>0.37500</p>
1670  </td>
1671  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1672  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1673  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1674  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1675  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1676  mso-add-space:auto;text-align:center'>0.00000</p>
1677  </td>
1678  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1679  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1680  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1681  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1682  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1683  mso-add-space:auto;text-align:center'>0.25000</p>
1684  </td>
1685 </tr>
1686 <tr style='mso-yfti-irow:5'>
1687  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1688  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1689  padding:0in 5.4pt 0in 5.4pt'>
1690  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1691  mso-add-space:auto;text-align:center'>FE</p>
1692  </td>
1693  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1694  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1695  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1696  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1697  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1698  mso-add-space:auto;text-align:center'>0.37500</p>
1699  </td>
1700  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1701  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1702  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1703  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1704  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1705  mso-add-space:auto;text-align:center'>0.00000</p>
1706  </td>
1707  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1708  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1709  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1710  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1711  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1712  mso-add-space:auto;text-align:center'>0.25000</p>
1713  </td>
1714 </tr>
1715 <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'>
1716  <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt;
1717  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1718  padding:0in 5.4pt 0in 5.4pt'>
1719  <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in;
1720  mso-add-space:auto;text-align:center'>O</p>
1721  </td>
1722  <td width=120 valign=top style='width:1.25in;border-top:none;border-left:
1723  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1724  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1725  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1726  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1727  mso-add-space:auto;text-align:center'>-0.03000</p>
1728  </td>
1729  <td width=126 valign=top style='width:94.5pt;border-top:none;border-left:
1730  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1731  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1732  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1733  <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in;
1734  mso-add-space:auto;text-align:center'>0.05000</p>
1735  </td>
1736  <td width=114 valign=top style='width:85.5pt;border-top:none;border-left:
1737  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1738  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1739  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'>
1740  <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in;
1741  mso-add-space:auto;text-align:center'>0.15000</p>
1742  </td>
1743 </tr>
1744</table>
1745
1746<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
1747style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1748mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1749minor-latin'>Edit/Append atom</span></b> in the menu on the <b
1750style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1752Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create
1753the default set of atom places in the table; the table will look like</p>
1754
1755<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1756 id="Picture_x0020_6" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1757 height:195pt;visibility:visible;mso-wrap-style:square'>
1758 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
1759</v:shape><![endif]--><![if !vml]><img width=700 height=260
1760src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1761
1762<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
1763style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1765Calibri;mso-bidi-theme-font:minor-latin'>H</span></b>” in the <b
1766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1768Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic
1769Table will appear</p>
1770
1771<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1772 id="Picture_x0020_7" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:582pt;
1773 height:208.5pt;visibility:visible;mso-wrap-style:square'>
1774 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
1775</v:shape><![endif]--><![if !vml]><img width=776 height=278
1776src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1777
1778<p class=MsoNormal>Each element has a small pull down selection for the
1779possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
1780normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1781minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1782mso-bidi-theme-font:minor-latin'>Y</span></b>”, the Table will vanish and the <b
1783style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1784mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1785Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b
1786style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1787mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1788Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will
1789change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span
1790style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1791mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1792minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
1793style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1794mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1795minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span
1796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1797mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1798minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
1799fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
1800the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1802Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave
1803both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1805mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1806minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1807normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1808minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1809mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values.
1810Your result should look like</p>
1811
1812<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1813 id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:225pt;
1814 visibility:visible;mso-wrap-style:square'>
1815 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
1816</v:shape><![endif]--><![if !vml]><img width=700 height=300
1817src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="_x0000_i1040"><![endif]></span><br
1818clear=all>
1819You can now do your first Rietveld refinement on this problem. To do this, do <b
1820style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1821mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1822Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
1823style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1824mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1825Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a
1826file dialog will ask you for a name for this project; you can change the directory
1827if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
1828style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1829mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1830minor-latin'>YAG</span></b>”; the current project will be saved as <span
1831class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1832"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1833minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
1834and the first backup file (<b style='mso-bidi-font-weight:normal'><span
1835style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1836mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1837minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the
1838Rietveld refinement will be performed. By default, only the histogram scale
1839factor (found under <b style='mso-bidi-font-weight:normal'><span
1840style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1841mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1842minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight:
1843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1844minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1845mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
1846BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1847style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1848mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1849minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are
1850refined. The resulting powder pattern</p>
1851
1852<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1853 id="Picture_x0020_30" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1854 height:375.75pt;visibility:visible;mso-wrap-style:square'>
1855 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
1856</v:shape><![endif]--><![if !vml]><img width=700 height=501
1857src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
1858
1859<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
1860class=SpellE>Rwp</span> ~33%) and details can be found in the <span
1861class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1862"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1863minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
1864file. What appears to be in error includes some structural features (I’d first
1865suspect site fractions for the Fe/Al sites) and something about the peak
1866positions (lattice parameter). We can introduce all these parameters now.</p>
1867
1868<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1869style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1870style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1871to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1872mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1873Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b
1874style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1875mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1876Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
1877style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1878mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1879Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p>
1880
1881<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1882style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1883style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1884go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1885mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1886Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main “<b
1887style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1888mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1889Calibri;mso-bidi-theme-font:minor-latin'>Saving project as</span></b>” list in
1890the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1891mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1892Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will
1893see an empty window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
1894style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1895mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1896minor-latin'>Phase constraints</span></b> is the one you want. Select <b
1897style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1898mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1899Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add equivalence</span></b> from
1900the menu. You will see the following new window</p>
1901
1902<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1903 id="Picture_x0020_31" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
1904 height:300pt;visibility:visible;mso-wrap-style:square'>
1905 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
1906</v:shape><![endif]--><![if !vml]><img width=625 height=400
1907src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
1908
1909<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1910style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1911mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1912Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)…</span></b> and
1913press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1915Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will
1916appear</p>
1917
1918<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1919 id="Picture_x0020_32" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
1920 height:300pt;visibility:visible;mso-wrap-style:square'>
1921 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
1922</v:shape><![endif]--><![if !vml]><img width=625 height=400
1923src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
1924
1925<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
1926style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1928Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and
1929press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1930mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1931Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the
1932first equivalence you need between the Fe and Al atoms that occupy the atom
1933site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b
1934style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1936Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
1937
1938<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1939 id="Picture_x0020_34" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:262.5pt;
1940 height:181.5pt;visibility:visible;mso-wrap-style:square'>
1941 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
1942</v:shape><![endif]--><![if !vml]><img width=350 height=242
1943src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
1944
1945<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
1946style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1947mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1948Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b
1949style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1950mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1951Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to
1952make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p>
1953
1954<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1955style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1956style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1957select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1959Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from
1960the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1961mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1962Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A
1963now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
1964style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1965mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1966minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
1967OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
1968normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1969minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1970mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b>
1971and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1973Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b
1974style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1975mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1976Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> – you
1977may have to scroll down the list to see this – and <b style='mso-bidi-font-weight:
1978normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1979minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
1980mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the
1981<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1982mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
1983Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should
1984look like</p>
1985
1986<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1987 id="Picture_x0020_35" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:311.25pt;
1988 height:251.25pt;visibility:visible;mso-wrap-style:square'>
1989 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
1990</v:shape><![endif]--><![if !vml]><img width=415 height=335
1991src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
1992
1993<p class=MsoListParagraphCxSpMiddle>This process set the
1994equivalences/constraints for the two Fe/Al sites in the garnet so that
1995refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1997mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
1998minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
1999normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2000minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2001mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II constraints
2002will correct the site fractions and <span class=SpellE>Uiso</span> values so
2003that they conform to the constraints as written. You need not be concerned
2004about their starting values beforehand. Also note the way each parameter was
2005named; the general form is <b style='mso-bidi-font-weight:normal'><span
2006style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2007mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2008minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b
2009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2011Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b
2012style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2013mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2014Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
2015style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2017Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name
2018and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2020mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2021minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p>
2022
2023<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
2024style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
2026to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2027mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2028Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b
2029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2031Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
2032select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2033"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2034minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2035tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2036style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2037mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2038minor-latin'>frac</span></b></span> values are unchanged from what you
2039originally entered. Don’t worry, they will be corrected in the next refinement.
2040We now have to set the refinement of <span class=SpellE><b style='mso-bidi-font-weight:
2041normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2042minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2043mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the Fe/Al sites.
2044There are many ways to do this, we will show you one method now. Select row <b
2045style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2046mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2047Calibri;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
2048holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span
2049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2051minor-latin'>2-4</span></b>; they will appear all blue or gray. Next select <b
2052style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2053mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2054Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set atom refinement flags</span></b>
2055from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2056mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2057Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu; a new window
2058will appear</p>
2059
2060<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2061 id="Picture_x0020_15" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:259.5pt;
2062 height:252pt;visibility:visible;mso-wrap-style:square'>
2063 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
2064</v:shape><![endif]--><![if !vml]><img width=346 height=336
2065src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
2066style='mso-spacerun:yes'> </span></p>
2067
2068<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
2069normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2070minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2071mso-bidi-theme-font:minor-latin'>F – site fraction</span></b>. You could select
2072all three, GSAS-II would refine <span class=SpellE><b style='mso-bidi-font-weight:
2073normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2074minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2075mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
2076class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2077"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2078minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
2079but not the coordinates as they are fixed as special positions in this case.
2080The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2081mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2082Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b
2083style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2084mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2085Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each
2086of these atoms.</p>
2087
2088<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2089 id="Picture_x0020_36" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
2090 height:225pt;visibility:visible;mso-wrap-style:square'>
2091 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
2092</v:shape><![endif]--><![if !vml]><img width=700 height=300
2093src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span><span
2094style='mso-spacerun:yes'> </span></p>
2095
2096<p class=MsoNormal>You are now ready for your second Rietveld refinement;
2097select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2099Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice) from
2100the GSAS-II data tree window. There is now a much better fit with <span
2101class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p>
2102
2103<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2104 id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2105 height:450pt;visibility:visible;mso-wrap-style:square'>
2106 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
2107</v:shape><![endif]--><![if !vml]><img width=700 height=600
2108src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]><!--[if gte vml 1]><v:shape
2109 id="Picture_x0020_37" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2110 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2111 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
2112</v:shape><![endif]--><![if !vml]><img width=700 height=535
2113src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2114
2115<p class=MsoNormal>There appears to be some differences in peak intensities and
2116an interesting offset at the low end of the pattern. Let us add the remaining
2117atom parameters (<span class=SpellE>Uiso</span> for each and the <span
2118class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
2119normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2120minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2121mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b
2122style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2123mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2124Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
2125
2126<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2127 id="Picture_x0020_38" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
2128 height:225pt;visibility:visible;mso-wrap-style:square'>
2129 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
2130</v:shape><![endif]--><![if !vml]><img width=700 height=300
2131src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2132
2133<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
2134normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2135minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2136mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al
2137atoms now conform to the constraints. For each atom in turn, double click on
2138the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight:
2139normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2140minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2141mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b
2142style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2144Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b
2145style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2146mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2147Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your
2148list should look like</p>
2149
2150<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2151 id="Picture_x0020_39" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
2152 height:225pt;visibility:visible;mso-wrap-style:square'>
2153 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
2154</v:shape><![endif]--><![if !vml]><img width=700 height=300
2155src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2156
2157<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
2158third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
2159style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2160mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2161minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p>
2162
2163<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2164 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
2165 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2166 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
2167</v:shape><![endif]--><![if !vml]><img width=700 height=535
2168src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2169
2170<p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span>
2171~10%. There is still an apparent peak offset at the ends of the pattern and
2172perhaps some misfit of the peak widths.</p>
2173
2174<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
2175found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2176"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2177minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span
2178class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window.
2179Go there and select their <b style='mso-bidi-font-weight:normal'><span
2180style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2181mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>.
2182Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2183"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2184minor-latin'>Sample Parameters</span></b>.</p>
2185
2186<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2187 id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:234pt;
2188 height:382.5pt;visibility:visible;mso-wrap-style:square'>
2189 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
2190</v:shape><![endif]--><![if !vml]><img width=312 height=510
2191src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2192
2193<p class=MsoNormal>Notice that the Histogram scale factor is already being
2194refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
2195style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2196mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2197minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight:
2198normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2199minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
2200mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values
2201will be in <span style='font-family:Symbol'>m</span>m if the <b
2202style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2203mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2204Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is
2205correct; enter 650 for that value. Now you can do another Rietveld refinement;
2206the fit</p>
2207
2208<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2209 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2210 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2211 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
2212</v:shape><![endif]--><![if !vml]><img width=700 height=535
2213src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2214
2215<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
2216class=SpellE>Rwp</span> = 5.18%. You can look at the <span class=SpellE><b
2217style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2218mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2219Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file
2220for all the parameters and their respective <span class=SpellE>esds</span>.
2221I’ve pasted some of my results in below for you to compare.</p>
2222
2223<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
2224results:<o:p></o:p></span></p>
2225
2226<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2227
2228<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2229style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>7<span
2230style='mso-spacerun:yes'>  </span>Number</span> of observations:<span
2231style='mso-spacerun:yes'>  </span>2677<span style='mso-spacerun:yes'> 
2232</span>Number of parameters:<span style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
2233
2234<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2235style='mso-spacerun:yes'> </span>Refinement time =<span
2236style='mso-spacerun:yes'>    </span>3.448s,<span style='mso-spacerun:yes'>   
2237</span>0.862s/cycle, for 4 cycles<o:p></o:p></span></p>
2238
2239<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2240style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2241=<span style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
2242style='mso-spacerun:yes'>      </span>10072.9, reduced chi**2 =<span
2243style='mso-spacerun:yes'>   </span>3.79<o:p></o:p></span></p>
2244
2245<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2246
2247<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Variables
2248generated by constraints<o:p></o:p></span></p>
2249
2250<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2251
2252<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2253style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 
2254</span>:<span style='mso-spacerun:yes'>     </span>0::AUiso:1<span
2255style='mso-spacerun:yes'>     </span>0::AUiso:3<span
2256style='mso-spacerun:yes'>          </span>0::A0<span
2257style='mso-spacerun:yes'>      </span>::constr0<span
2258style='mso-spacerun:yes'>      </span>::constr1<o:p></o:p></span></p>
2259
2260<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2261style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2262style='mso-spacerun:yes'>         </span>0.0035<span
2263style='mso-spacerun:yes'>        </span>-0.0004<span
2264style='mso-spacerun:yes'>         </span>0.0067<span
2265style='mso-spacerun:yes'>        </span>-0.1083<span
2266style='mso-spacerun:yes'>        </span>-0.2843<o:p></o:p></span></p>
2267
2268<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2269style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2270style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
2271</span>0.0006<span style='mso-spacerun:yes'>         </span>0.0007<span
2272style='mso-spacerun:yes'>         </span>0.0000<span
2273style='mso-spacerun:yes'>         </span>0.0127<span
2274style='mso-spacerun:yes'>         </span>0.0104<o:p></o:p></span></p>
2275
2276<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2277
2278<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2279style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2280
2281<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2282style='mso-spacerun:yes'> </span>Result for phase:<span
2283style='mso-spacerun:yes'>  </span>garnet<o:p></o:p></span></p>
2284
2285<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2286style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2287
2288<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2289style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2290style='mso-spacerun:yes'>            </span>A11<span
2291style='mso-spacerun:yes'>            </span>A22<span
2292style='mso-spacerun:yes'>            </span>A33<span
2293style='mso-spacerun:yes'>            </span>A12<span
2294style='mso-spacerun:yes'>     </span><span
2295style='mso-spacerun:yes'>       </span>A13<span
2296style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2297
2298<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2299style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2300style='mso-spacerun:yes'>    </span>0.006738782<span
2301style='mso-spacerun:yes'>    </span>0.006738782<span
2302style='mso-spacerun:yes'>    </span>0.006738782<span
2303style='mso-spacerun:yes'>    </span>0.000000000<span
2304style='mso-spacerun:yes'>    </span>0.000000000<span
2305style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
2306
2307<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2308style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2309class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2310style='mso-spacerun:yes'>    </span>0.000000268<span
2311style='mso-spacerun:yes'>                                                                          
2312</span><o:p></o:p></span></p>
2313
2314<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2315style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2316
2317<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2318style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2319style='mso-spacerun:yes'>           </span>a<span
2320style='mso-spacerun:yes'>           </span>b<span
2321style='mso-spacerun:yes'>           </span>c<span
2322style='mso-spacerun:yes'>       </span>alpha<span
2323style='mso-spacerun:yes'>        </span>beta<span
2324style='mso-spacerun:yes'>       </span>gamma<span
2325style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2326
2327<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2328style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2329style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>  
2330</span>12.181739<span style='mso-spacerun:yes'>   </span>12.181739<span
2331style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
2332</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2333style='mso-spacerun:yes'>    </span>1807.706<o:p></o:p></span></p>
2334
2335<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2336style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2337class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2338style='mso-spacerun:yes'>    </span>0.000242<span
2339style='mso-spacerun:yes'>                                               </span><span
2340style='mso-spacerun:yes'>                    </span>0.036<o:p></o:p></span></p>
2341
2342<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2343
2344<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2345style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2346
2347<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2348style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
2349style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
2350</span>y<span style='mso-spacerun:yes'>         </span>z<span
2351style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
2352style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
2353style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
2354</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
2355style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
2356</span>U13<span style='mso-spacerun:yes'>     </span>U23<o:p></o:p></span></p>
2357
2358<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2359
2360<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2361style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
2362style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
2363
2364<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2365style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2366style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
2367</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2368style='mso-spacerun:yes'>   </span>1.000 0.00442<o:p></o:p></span></p>
2369
2370<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2371style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2372style='mso-spacerun:yes'>   </span>:<span
2373style='mso-spacerun:yes'>                                       </span>0.00035<o:p></o:p></span></p>
2374
2375<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2376style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
2377style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2378
2379<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2380style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2381style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2382</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2383style='mso-spacerun:yes'>   </span>0.577 0.00347<o:p></o:p></span></p>
2384
2385<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2386style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2387style='mso-spacerun:yes'>   </span>:<span
2388style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2389
2390<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2391style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
2392style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2393
2394<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2395style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2396style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
2397</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
2398style='mso-spacerun:yes'>   </span>0.423 0.00347<o:p></o:p></span></p>
2399
2400<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2401style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2402style='mso-spacerun:yes'>   </span>:<span
2403style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
2404
2405<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2406style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
2407style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
2408
2409<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2410style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2411style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2412</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2413style='mso-spacerun:yes'>   </span>0.701-0.00041<o:p></o:p></span></p>
2414
2415<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2416style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2417style='mso-spacerun:yes'>   </span>:<span
2418style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2419
2420<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2421style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
2422style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
2423
2424<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2425style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2426style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
2427</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
2428style='mso-spacerun:yes'>   </span>0.299-0.00041<o:p></o:p></span></p>
2429
2430<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2431style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2432style='mso-spacerun:yes'>   </span>:<span
2433style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
2434
2435<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2436style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
2437style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
2438
2439<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2440style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2441style='mso-spacerun:yes'>  </span>-0.02942<span style='mso-spacerun:yes'>  
2442</span>0.05390<span style='mso-spacerun:yes'>   </span>0.15059<span
2443style='mso-spacerun:yes'>   </span>1.000 0.00472<o:p></o:p></span></p>
2444
2445<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2446style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2447style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2448</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
2449style='mso-spacerun:yes'>   </span>0.00007<span
2450style='mso-spacerun:yes'>         </span>0.00027<o:p></o:p></span></p>
2451
2452<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2453
2454<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2455style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2456class=GramE>garnet<span style='mso-spacerun:yes'>  </span>in</span>
2457histogram:<span style='mso-spacerun:yes'>  </span>PWDR <span class=SpellE>garnet.raw</span>
2458Bank 1<o:p></o:p></span></p>
2459
2460<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>----------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2461
2462<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2463style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 2.27%, 3.70% on 89
2464reflections<o:p></o:p></span></p>
2465
2466<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2467style='mso-spacerun:yes'> </span>Bragg intensity sum = 2.74e+05<o:p></o:p></span></p>
2468
2469<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2470
2471<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2472style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2473</span>PWDR <span class=SpellE>garnet.raw</span> Bank <span class=GramE>1<span
2474style='mso-spacerun:yes'>  </span>histogram</span> Id:<span
2475style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2476
2477<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2478
2479<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2480style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2481
2482<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2483style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2484= 5.18% on 2677 observations in this histogram<o:p></o:p></span></p>
2485
2486<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2487style='mso-spacerun:yes'> </span>Other residuals: R = 4.22%, <span
2488class=SpellE>Rb</span> = 3.40%, <span class=SpellE>wRb</span> = 3.55% <span
2489class=SpellE>wRmin</span> = 2.67%<o:p></o:p></span></p>
2490
2491<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2492style='mso-spacerun:yes'> </span>Instrument type:<span
2493style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2494
2495<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2496
2497<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2498style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2499
2500<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2501style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2502style='mso-spacerun:yes'>         </span>Scale<span
2503style='mso-spacerun:yes'>    </span>Absorption<span
2504style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2505style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2506
2507<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2508style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2509style='mso-spacerun:yes'>      </span>612.9203<span
2510style='mso-spacerun:yes'>        </span>0.0000<span
2511style='mso-spacerun:yes'>     </span>1242.4926<span
2512style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
2513
2514<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2515style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2516style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2517</span>3.4719<span style='mso-spacerun:yes'>                    
2518</span>53.7322<span style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
2519
2520<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2521
2522<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2523style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2524
2525<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2526style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2527style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2528</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2529</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2530style='mso-spacerun:yes'>           </span>V<span
2531style='mso-spacerun:yes'>           </span>W<span
2532style='mso-spacerun:yes'>           </span>X<o:p></o:p></span></p>
2533
2534<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2535style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2536style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>   
2537</span>0.000000<span style='mso-spacerun:yes'>    </span>0.002000<span
2538style='mso-spacerun:yes'>  </span>258.609371 -645.406449<span
2539style='mso-spacerun:yes'>  </span>572.149553<span style='mso-spacerun:yes'>   
2540</span>0.000000<o:p></o:p></span></p>
2541
2542<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2543style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2544style='mso-spacerun:yes'>   </span>:<span
2545style='mso-spacerun:yes'>                                       
2546</span>4.221864<span style='mso-spacerun:yes'>   </span>10.112266<span
2547style='mso-spacerun:yes'>    </span>5.820126<span
2548style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
2549
2550<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2551
2552<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2553style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2554
2555<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2556style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2557style='mso-spacerun:yes'>           </span>Y<span
2558style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2559
2560<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2561style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2562style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>  
2563</span>-0.129218<o:p></o:p></span></p>
2564
2565<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2566style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2567style='mso-spacerun:yes'>   </span>:<span
2568style='mso-spacerun:yes'>                </span>0.005984<o:p></o:p></span></p>
2569
2570<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2571
2572<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2573style='mso-spacerun:yes'> </span>Background function:<span
2574style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2575
2576<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2577style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2578style='mso-spacerun:yes'>      </span>121.3<span style='mso-spacerun:yes'>   
2579</span>-27.19<span style='mso-spacerun:yes'>     </span>27.04<o:p></o:p></span></p>
2580
2581<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2582style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2583style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2584</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
2585style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
2586
2587<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
2588style='mso-spacerun:yes'> </span>Background sums: empirical 2.41e+04, Debye 0,
2589peaks 0, Total 2.41e+04<o:p></o:p></span></p>
2590
2591<p class=MsoNormal>A useful display to examine is given by selecting <b
2592style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2593mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
2594Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II
2595data tree</p>
2596
2597<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2598 id="Picture_x0020_43" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
2599 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2600 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image022.png" o:title=""/>
2601</v:shape><![endif]--><![if !vml]><img width=700 height=535
2602src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_43"><![endif]></span><span
2603style='font-family:"Courier New"'><o:p></o:p></span></p>
2604
2605<p class=MsoNormal>This is a graphical rendering of the variance-covariance
2606matrix from the last refinement. This matrix is symmetric about the diagonal; moving
2607your cursor about it will display parameter names, values and <span
2608class=SpellE>esds</span> on the diagonal and the covariance between a pair of
2609parameters off the diagonal. Intense red or green indicates high covariance
2610(green for + and red for -) and yellow is for close to zero covariance. High <span
2611class=SpellE>covariances</span> naturally occur for profile coefficients and
2612for background parameters. You can change the color scheme, the default is <span
2613class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2614"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2615minor-latin'>RdYlGn</span></b></span>. If during the course of one of your
2616refinements you see white bands in this display: that is the signature of some
2617singularities in your refinement. The offending parameter(s) should not be
2618refined independently; perhaps a constraint/equivalence is needed.</p>
2619
2620</div>
2621
2622</body>
2623
2624</html>
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