source: tutorials/tutorial4/FapatitleExample.htm @ 1250

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25  <o:Author>B Toby</o:Author>
26  <o:LastAuthor>B Toby</o:LastAuthor>
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381        mso-generic-font-family:auto;
382        mso-font-pitch:variable;
383        mso-font-signature:-520092929 1073786111 9 0 415 0;}
384@font-face
385        {font-family:Cambria;
386        panose-1:2 4 5 3 5 4 6 3 2 4;
387        mso-font-charset:0;
388        mso-generic-font-family:auto;
389        mso-font-pitch:variable;
390        mso-font-signature:-536870145 1073743103 0 0 415 0;}
391@font-face
392        {font-family:"Lucida Grande";
393        panose-1:2 11 6 0 4 5 2 2 2 4;
394        mso-font-charset:0;
395        mso-generic-font-family:auto;
396        mso-font-pitch:variable;
397        mso-font-signature:-520090897 1342218751 0 0 447 0;}
398 /* Style Definitions */
399p.MsoNormal, li.MsoNormal, div.MsoNormal
400        {mso-style-unhide:no;
401        mso-style-qformat:yes;
402        mso-style-parent:"";
403        margin:0in;
404        margin-bottom:.0001pt;
405        mso-pagination:widow-orphan;
406        font-size:12.0pt;
407        mso-bidi-font-size:10.0pt;
408        font-family:Cambria;
409        mso-fareast-font-family:"\FF2D\FF33 \660E\671D";
410        mso-bidi-font-family:"Times New Roman";
411        mso-fareast-language:JA;}
412h2
413        {mso-style-priority:9;
414        mso-style-qformat:yes;
415        mso-style-link:"Heading 2 Char";
416        mso-style-next:Normal;
417        margin-top:10.0pt;
418        margin-right:0in;
419        margin-bottom:0in;
420        margin-left:0in;
421        margin-bottom:.0001pt;
422        mso-pagination:widow-orphan lines-together;
423        page-break-after:avoid;
424        mso-outline-level:2;
425        font-size:13.0pt;
426        font-family:Calibri;
427        mso-ascii-font-family:Calibri;
428        mso-ascii-theme-font:major-latin;
429        mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
430        mso-fareast-theme-font:major-fareast;
431        mso-hansi-font-family:Calibri;
432        mso-hansi-theme-font:major-latin;
433        mso-bidi-font-family:"Times New Roman";
434        mso-bidi-theme-font:major-bidi;
435        color:#4F81BD;
436        mso-themecolor:accent1;
437        mso-fareast-language:JA;}
438a:link, span.MsoHyperlink
439        {mso-style-priority:99;
440        color:blue;
441        mso-themecolor:hyperlink;
442        text-decoration:underline;
443        text-underline:single;}
444a:visited, span.MsoHyperlinkFollowed
445        {mso-style-noshow:yes;
446        mso-style-priority:99;
447        color:purple;
448        mso-themecolor:followedhyperlink;
449        text-decoration:underline;
450        text-underline:single;}
451p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
452        {mso-style-noshow:yes;
453        mso-style-priority:99;
454        mso-style-link:"Balloon Text Char";
455        margin:0in;
456        margin-bottom:.0001pt;
457        mso-pagination:widow-orphan;
458        font-size:9.0pt;
459        font-family:"Lucida Grande";
460        mso-fareast-font-family:"\FF2D\FF33 \660E\671D";
461        mso-fareast-language:JA;}
462span.BalloonTextChar
463        {mso-style-name:"Balloon Text Char";
464        mso-style-noshow:yes;
465        mso-style-priority:99;
466        mso-style-unhide:no;
467        mso-style-locked:yes;
468        mso-style-parent:"";
469        mso-style-link:"Balloon Text";
470        mso-ansi-font-size:9.0pt;
471        mso-bidi-font-size:9.0pt;
472        font-family:"Lucida Grande";
473        mso-ascii-font-family:"Lucida Grande";
474        mso-hansi-font-family:"Lucida Grande";
475        mso-bidi-font-family:"Lucida Grande";}
476span.icon
477        {mso-style-name:icon;
478        mso-style-unhide:no;
479        mso-style-parent:"";}
480span.Heading2Char
481        {mso-style-name:"Heading 2 Char";
482        mso-style-priority:9;
483        mso-style-unhide:no;
484        mso-style-locked:yes;
485        mso-style-link:"Heading 2";
486        mso-ansi-font-size:13.0pt;
487        mso-bidi-font-size:13.0pt;
488        font-family:Calibri;
489        mso-ascii-font-family:Calibri;
490        mso-ascii-theme-font:major-latin;
491        mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
492        mso-fareast-theme-font:major-fareast;
493        mso-hansi-font-family:Calibri;
494        mso-hansi-theme-font:major-latin;
495        mso-bidi-font-family:"Times New Roman";
496        mso-bidi-theme-font:major-bidi;
497        color:#4F81BD;
498        mso-themecolor:accent1;
499        mso-fareast-language:JA;
500        font-weight:bold;}
501span.SpellE
502        {mso-style-name:"";
503        mso-spl-e:yes;}
504span.GramE
505        {mso-style-name:"";
506        mso-gram-e:yes;}
507.MsoChpDefault
508        {mso-style-type:export-only;
509        mso-default-props:yes;
510        font-size:10.0pt;
511        mso-ansi-font-size:10.0pt;
512        mso-bidi-font-size:10.0pt;
513        font-family:Cambria;
514        mso-ascii-font-family:Cambria;
515        mso-fareast-font-family:"\FF2D\FF33 \660E\671D";
516        mso-hansi-font-family:Cambria;}
517@page WordSection1
518        {size:8.5in 11.0in;
519        margin:1.0in 1.25in 1.0in 1.25in;
520        mso-header-margin:.5in;
521        mso-footer-margin:.5in;
522        mso-paper-source:0;}
523div.WordSection1
524        {page:WordSection1;}
525-->
526</style>
527<!--[if gte mso 10]>
528<style>
529 /* Style Definitions */
530table.MsoNormalTable
531        {mso-style-name:"Table Normal";
532        mso-tstyle-rowband-size:0;
533        mso-tstyle-colband-size:0;
534        mso-style-noshow:yes;
535        mso-style-priority:99;
536        mso-style-parent:"";
537        mso-padding-alt:0in 5.4pt 0in 5.4pt;
538        mso-para-margin:0in;
539        mso-para-margin-bottom:.0001pt;
540        mso-pagination:widow-orphan;
541        font-size:10.0pt;
542        font-family:Cambria;}
543table.MsoTableGrid
544        {mso-style-name:"Table Grid";
545        mso-tstyle-rowband-size:0;
546        mso-tstyle-colband-size:0;
547        mso-style-priority:59;
548        mso-style-unhide:no;
549        border:solid windowtext 1.0pt;
550        mso-border-alt:solid windowtext .5pt;
551        mso-padding-alt:0in 5.4pt 0in 5.4pt;
552        mso-border-insideh:.5pt solid windowtext;
553        mso-border-insidev:.5pt solid windowtext;
554        mso-para-margin:0in;
555        mso-para-margin-bottom:.0001pt;
556        mso-pagination:widow-orphan;
557        font-size:10.0pt;
558        font-family:Cambria;}
559table.MsoTableMediumList2Accent1
560        {mso-style-name:"Medium List 2 - Accent 1";
561        mso-tstyle-rowband-size:1;
562        mso-tstyle-colband-size:1;
563        mso-style-priority:66;
564        mso-style-unhide:no;
565        border:solid #4F81BD 1.0pt;
566        mso-border-themecolor:accent1;
567        mso-padding-alt:0in 5.4pt 0in 5.4pt;
568        mso-para-margin:0in;
569        mso-para-margin-bottom:.0001pt;
570        mso-pagination:widow-orphan;
571        font-size:10.0pt;
572        font-family:Calibri;
573        mso-ascii-font-family:Calibri;
574        mso-ascii-theme-font:major-latin;
575        mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
576        mso-fareast-theme-font:major-fareast;
577        mso-hansi-font-family:Calibri;
578        mso-hansi-theme-font:major-latin;
579        mso-bidi-font-family:"Times New Roman";
580        mso-bidi-theme-font:major-bidi;
581        color:black;
582        mso-themecolor:text1;}
583table.MsoTableMediumList2Accent1FirstRow
584        {mso-style-name:"Medium List 2 - Accent 1";
585        mso-table-condition:first-row;
586        mso-style-priority:66;
587        mso-style-unhide:no;
588        mso-tstyle-shading:white;
589        mso-tstyle-shading-themecolor:background1;
590        mso-tstyle-border-top:cell-none;
591        mso-tstyle-border-left:cell-none;
592        mso-tstyle-border-bottom:3.0pt solid #4F81BD;
593        mso-tstyle-border-bottom-themecolor:accent1;
594        mso-tstyle-border-right:cell-none;
595        mso-tstyle-border-insideh:cell-none;
596        mso-tstyle-border-insidev:cell-none;
597        font-size:12.0pt;
598        mso-ansi-font-size:12.0pt;
599        mso-bidi-font-size:12.0pt;}
600table.MsoTableMediumList2Accent1LastRow
601        {mso-style-name:"Medium List 2 - Accent 1";
602        mso-table-condition:last-row;
603        mso-style-priority:66;
604        mso-style-unhide:no;
605        mso-tstyle-shading:white;
606        mso-tstyle-shading-themecolor:background1;
607        mso-tstyle-border-top:1.0pt solid #4F81BD;
608        mso-tstyle-border-top-themecolor:accent1;
609        mso-tstyle-border-left:cell-none;
610        mso-tstyle-border-bottom:cell-none;
611        mso-tstyle-border-right:cell-none;
612        mso-tstyle-border-insideh:cell-none;
613        mso-tstyle-border-insidev:cell-none;}
614table.MsoTableMediumList2Accent1FirstCol
615        {mso-style-name:"Medium List 2 - Accent 1";
616        mso-table-condition:first-column;
617        mso-style-priority:66;
618        mso-style-unhide:no;
619        mso-tstyle-shading:white;
620        mso-tstyle-shading-themecolor:background1;
621        mso-tstyle-border-top:cell-none;
622        mso-tstyle-border-left:cell-none;
623        mso-tstyle-border-bottom:cell-none;
624        mso-tstyle-border-right:1.0pt solid #4F81BD;
625        mso-tstyle-border-right-themecolor:accent1;
626        mso-tstyle-border-insideh:cell-none;
627        mso-tstyle-border-insidev:cell-none;}
628table.MsoTableMediumList2Accent1LastCol
629        {mso-style-name:"Medium List 2 - Accent 1";
630        mso-table-condition:last-column;
631        mso-style-priority:66;
632        mso-style-unhide:no;
633        mso-tstyle-shading:white;
634        mso-tstyle-shading-themecolor:background1;
635        mso-tstyle-border-top:cell-none;
636        mso-tstyle-border-left:1.0pt solid #4F81BD;
637        mso-tstyle-border-left-themecolor:accent1;
638        mso-tstyle-border-bottom:cell-none;
639        mso-tstyle-border-right:cell-none;
640        mso-tstyle-border-insideh:cell-none;
641        mso-tstyle-border-insidev:cell-none;}
642table.MsoTableMediumList2Accent1OddColumn
643        {mso-style-name:"Medium List 2 - Accent 1";
644        mso-table-condition:odd-column;
645        mso-style-priority:66;
646        mso-style-unhide:no;
647        mso-tstyle-shading:#D3DFEE;
648        mso-tstyle-shading-themecolor:accent1;
649        mso-tstyle-shading-themetint:63;
650        mso-tstyle-border-left:cell-none;
651        mso-tstyle-border-right:cell-none;
652        mso-tstyle-border-insideh:cell-none;
653        mso-tstyle-border-insidev:cell-none;}
654table.MsoTableMediumList2Accent1OddRow
655        {mso-style-name:"Medium List 2 - Accent 1";
656        mso-table-condition:odd-row;
657        mso-style-priority:66;
658        mso-style-unhide:no;
659        mso-tstyle-shading:#D3DFEE;
660        mso-tstyle-shading-themecolor:accent1;
661        mso-tstyle-shading-themetint:63;
662        mso-tstyle-border-top:cell-none;
663        mso-tstyle-border-bottom:cell-none;
664        mso-tstyle-border-insideh:cell-none;
665        mso-tstyle-border-insidev:cell-none;}
666table.MsoTableMediumList2Accent1NWCell
667        {mso-style-name:"Medium List 2 - Accent 1";
668        mso-table-condition:nw-cell;
669        mso-style-priority:66;
670        mso-style-unhide:no;
671        mso-tstyle-shading:white;
672        mso-tstyle-shading-themecolor:background1;}
673table.MsoTableMediumList2Accent1SWCell
674        {mso-style-name:"Medium List 2 - Accent 1";
675        mso-table-condition:sw-cell;
676        mso-style-priority:66;
677        mso-style-unhide:no;
678        mso-tstyle-border-top:cell-none;}
679table.MsoTableMediumList1Accent3
680        {mso-style-name:"Medium List 1 - Accent 3";
681        mso-tstyle-rowband-size:1;
682        mso-tstyle-colband-size:1;
683        mso-style-priority:65;
684        mso-style-unhide:no;
685        border-top:solid #9BBB59 1.0pt;
686        mso-border-top-themecolor:accent3;
687        border-left:none;
688        border-bottom:solid #9BBB59 1.0pt;
689        mso-border-bottom-themecolor:accent3;
690        border-right:none;
691        mso-padding-alt:0in 5.4pt 0in 5.4pt;
692        mso-para-margin:0in;
693        mso-para-margin-bottom:.0001pt;
694        mso-pagination:widow-orphan;
695        font-size:10.0pt;
696        font-family:Cambria;
697        color:black;
698        mso-themecolor:text1;}
699table.MsoTableMediumList1Accent3FirstRow
700        {mso-style-name:"Medium List 1 - Accent 3";
701        mso-table-condition:first-row;
702        mso-style-priority:65;
703        mso-style-unhide:no;
704        mso-tstyle-border-top:cell-none;
705        mso-tstyle-border-bottom:1.0pt solid #9BBB59;
706        mso-tstyle-border-bottom-themecolor:accent3;
707        font-family:Calibri;
708        mso-ascii-font-family:Calibri;
709        mso-ascii-theme-font:major-latin;
710        mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
711        mso-fareast-theme-font:major-fareast;
712        mso-hansi-font-family:Calibri;
713        mso-hansi-theme-font:major-latin;
714        mso-bidi-font-family:"Times New Roman";
715        mso-bidi-theme-font:major-bidi;}
716table.MsoTableMediumList1Accent3LastRow
717        {mso-style-name:"Medium List 1 - Accent 3";
718        mso-table-condition:last-row;
719        mso-style-priority:65;
720        mso-style-unhide:no;
721        mso-tstyle-border-top:1.0pt solid #9BBB59;
722        mso-tstyle-border-top-themecolor:accent3;
723        mso-tstyle-border-bottom:1.0pt solid #9BBB59;
724        mso-tstyle-border-bottom-themecolor:accent3;
725        color:#1F497D;
726        mso-themecolor:text2;
727        mso-ansi-font-weight:bold;
728        mso-bidi-font-weight:bold;}
729table.MsoTableMediumList1Accent3FirstCol
730        {mso-style-name:"Medium List 1 - Accent 3";
731        mso-table-condition:first-column;
732        mso-style-priority:65;
733        mso-style-unhide:no;
734        mso-ansi-font-weight:bold;
735        mso-bidi-font-weight:bold;}
736table.MsoTableMediumList1Accent3LastCol
737        {mso-style-name:"Medium List 1 - Accent 3";
738        mso-table-condition:last-column;
739        mso-style-priority:65;
740        mso-style-unhide:no;
741        mso-tstyle-border-top:1.0pt solid #9BBB59;
742        mso-tstyle-border-top-themecolor:accent3;
743        mso-tstyle-border-bottom:1.0pt solid #9BBB59;
744        mso-tstyle-border-bottom-themecolor:accent3;
745        mso-ansi-font-weight:bold;
746        mso-bidi-font-weight:bold;}
747table.MsoTableMediumList1Accent3OddColumn
748        {mso-style-name:"Medium List 1 - Accent 3";
749        mso-table-condition:odd-column;
750        mso-style-priority:65;
751        mso-style-unhide:no;
752        mso-tstyle-shading:#E6EED5;
753        mso-tstyle-shading-themecolor:accent3;
754        mso-tstyle-shading-themetint:63;}
755table.MsoTableMediumList1Accent3OddRow
756        {mso-style-name:"Medium List 1 - Accent 3";
757        mso-table-condition:odd-row;
758        mso-style-priority:65;
759        mso-style-unhide:no;
760        mso-tstyle-shading:#E6EED5;
761        mso-tstyle-shading-themecolor:accent3;
762        mso-tstyle-shading-themetint:63;}
763table.MsoTableMediumShading1Accent4
764        {mso-style-name:"Medium Shading 1 - Accent 4";
765        mso-tstyle-rowband-size:1;
766        mso-tstyle-colband-size:1;
767        mso-style-priority:63;
768        mso-style-unhide:no;
769        border:solid #9F8AB9 1.0pt;
770        mso-border-themecolor:accent4;
771        mso-border-themetint:191;
772        mso-padding-alt:0in 5.4pt 0in 5.4pt;
773        mso-border-insideh:1.0pt solid #9F8AB9;
774        mso-border-insideh-themecolor:accent4;
775        mso-border-insideh-themetint:191;
776        mso-para-margin:0in;
777        mso-para-margin-bottom:.0001pt;
778        mso-pagination:widow-orphan;
779        font-size:10.0pt;
780        font-family:Cambria;}
781table.MsoTableMediumShading1Accent4FirstRow
782        {mso-style-name:"Medium Shading 1 - Accent 4";
783        mso-table-condition:first-row;
784        mso-style-priority:63;
785        mso-style-unhide:no;
786        mso-tstyle-shading:#8064A2;
787        mso-tstyle-shading-themecolor:accent4;
788        mso-tstyle-border-top:1.0pt solid #9F8AB9;
789        mso-tstyle-border-top-themecolor:accent4;
790        mso-tstyle-border-top-themetint:191;
791        mso-tstyle-border-left:1.0pt solid #9F8AB9;
792        mso-tstyle-border-left-themecolor:accent4;
793        mso-tstyle-border-left-themetint:191;
794        mso-tstyle-border-bottom:1.0pt solid #9F8AB9;
795        mso-tstyle-border-bottom-themecolor:accent4;
796        mso-tstyle-border-bottom-themetint:191;
797        mso-tstyle-border-right:1.0pt solid #9F8AB9;
798        mso-tstyle-border-right-themecolor:accent4;
799        mso-tstyle-border-right-themetint:191;
800        mso-tstyle-border-insideh:cell-none;
801        mso-tstyle-border-insidev:cell-none;
802        mso-para-margin-top:0in;
803        mso-para-margin-bottom:0in;
804        mso-para-margin-bottom:.0001pt;
805        line-height:normal;
806        color:white;
807        mso-themecolor:background1;
808        mso-ansi-font-weight:bold;
809        mso-bidi-font-weight:bold;}
810table.MsoTableMediumShading1Accent4LastRow
811        {mso-style-name:"Medium Shading 1 - Accent 4";
812        mso-table-condition:last-row;
813        mso-style-priority:63;
814        mso-style-unhide:no;
815        mso-tstyle-border-top:2.25pt double #9F8AB9;
816        mso-tstyle-border-top-themecolor:accent4;
817        mso-tstyle-border-top-themetint:191;
818        mso-tstyle-border-left:1.0pt solid #9F8AB9;
819        mso-tstyle-border-left-themecolor:accent4;
820        mso-tstyle-border-left-themetint:191;
821        mso-tstyle-border-bottom:1.0pt solid #9F8AB9;
822        mso-tstyle-border-bottom-themecolor:accent4;
823        mso-tstyle-border-bottom-themetint:191;
824        mso-tstyle-border-right:1.0pt solid #9F8AB9;
825        mso-tstyle-border-right-themecolor:accent4;
826        mso-tstyle-border-right-themetint:191;
827        mso-tstyle-border-insideh:cell-none;
828        mso-tstyle-border-insidev:cell-none;
829        mso-para-margin-top:0in;
830        mso-para-margin-bottom:0in;
831        mso-para-margin-bottom:.0001pt;
832        line-height:normal;
833        mso-ansi-font-weight:bold;
834        mso-bidi-font-weight:bold;}
835table.MsoTableMediumShading1Accent4FirstCol
836        {mso-style-name:"Medium Shading 1 - Accent 4";
837        mso-table-condition:first-column;
838        mso-style-priority:63;
839        mso-style-unhide:no;
840        mso-ansi-font-weight:bold;
841        mso-bidi-font-weight:bold;}
842table.MsoTableMediumShading1Accent4LastCol
843        {mso-style-name:"Medium Shading 1 - Accent 4";
844        mso-table-condition:last-column;
845        mso-style-priority:63;
846        mso-style-unhide:no;
847        mso-ansi-font-weight:bold;
848        mso-bidi-font-weight:bold;}
849table.MsoTableMediumShading1Accent4OddColumn
850        {mso-style-name:"Medium Shading 1 - Accent 4";
851        mso-table-condition:odd-column;
852        mso-style-priority:63;
853        mso-style-unhide:no;
854        mso-tstyle-shading:#DFD8E8;
855        mso-tstyle-shading-themecolor:accent4;
856        mso-tstyle-shading-themetint:63;}
857table.MsoTableMediumShading1Accent4OddRow
858        {mso-style-name:"Medium Shading 1 - Accent 4";
859        mso-table-condition:odd-row;
860        mso-style-priority:63;
861        mso-style-unhide:no;
862        mso-tstyle-shading:#DFD8E8;
863        mso-tstyle-shading-themecolor:accent4;
864        mso-tstyle-shading-themetint:63;
865        mso-tstyle-border-insideh:cell-none;
866        mso-tstyle-border-insidev:cell-none;}
867table.MsoTableMediumShading1Accent4EvenRow
868        {mso-style-name:"Medium Shading 1 - Accent 4";
869        mso-table-condition:even-row;
870        mso-style-priority:63;
871        mso-style-unhide:no;
872        mso-tstyle-border-insideh:cell-none;
873        mso-tstyle-border-insidev:cell-none;}
874table.MsoTableMediumGrid2Accent4
875        {mso-style-name:"Medium Grid 2 - Accent 4";
876        mso-tstyle-rowband-size:1;
877        mso-tstyle-colband-size:1;
878        mso-style-priority:68;
879        mso-style-unhide:no;
880        border:solid #8064A2 1.0pt;
881        mso-border-themecolor:accent4;
882        mso-padding-alt:0in 5.4pt 0in 5.4pt;
883        mso-border-insideh:1.0pt solid #8064A2;
884        mso-border-insideh-themecolor:accent4;
885        mso-border-insidev:1.0pt solid #8064A2;
886        mso-border-insidev-themecolor:accent4;
887        mso-tstyle-shading:#DFD8E8;
888        mso-tstyle-shading-themecolor:accent4;
889        mso-tstyle-shading-themetint:63;
890        mso-para-margin:0in;
891        mso-para-margin-bottom:.0001pt;
892        mso-pagination:widow-orphan;
893        font-size:10.0pt;
894        font-family:Calibri;
895        mso-ascii-font-family:Calibri;
896        mso-ascii-theme-font:major-latin;
897        mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
898        mso-fareast-theme-font:major-fareast;
899        mso-hansi-font-family:Calibri;
900        mso-hansi-theme-font:major-latin;
901        mso-bidi-font-family:"Times New Roman";
902        mso-bidi-theme-font:major-bidi;
903        color:black;
904        mso-themecolor:text1;}
905table.MsoTableMediumGrid2Accent4FirstRow
906        {mso-style-name:"Medium Grid 2 - Accent 4";
907        mso-table-condition:first-row;
908        mso-style-priority:68;
909        mso-style-unhide:no;
910        mso-tstyle-shading:#F2EFF6;
911        mso-tstyle-shading-themecolor:accent4;
912        mso-tstyle-shading-themetint:25;
913        color:black;
914        mso-themecolor:text1;
915        mso-ansi-font-weight:bold;
916        mso-bidi-font-weight:bold;}
917table.MsoTableMediumGrid2Accent4LastRow
918        {mso-style-name:"Medium Grid 2 - Accent 4";
919        mso-table-condition:last-row;
920        mso-style-priority:68;
921        mso-style-unhide:no;
922        mso-tstyle-shading:white;
923        mso-tstyle-shading-themecolor:background1;
924        mso-tstyle-border-top:1.5pt solid black;
925        mso-tstyle-border-top-themecolor:text1;
926        mso-tstyle-border-left:cell-none;
927        mso-tstyle-border-bottom:cell-none;
928        mso-tstyle-border-right:cell-none;
929        mso-tstyle-border-insideh:cell-none;
930        mso-tstyle-border-insidev:cell-none;
931        color:black;
932        mso-themecolor:text1;
933        mso-ansi-font-weight:bold;
934        mso-bidi-font-weight:bold;}
935table.MsoTableMediumGrid2Accent4FirstCol
936        {mso-style-name:"Medium Grid 2 - Accent 4";
937        mso-table-condition:first-column;
938        mso-style-priority:68;
939        mso-style-unhide:no;
940        mso-tstyle-shading:white;
941        mso-tstyle-shading-themecolor:background1;
942        mso-tstyle-border-top:cell-none;
943        mso-tstyle-border-left:cell-none;
944        mso-tstyle-border-bottom:cell-none;
945        mso-tstyle-border-right:cell-none;
946        mso-tstyle-border-insideh:cell-none;
947        mso-tstyle-border-insidev:cell-none;
948        color:black;
949        mso-themecolor:text1;
950        mso-ansi-font-weight:bold;
951        mso-bidi-font-weight:bold;}
952table.MsoTableMediumGrid2Accent4LastCol
953        {mso-style-name:"Medium Grid 2 - Accent 4";
954        mso-table-condition:last-column;
955        mso-style-priority:68;
956        mso-style-unhide:no;
957        mso-tstyle-shading:#E5DFEC;
958        mso-tstyle-shading-themecolor:accent4;
959        mso-tstyle-shading-themetint:51;
960        mso-tstyle-border-top:cell-none;
961        mso-tstyle-border-left:cell-none;
962        mso-tstyle-border-bottom:cell-none;
963        mso-tstyle-border-right:cell-none;
964        mso-tstyle-border-insideh:cell-none;
965        mso-tstyle-border-insidev:cell-none;
966        color:black;
967        mso-themecolor:text1;
968        mso-ansi-font-weight:normal;
969        mso-bidi-font-weight:normal;}
970table.MsoTableMediumGrid2Accent4OddColumn
971        {mso-style-name:"Medium Grid 2 - Accent 4";
972        mso-table-condition:odd-column;
973        mso-style-priority:68;
974        mso-style-unhide:no;
975        mso-tstyle-shading:#BFB1D0;
976        mso-tstyle-shading-themecolor:accent4;
977        mso-tstyle-shading-themetint:127;}
978table.MsoTableMediumGrid2Accent4OddRow
979        {mso-style-name:"Medium Grid 2 - Accent 4";
980        mso-table-condition:odd-row;
981        mso-style-priority:68;
982        mso-style-unhide:no;
983        mso-tstyle-shading:#BFB1D0;
984        mso-tstyle-shading-themecolor:accent4;
985        mso-tstyle-shading-themetint:127;
986        mso-tstyle-border-insideh:.75pt solid #8064A2;
987        mso-tstyle-border-insideh-themecolor:accent4;
988        mso-tstyle-border-insidev:.75pt solid #8064A2;
989        mso-tstyle-border-insidev-themecolor:accent4;}
990table.MsoTableMediumGrid2Accent4NWCell
991        {mso-style-name:"Medium Grid 2 - Accent 4";
992        mso-table-condition:nw-cell;
993        mso-style-priority:68;
994        mso-style-unhide:no;
995        mso-tstyle-shading:white;
996        mso-tstyle-shading-themecolor:background1;}
997table.MsoTableMediumGrid3Accent4
998        {mso-style-name:"Medium Grid 3 - Accent 4";
999        mso-tstyle-rowband-size:1;
1000        mso-tstyle-colband-size:1;
1001        mso-style-priority:69;
1002        mso-style-unhide:no;
1003        border:solid white 1.0pt;
1004        mso-border-themecolor:background1;
1005        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1006        mso-border-insideh:.75pt solid white;
1007        mso-border-insideh-themecolor:background1;
1008        mso-border-insidev:.75pt solid white;
1009        mso-border-insidev-themecolor:background1;
1010        mso-tstyle-shading:#DFD8E8;
1011        mso-tstyle-shading-themecolor:accent4;
1012        mso-tstyle-shading-themetint:63;
1013        mso-para-margin:0in;
1014        mso-para-margin-bottom:.0001pt;
1015        mso-pagination:widow-orphan;
1016        font-size:10.0pt;
1017        font-family:Cambria;}
1018table.MsoTableMediumGrid3Accent4FirstRow
1019        {mso-style-name:"Medium Grid 3 - Accent 4";
1020        mso-table-condition:first-row;
1021        mso-style-priority:69;
1022        mso-style-unhide:no;
1023        mso-tstyle-shading:#8064A2;
1024        mso-tstyle-shading-themecolor:accent4;
1025        mso-tstyle-border-top:1.0pt solid white;
1026        mso-tstyle-border-top-themecolor:background1;
1027        mso-tstyle-border-left:1.0pt solid white;
1028        mso-tstyle-border-left-themecolor:background1;
1029        mso-tstyle-border-bottom:3.0pt solid white;
1030        mso-tstyle-border-bottom-themecolor:background1;
1031        mso-tstyle-border-right:1.0pt solid white;
1032        mso-tstyle-border-right-themecolor:background1;
1033        mso-tstyle-border-insideh:cell-none;
1034        mso-tstyle-border-insidev:1.0pt solid white;
1035        mso-tstyle-border-insidev-themecolor:background1;
1036        color:white;
1037        mso-themecolor:background1;
1038        mso-ansi-font-weight:bold;
1039        mso-bidi-font-weight:bold;
1040        mso-ansi-font-style:normal;
1041        mso-bidi-font-style:normal;}
1042table.MsoTableMediumGrid3Accent4LastRow
1043        {mso-style-name:"Medium Grid 3 - Accent 4";
1044        mso-table-condition:last-row;
1045        mso-style-priority:69;
1046        mso-style-unhide:no;
1047        mso-tstyle-shading:#8064A2;
1048        mso-tstyle-shading-themecolor:accent4;
1049        mso-tstyle-border-top:3.0pt solid white;
1050        mso-tstyle-border-top-themecolor:background1;
1051        mso-tstyle-border-left:1.0pt solid white;
1052        mso-tstyle-border-left-themecolor:background1;
1053        mso-tstyle-border-bottom:1.0pt solid white;
1054        mso-tstyle-border-bottom-themecolor:background1;
1055        mso-tstyle-border-right:1.0pt solid white;
1056        mso-tstyle-border-right-themecolor:background1;
1057        mso-tstyle-border-insideh:cell-none;
1058        mso-tstyle-border-insidev:1.0pt solid white;
1059        mso-tstyle-border-insidev-themecolor:background1;
1060        color:white;
1061        mso-themecolor:background1;
1062        mso-ansi-font-weight:bold;
1063        mso-bidi-font-weight:bold;
1064        mso-ansi-font-style:normal;
1065        mso-bidi-font-style:normal;}
1066table.MsoTableMediumGrid3Accent4FirstCol
1067        {mso-style-name:"Medium Grid 3 - Accent 4";
1068        mso-table-condition:first-column;
1069        mso-style-priority:69;
1070        mso-style-unhide:no;
1071        mso-tstyle-shading:#8064A2;
1072        mso-tstyle-shading-themecolor:accent4;
1073        mso-tstyle-border-left:1.0pt solid white;
1074        mso-tstyle-border-left-themecolor:background1;
1075        mso-tstyle-border-right:3.0pt solid white;
1076        mso-tstyle-border-right-themecolor:background1;
1077        mso-tstyle-border-insideh:cell-none;
1078        mso-tstyle-border-insidev:cell-none;
1079        color:white;
1080        mso-themecolor:background1;
1081        mso-ansi-font-weight:bold;
1082        mso-bidi-font-weight:bold;
1083        mso-ansi-font-style:normal;
1084        mso-bidi-font-style:normal;}
1085table.MsoTableMediumGrid3Accent4LastCol
1086        {mso-style-name:"Medium Grid 3 - Accent 4";
1087        mso-table-condition:last-column;
1088        mso-style-priority:69;
1089        mso-style-unhide:no;
1090        mso-tstyle-shading:#8064A2;
1091        mso-tstyle-shading-themecolor:accent4;
1092        mso-tstyle-border-top:cell-none;
1093        mso-tstyle-border-left:3.0pt solid white;
1094        mso-tstyle-border-left-themecolor:background1;
1095        mso-tstyle-border-bottom:cell-none;
1096        mso-tstyle-border-right:cell-none;
1097        mso-tstyle-border-insideh:cell-none;
1098        mso-tstyle-border-insidev:cell-none;
1099        color:white;
1100        mso-themecolor:background1;
1101        mso-ansi-font-weight:bold;
1102        mso-bidi-font-weight:bold;
1103        mso-ansi-font-style:normal;
1104        mso-bidi-font-style:normal;}
1105table.MsoTableMediumGrid3Accent4OddColumn
1106        {mso-style-name:"Medium Grid 3 - Accent 4";
1107        mso-table-condition:odd-column;
1108        mso-style-priority:69;
1109        mso-style-unhide:no;
1110        mso-tstyle-shading:#BFB1D0;
1111        mso-tstyle-shading-themecolor:accent4;
1112        mso-tstyle-shading-themetint:127;
1113        mso-tstyle-border-top:1.0pt solid white;
1114        mso-tstyle-border-top-themecolor:background1;
1115        mso-tstyle-border-left:1.0pt solid white;
1116        mso-tstyle-border-left-themecolor:background1;
1117        mso-tstyle-border-bottom:1.0pt solid white;
1118        mso-tstyle-border-bottom-themecolor:background1;
1119        mso-tstyle-border-right:1.0pt solid white;
1120        mso-tstyle-border-right-themecolor:background1;
1121        mso-tstyle-border-insideh:cell-none;
1122        mso-tstyle-border-insidev:cell-none;}
1123table.MsoTableMediumGrid3Accent4OddRow
1124        {mso-style-name:"Medium Grid 3 - Accent 4";
1125        mso-table-condition:odd-row;
1126        mso-style-priority:69;
1127        mso-style-unhide:no;
1128        mso-tstyle-shading:#BFB1D0;
1129        mso-tstyle-shading-themecolor:accent4;
1130        mso-tstyle-shading-themetint:127;
1131        mso-tstyle-border-top:1.0pt solid white;
1132        mso-tstyle-border-top-themecolor:background1;
1133        mso-tstyle-border-left:1.0pt solid white;
1134        mso-tstyle-border-left-themecolor:background1;
1135        mso-tstyle-border-bottom:1.0pt solid white;
1136        mso-tstyle-border-bottom-themecolor:background1;
1137        mso-tstyle-border-right:1.0pt solid white;
1138        mso-tstyle-border-right-themecolor:background1;
1139        mso-tstyle-border-insideh:1.0pt solid white;
1140        mso-tstyle-border-insideh-themecolor:background1;
1141        mso-tstyle-border-insidev:1.0pt solid white;
1142        mso-tstyle-border-insidev-themecolor:background1;}
1143</style>
1144<![endif]--><!--[if gte mso 9]><xml>
1145 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1146</xml><![endif]--><!--[if gte mso 9]><xml>
1147 <o:shapelayout v:ext="edit">
1148  <o:idmap v:ext="edit" data="1"/>
1149 </o:shapelayout></xml><![endif]-->
1150</head>
1151
1152<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1153
1154<div class=WordSection1>
1155
1156<h2><span class=SpellE>Fluoroapatite</span> GSAS/EXPGUI Example</h2>
1157
1158<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1159
1160<p class=MsoNormal>This example uses a fits the structure of <span
1161class=SpellE><span class=GramE>fluoroapatite</span></span><span class=GramE> <span
1162style="mso-spacerun:yes">&nbsp;</span>to</span> laboratory x-ray data.<span
1163style="mso-spacerun:yes">&nbsp; </span>Se<span style='mso-fareast-font-family:
1164"Times New Roman"'>e <a
1165href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/browser/tutorials/tutorial4"><span
1166class=icon><span style='color:blue'>https://subversion.xor.aps.anl.gov/trac/EXPGUI/browser/tutorials/tutorial4</span></span></a>
1167to download the three files needed to work through this example (FAP.GSA, <span
1168class=SpellE>FAP.cif</span>, INST_XRY.PRM) one at time (To download, click on
1169the file and then use at bottom of page &quot;Download in other formats:&quot;
1170Original Format to start the download). Or, click on <a
1171href="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial4/FAP.zip">https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial4/FAP.zip</a>
1172to download four files (FAP.GSA, <span class=SpellE>FAP.cif</span>, INST_XRY.PRM
1173plus FapatitleExample.pdf) one at <span class=SpellE>at</span> time.</span></p>
1174
1175<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1176
1177<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
1178 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
1179 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1180 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
1181  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
1182  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
1183  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
1184  0in 5.4pt 0in 5.4pt'>
1185  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
1186  mso-themecolor:background1'>Step 1. Start EXPGUI<o:p></o:p></span></b></p>
1187  </td>
1188 </tr>
1189</table>
1190
1191<p class=MsoNormal>Starting EXPGUI is different on different operating systems,
1192but once EXPGUI is started, the window below is displayed:</p>
1193
1194<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1195 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1196 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1197 <v:stroke joinstyle="miter"/>
1198 <v:formulas>
1199  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1200  <v:f eqn="sum @0 1 0"/>
1201  <v:f eqn="sum 0 0 @1"/>
1202  <v:f eqn="prod @2 1 2"/>
1203  <v:f eqn="prod @3 21600 pixelWidth"/>
1204  <v:f eqn="prod @3 21600 pixelHeight"/>
1205  <v:f eqn="sum @0 0 1"/>
1206  <v:f eqn="prod @6 1 2"/>
1207  <v:f eqn="prod @7 21600 pixelWidth"/>
1208  <v:f eqn="sum @8 21600 0"/>
1209  <v:f eqn="prod @7 21600 pixelHeight"/>
1210  <v:f eqn="sum @10 21600 0"/>
1211 </v:formulas>
1212 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1213 <o:lock v:ext="edit" aspectratio="t"/>
1214</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75"
1215 style='width:404pt;height:291pt;visibility:visible;mso-wrap-style:square'>
1216 <v:imagedata src="FapatitleExample_files/image001.png" o:title=""/>
1217</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=293
1218src="FapatitleExample_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1219
1220<p class=MsoNormal>Here, enter a name for the experiment file (your
1221choice).<span style="mso-spacerun:yes">&nbsp; </span>Press <b style='mso-bidi-font-weight:
1222normal'>Read</b>. Since this is a file we want to create as new, rather than
1223one exists, we get a warning box:</p>
1224
1225<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1226 id="Picture_x0020_2" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:404pt;
1227 height:122pt;visibility:visible;mso-wrap-style:square'>
1228 <v:imagedata src="FapatitleExample_files/image003.png" o:title=""/>
1229</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=124
1230src="FapatitleExample_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1231
1232<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Create</b> and
1233enter an arbitrary title (for your own use) in the next window:</p>
1234
1235<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1236 id="Picture_x0020_3" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:402pt;
1237 height:106pt;visibility:visible;mso-wrap-style:square'>
1238 <v:imagedata src="FapatitleExample_files/image005.png" o:title=""/>
1239</v:shape><![endif]--><![if !vml]><img border=0 width=404 height=108
1240src="FapatitleExample_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1241
1242<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Continue</b>.
1243EXPGUI then opens the main window (see below) and brings you to the phase panel
1244(this is a hint as to what you need to do). Note that almost all other tabs are
1245disabled (also a hint).</p>
1246
1247<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1248 id="Picture_x0020_4" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:445pt;
1249 height:306pt;visibility:visible;mso-wrap-style:square'>
1250 <v:imagedata src="FapatitleExample_files/image007.png" o:title=""/>
1251</v:shape><![endif]--><![if !vml]><img border=0 width=447 height=308
1252src="FapatitleExample_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1253
1254<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
1255 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
1256 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1257 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
1258  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
1259  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
1260  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
1261  0in 5.4pt 0in 5.4pt'>
1262  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
1263  mso-themecolor:background1'>Step 2. Add a Phase to the Experiment<o:p></o:p></span></b></p>
1264  </td>
1265 </tr>
1266</table>
1267
1268<p class=MsoNormal>Now press <b style='mso-bidi-font-weight:normal'>Add Phase</b>
1269to enter the structural information. Note that we are going to read a cell and
1270atoms in one step, but this can be done in multiple steps. This information can
1271be read from a file or be typed into windows. </p>
1272
1273<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1274 id="Picture_x0020_5" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:433pt;
1275 height:128pt;visibility:visible;mso-wrap-style:square'>
1276 <v:imagedata src="FapatitleExample_files/image009.png" o:title=""/>
1277</v:shape><![endif]--><![if !vml]><img border=0 width=435 height=130
1278src="FapatitleExample_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1279
1280<p class=MsoNormal>Here we read from a CIF file by changing <span class=SpellE><b
1281style='mso-bidi-font-weight:normal'>PowderCell</b></span><b style='mso-bidi-font-weight:
1282normal'> .CEL file</b> to <b style='mso-bidi-font-weight:normal'>Crystallographic
1283Information File (CIF)</b>. This brings up a window where we can select the CIF
1284file (note this window will appear different depending on the operating
1285system):</p>
1286
1287<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1288 id="Picture_x0020_6" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:388pt;
1289 height:196pt;visibility:visible;mso-wrap-style:square'>
1290 <v:imagedata src="FapatitleExample_files/image011.png" o:title=""/>
1291</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=198
1292src="FapatitleExample_files/image012.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1293
1294<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Open</b>.
1295Lattice/space group information is loaded into the previous window for us:</p>
1296
1297<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1298 id="Picture_x0020_7" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:450pt;
1299 height:127pt;visibility:visible;mso-wrap-style:square'>
1300 <v:imagedata src="FapatitleExample_files/image013.png" o:title=""/>
1301</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=129
1302src="FapatitleExample_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1303
1304<p class=MsoNormal>Look this information over; it is not always correct &#8211;
1305particularly check the space group (at least one space is needed here between
1306the P and the 6, for example). Here all is OK so, press <b style='mso-bidi-font-weight:
1307normal'>Continue</b>. EXPGUI then shows the generated symmetry operations:</p>
1308
1309<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1310 id="Picture_x0020_8" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:394pt;
1311 height:278pt;visibility:visible;mso-wrap-style:square'>
1312 <v:imagedata src="FapatitleExample_files/image015.png" o:title=""/>
1313</v:shape><![endif]--><![if !vml]><img border=0 width=396 height=280
1314src="FapatitleExample_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1315
1316<p class=MsoNormal>It is a good idea to check these against the International
1317Tables Volume A. These are correct, so we press <b style='mso-bidi-font-weight:
1318normal'>Continue</b>. Next we need to add atoms. Since these were read from the
1319CIF, EXPGUI now opens a new window where we can see the atoms read from the
1320file:</p>
1321
1322<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1323style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1324 id="Picture_x0020_9" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:374pt;
1325 height:225pt;visibility:visible;mso-wrap-style:square'>
1326 <v:imagedata src="FapatitleExample_files/image017.png" o:title=""/>
1327</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=227
1328src="FapatitleExample_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1329
1330<p class=MsoNormal>Note that these <span class=SpellE>U<sub>iso</sub></span>
1331values are very large! This CIF must have them wrong. We can change them now by
1332typing in values, but instead we will deal with this later. The input is otherwise
1333OK, so press <b style='mso-bidi-font-weight:normal'>Add Atoms</b> to continue.
1334Now the <b style='mso-bidi-font-weight:normal'>Phase</b> panel has been filled
1335out with our first (and in this case, only) phase. Note we can now access the <b
1336style='mso-bidi-font-weight:normal'>Powder</b> panel. </p>
1337
1338<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
1339 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
1340 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1341 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
1342  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
1343  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
1344  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
1345  0in 5.4pt 0in 5.4pt'>
1346  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
1347  mso-themecolor:background1'>Step 3. Add a Powder Dataset to the Experiment<o:p></o:p></span></b></p>
1348  </td>
1349 </tr>
1350</table>
1351
1352<p class=MsoNormal>So lets do that, click on the <b style='mso-bidi-font-weight:
1353normal'>Powder</b> tab near the top to open the panel seen below. Now we will
1354add data (a histogram in GSAS jargon).</p>
1355
1356<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1357style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1358 id="Picture_x0020_10" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:419pt;
1359 height:289pt;visibility:visible;mso-wrap-style:square'>
1360 <v:imagedata src="FapatitleExample_files/image019.png" o:title=""/>
1361</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=291
1362src="FapatitleExample_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1363
1364<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Add New
1365Histogram</b> button (at bottom). The window below opens. Here we will enter
1366the data file name by pressing the <i style='mso-bidi-font-style:normal'>upper</i>
1367<b style='mso-bidi-font-weight:normal'>Select File</b> button</p>
1368
1369<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1370 id="Picture_x0020_11" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:338pt;
1371 height:199pt;visibility:visible;mso-wrap-style:square'>
1372 <v:imagedata src="FapatitleExample_files/image021.png" o:title=""/>
1373</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=201
1374src="FapatitleExample_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1375
1376<p class=MsoNormal>The file selection window opens. Select the FAP.GSA data
1377file:</p>
1378
1379<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1380 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:340pt;
1381 height:186pt;visibility:visible;mso-wrap-style:square'>
1382 <v:imagedata src="FapatitleExample_files/image023.png" o:title=""/>
1383</v:shape><![endif]--><![if !vml]><img border=0 width=342 height=188
1384src="FapatitleExample_files/image024.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1385
1386<p class=MsoNormal>Then press <b style='mso-bidi-font-weight:normal'>Open</b>. We
1387now need an instrument parameter file to specify the data type, to provide
1388default peak widths, etc. We will use a GSAS-distributed file for this. Press
1389the <i style='mso-bidi-font-style:normal'>lower</i> <b style='mso-bidi-font-weight:
1390normal'>Select File</b> button and select file INST_XRY.PRM</p>
1391
1392<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1393 id="Picture_x0020_13" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:319pt;
1394 height:193pt;visibility:visible;mso-wrap-style:square'>
1395 <v:imagedata src="FapatitleExample_files/image025.png" o:title=""/>
1396</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=195
1397src="FapatitleExample_files/image026.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1398
1399<p class=MsoNormal>Then press <b style='mso-bidi-font-weight:normal'>Open</b>.
1400You may get a warning that you can ignore (just press OK):</p>
1401
1402<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1403 id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:344pt;
1404 height:116pt;visibility:visible;mso-wrap-style:square'>
1405 <v:imagedata src="FapatitleExample_files/image027.png" o:title=""/>
1406</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=118
1407src="FapatitleExample_files/image028.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1408
1409<p class=MsoNormal>The powder histogram information is now ready to be added to
1410the experiment, but before we do that we might want to change the data limit to
1411use less data. One can use RAWPLOT to look at the data, but here letÕs use all the
1412data (to 130 degrees). </p>
1413
1414<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1415 id="Picture_x0020_15" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:388pt;
1416 height:236pt;visibility:visible;mso-wrap-style:square'>
1417 <v:imagedata src="FapatitleExample_files/image029.png" o:title=""/>
1418</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=238
1419src="FapatitleExample_files/image030.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1420
1421<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'>Add</b> button
1422to add the data.<span style="mso-spacerun:yes">&nbsp; </span>The data are read
1423into GSAS and the window is closed. We can now see that a data set is
1424referenced in the <b style='mso-bidi-font-weight:normal'>Powder</b> panel:</p>
1425
1426<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1427 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:448pt;
1428 height:314pt;visibility:visible;mso-wrap-style:square'>
1429 <v:imagedata src="FapatitleExample_files/image031.png" o:title=""/>
1430</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=316
1431src="FapatitleExample_files/image032.png" v:shapes="Picture_x0020_16"><![endif]><o:p></o:p></span></p>
1432
1433<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1434
1435<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
1436 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
1437 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1438 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
1439  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
1440  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
1441  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
1442  0in 5.4pt 0in 5.4pt'>
1443  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
1444  mso-themecolor:background1'>Step 4. Inspect the Computed Pattern<o:p></o:p></span></b></p>
1445  </td>
1446 </tr>
1447</table>
1448
1449<p class=MsoNormal>Before we do any refinements, we should see what the computed
1450pattern from our input parameters looks like. To prevent changes being made to
1451any <span class=SpellE>refinable</span> parameters, go to the <b
1452style='mso-bidi-font-weight:normal'>LS Controls</b> panel and set the <b
1453style='mso-bidi-font-weight:normal'>Number of Cycles</b> to 0 (middle of panel):</p>
1454
1455<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1456 id="Picture_x0020_17" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:444pt;
1457 height:309pt;visibility:visible;mso-wrap-style:square'>
1458 <v:imagedata src="FapatitleExample_files/image033.png" o:title=""/>
1459</v:shape><![endif]--><![if !vml]><img border=0 width=446 height=311
1460src="FapatitleExample_files/image034.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1461
1462<p class=MsoNormal>We now need to run POWPREF and GENLES. To start running the
1463first, press the <span class=SpellE><b style='mso-bidi-font-weight:normal'>powpref</b></span>
1464button on the toolbar near the panel top (it can also be run from the item found
1465on the Powder menu). A terminal window will pop up and show the following
1466output:</p>
1467
1468<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1469 id="Picture_x0020_18" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:454pt;
1470 height:315pt;visibility:visible;mso-wrap-style:square'>
1471 <v:imagedata src="FapatitleExample_files/image035.png" o:title=""/>
1472</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=317
1473src="FapatitleExample_files/image036.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1474
1475<p class=MsoNormal><span class=GramE>Press Enter in that window to continue,
1476which causes the EXPGUI window to be redisplayed.</span> Running POWPREF makes
1477some minor changes to the EXP file, which causes the window below to be
1478displayed on top of the EXPGUI window. In this case, either answer works, since
1479the changes are so minor, but to load the revised file into EXPGUI, press <b
1480style='mso-bidi-font-weight:normal'>Load New</b>, which is the usual action.</p>
1481
1482<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1043" type="#_x0000_t75"
1483 style='width:318pt;height:178pt'>
1484 <v:imagedata src="FapatitleExample_files/image037.png" o:title=""/>
1485</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=180
1486src="FapatitleExample_files/image038.png" v:shapes="_x0000_i1043"><![endif]></p>
1487
1488<p class=MsoNormal>Then press the <span class=SpellE><b style='mso-bidi-font-weight:
1489normal'>genles</b></span> toolbar button to start that program. With 0 cycles,
1490it will only compute the powder intensities, but not refine any parameters. The
1491summary output from the program is shown below. The complete output is placed
1492in the .LST file (which can be viewed with the <span class=SpellE><b
1493style='mso-bidi-font-weight:normal'>lstview</b></span> toolbar button &#8211;
1494an optional exercise for the reader.)</p>
1495
1496<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1044" type="#_x0000_t75"
1497 style='width:410pt;height:286pt'>
1498 <v:imagedata src="FapatitleExample_files/image039.png" o:title=""/>
1499</v:shape><![endif]--><![if !vml]><img border=0 width=412 height=288
1500src="FapatitleExample_files/image040.png" v:shapes="_x0000_i1044"><![endif]></p>
1501
1502<p class=MsoNormal>As before press Enter in the terminal window and then <b
1503style='mso-bidi-font-weight:normal'>Load New</b> in the next window. Now press
1504the <span class=SpellE><b style='mso-bidi-font-weight:normal'>liveplot</b></span>
1505toolbar button to see a plot. We see the plotted data as below, but note there
1506is no computed intensity (shown by a red line that is covered by the green line
1507for background). </p>
1508
1509<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1045" type="#_x0000_t75"
1510 style='width:450pt;height:451pt'>
1511 <v:imagedata src="FapatitleExample_files/image041.png" o:title=""/>
1512</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=453
1513src="FapatitleExample_files/image042.png" v:shapes="_x0000_i1045"><![endif]></p>
1514
1515<p class=MsoNormal>We can zoom in on a section of the pattern by dragging a box
1516by pressing the left mouse button in one corner of the box and dragging the
1517mouse to the opposite corner. (Click with the right mouse button to zoom out;
1518on mac X11 settings determine what one needs to do to simulate this). <span
1519class=GramE>f</span> we zoom in enough, as below, we see that there are
1520computed intensities, but they are very weak. The max is computed with perhaps
152150 counts, while the raw data have 20,000 counts.</p>
1522
1523<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1046" type="#_x0000_t75"
1524 style='width:445pt;height:446pt'>
1525 <v:imagedata src="FapatitleExample_files/image043.png" o:title=""/>
1526</v:shape><![endif]--><![if !vml]><img border=0 width=447 height=448
1527src="FapatitleExample_files/image044.png" v:shapes="_x0000_i1046"><![endif]></p>
1528
1529<p class=MsoNormal>While we could try to refine the scale factor the fit is so
1530poor this might not work if any other variables are included. Instead, lets
1531instead manually change the scale factor to be a factor of 400 (20,000/50) larger.
1532One the <b style='mso-bidi-font-weight:normal'>Scaling</b> panel we see the <b
1533style='mso-bidi-font-weight:normal'>Scale Factor</b> is currently 1, so we set
1534it to 400, as below: </p>
1535
1536<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1047" type="#_x0000_t75"
1537 style='width:470pt;height:355pt'>
1538 <v:imagedata src="FapatitleExample_files/image045.png" o:title=""/>
1539</v:shape><![endif]--><![if !vml]><img border=0 width=472 height=357
1540src="FapatitleExample_files/image046.png" v:shapes="_x0000_i1047"><![endif]></p>
1541
1542<p class=MsoNormal>We then rerun GENLES by pressing the <span class=SpellE><b
1543style='mso-bidi-font-weight:normal'>genles</b></span> <span class=GramE>button,</span>
1544we press Enter and <b style='mso-bidi-font-weight:normal'>Load New</b> as
1545before. The <span class=SpellE>Liveplot</span> window automatically updates to
1546show us the new plot as below:</p>
1547
1548<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1048" type="#_x0000_t75"
1549 style='width:426pt;height:430pt'>
1550 <v:imagedata src="FapatitleExample_files/image047.png" o:title=""/>
1551</v:shape><![endif]--><![if !vml]><img border=0 width=428 height=432
1552src="FapatitleExample_files/image048.png" v:shapes="_x0000_i1048"><![endif]></p>
1553
1554<p class=MsoNormal>Or when we zoom out:</p>
1555
1556<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1049" type="#_x0000_t75"
1557 style='width:430pt;height:431pt'>
1558 <v:imagedata src="FapatitleExample_files/image049.png" o:title=""/>
1559</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=433
1560src="FapatitleExample_files/image050.png" v:shapes="_x0000_i1049"><![endif]></p>
1561
1562<p class=MsoNormal>Note that observed and computed peaks are more or less
1563lining up. This means the unit cell parameters are close enough to start with.
1564Note however that the computed intensities fall off way too fast. This is due
1565to the <span class=SpellE>U<sub>iso</sub></span> <span class=GramE>values</span>
1566we input being too high as was noted before. Lets change them. Select the <b
1567style='mso-bidi-font-weight:normal'>Phase</b> panel, <span class=GramE>then</span>
1568drag the mouse to select all input atoms as below:</p>
1569
1570<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1050" type="#_x0000_t75"
1571 style='width:476pt;height:361pt'>
1572 <v:imagedata src="FapatitleExample_files/image051.png" o:title=""/>
1573</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=363
1574src="FapatitleExample_files/image052.png" v:shapes="_x0000_i1050"><![endif]></p>
1575
1576<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Modify Atoms</b>
1577button near the bottom of the <b style='mso-bidi-font-weight:normal'>Phase </b>panel.
1578LetÕs put in a quite small value for <span class=SpellE>U<sub>iso</sub></span>
1579of 0.01. Do this by entering 0.01 for the <span class=SpellE><b
1580style='mso-bidi-font-weight:normal'>Uiso</b></span><b style='mso-bidi-font-weight:
1581normal'> or <span class=SpellE>Uequiv</span></b> value in the new window.</p>
1582
1583<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1051" type="#_x0000_t75"
1584 style='width:270pt;height:402pt'>
1585 <v:imagedata src="FapatitleExample_files/image053.png" o:title=""/>
1586</v:shape><![endif]--><![if !vml]><img border=0 width=272 height=404
1587src="FapatitleExample_files/image054.png" v:shapes="_x0000_i1051"><![endif]></p>
1588
1589<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Set U</b> button
1590just below and then press the <b style='mso-bidi-font-weight:normal'>Close</b>
1591button. Note the <span class=SpellE>U<sub>iso</sub></span> values are now
1592changed on the <b style='mso-bidi-font-weight:normal'>Phase</b> panel:</p>
1593
1594<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1052" type="#_x0000_t75"
1595 style='width:472pt;height:357pt'>
1596 <v:imagedata src="FapatitleExample_files/image055.png" o:title=""/>
1597</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=359
1598src="FapatitleExample_files/image056.png" v:shapes="_x0000_i1052"><![endif]></p>
1599
1600<p class=MsoNormal>To see the effect on the intensities, <span class=SpellE>recompute</span>
1601them using GENLES, as before (press the <span class=SpellE><b style='mso-bidi-font-weight:
1602normal'>genles</b></span> buttonÉ). <span class=SpellE>Liveplot</span> now
1603shows much better agreement with intensities, though now our scale factor is now
1604too big. </p>
1605
1606<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1053" type="#_x0000_t75"
1607 style='width:434pt;height:435pt'>
1608 <v:imagedata src="FapatitleExample_files/image057.png" o:title=""/>
1609</v:shape><![endif]--><![if !vml]><img border=0 width=436 height=437
1610src="FapatitleExample_files/image058.png" v:shapes="_x0000_i1053"><![endif]></p>
1611
1612<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1613
1614<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
1615 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
1616 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1617 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
1618  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
1619  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
1620  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
1621  0in 5.4pt 0in 5.4pt'>
1622  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
1623  mso-themecolor:background1'>Step 5. Start Refining Parameters<o:p></o:p></span></b></p>
1624  </td>
1625 </tr>
1626</table>
1627
1628<p class=MsoNormal>The agreement between observed and computed parameters is
1629now good enough that we can start refining the model to better fit the data. First
1630change the <b style='mso-bidi-font-weight:normal'>Number of Cycles</b> to 3, on
1631the <b style='mso-bidi-font-weight:normal'>LS Controls</b> panel as below, so
1632that GENLES will optimize selected parameters when it is run.</p>
1633
1634<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1054" type="#_x0000_t75"
1635 style='width:464pt;height:351pt'>
1636 <v:imagedata src="FapatitleExample_files/image059.png" o:title=""/>
1637</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=353
1638src="FapatitleExample_files/image060.png" v:shapes="_x0000_i1054"><![endif]></p>
1639
1640<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'>Refine Cell</b>
1641checkbox on the <b style='mso-bidi-font-weight:normal'>Phase</b> panel, as
1642below, so that pair of parameters (<i style='mso-bidi-font-style:normal'>a</i>=<i
1643style='mso-bidi-font-style:normal'>b</i> and <i style='mso-bidi-font-style:
1644normal'>c</i>) can be refined.</p>
1645
1646<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1055" type="#_x0000_t75"
1647 style='width:464pt;height:351pt'>
1648 <v:imagedata src="FapatitleExample_files/image061.png" o:title=""/>
1649</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=353
1650src="FapatitleExample_files/image062.png" v:shapes="_x0000_i1055"><![endif]></p>
1651
1652<p class=MsoNormal>My preference is to use the simplest background function,
1653which is type 1 and start with a small number of background parameters. On the <b
1654style='mso-bidi-font-weight:normal'>Powder</b> panel, change the background to
1655type 1 with six parameters by pressing the <b style='mso-bidi-font-weight:normal'>Edit
1656Background</b> button (in background box near top-middle). This opens the Edit <span
1657class=GramE>Background <span style="mso-spacerun:yes">&nbsp;</span>window</span>
1658shown below. On it select <b style='mso-bidi-font-weight:normal'>Function Type</b>
1659from the drop down list as 1, and the <b style='mso-bidi-font-weight:normal'>Number
1660of Terms</b> as 6. </p>
1661
1662<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1056" type="#_x0000_t75"
1663 style='width:366pt;height:127pt'>
1664 <v:imagedata src="FapatitleExample_files/image063.png" o:title=""/>
1665</v:shape><![endif]--><![if !vml]><img border=0 width=368 height=129
1666src="FapatitleExample_files/image064.png" v:shapes="_x0000_i1056"><![endif]></p>
1667
1668<p class=MsoNormal>Then press the <b style='mso-bidi-font-weight:normal'>Continue</b>
1669button at the bottom. This closes the Edit Background window. On the <b
1670style='mso-bidi-font-weight:normal'>Powder</b> panel, confirm that <b
1671style='mso-bidi-font-weight:normal'>Refine background</b> checkbox is selected
1672so that the 6 background terms will be refined. </p>
1673
1674<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1057" type="#_x0000_t75"
1675 style='width:470pt;height:356pt'>
1676 <v:imagedata src="FapatitleExample_files/image065.png" o:title=""/>
1677</v:shape><![endif]--><![if !vml]><img border=0 width=472 height=358
1678src="FapatitleExample_files/image066.png" v:shapes="_x0000_i1057"><![endif]></p>
1679
1680<p class=MsoNormal>Now lets refine by pressing the <span class=SpellE><b
1681style='mso-bidi-font-weight:normal'>genles</b></span> button. The output from
1682GENLES, shown below as with the beginning and end in different windows shows
1683the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1684color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
1685dropping from 6813 to 74. This is a huge improvement in the fit achieved by
1686optimizing 9 variables, as noted on the output. The 9 variables are the 2 cell
1687parameters, 1 scale factor and 6 background values. <sup><span
1688style='mso-bidi-font-size:12.0pt'><o:p></o:p></span></sup></p>
1689
1690<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1058" type="#_x0000_t75"
1691 style='width:427pt;height:297pt'>
1692 <v:imagedata src="FapatitleExample_files/image067.png" o:title=""/>
1693</v:shape><![endif]--><![if !vml]><img border=0 width=429 height=299
1694src="FapatitleExample_files/image068.png" v:shapes="_x0000_i1058"><![endif]><!--[if gte vml 1]><v:shape
1695 id="_x0000_i1059" type="#_x0000_t75" style='width:428pt;height:298pt'>
1696 <v:imagedata src="FapatitleExample_files/image069.png" o:title=""/>
1697</v:shape><![endif]--><![if !vml]><img border=0 width=430 height=300
1698src="FapatitleExample_files/image070.png" v:shapes="_x0000_i1059"><![endif]></p>
1699
1700<p class=MsoNormal><span class=SpellE>Liveplot</span> will also show the fit
1701looks better, as below. </p>
1702
1703<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1060" type="#_x0000_t75"
1704 style='width:358pt;height:359pt'>
1705 <v:imagedata src="FapatitleExample_files/image071.png" o:title=""/>
1706</v:shape><![endif]--><![if !vml]><img border=0 width=360 height=361
1707src="FapatitleExample_files/image072.png" v:shapes="_x0000_i1060"><![endif]></p>
1708
1709<p class=MsoNormal>Since the cell dimensions have changed a fair amount, it is
1710a good idea to rerun <span class=SpellE>powpref</span> and <span class=SpellE>genles</span>
1711again. After that <b style='mso-bidi-font-weight:normal'><span
1712style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1713style='mso-bidi-font-size:12.0pt'>2</span></sup> drops to 61.</p>
1714
1715<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1716
1717<p class=MsoNormal>The question then becomes, what aspect of the fit is causing
1718the biggest contribution to the differences between the observed and computed
1719pattern. Zooming in on the pattern in <span class=SpellE>liveplot</span> shows
1720the match is not too bad. The peak shape is a bit narrow, but does not seem
1721like the major problem, see below. </p>
1722
1723<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1061" type="#_x0000_t75"
1724 style='width:369pt;height:371pt'>
1725 <v:imagedata src="FapatitleExample_files/image073.png" o:title=""/>
1726</v:shape><![endif]--><![if !vml]><img border=0 width=371 height=373
1727src="FapatitleExample_files/image074.png" v:shapes="_x0000_i1061"><![endif]></p>
1728
1729<p class=MsoNormal>However, clearly there are some significant differences in
1730intensities, so perhaps refining structural parameters might help. To do this,
1731select to refine the atom positions (as allowed by symmetry) and <span
1732class=SpellE>Uiso</span> values by going to the <b style='mso-bidi-font-weight:
1733normal'>Phase</b> panel and selecting all atoms, as before, but this time click
1734on the <b style='mso-bidi-font-weight:normal'>X</b> and <b style='mso-bidi-font-weight:
1735normal'>F</b> <span class=SpellE>checkbuttons</span> (at the bottom left of the
1736panel). The X option refines all coordinates that are not constrained by
1737symmetry; the U option varies <span class=SpellE>U<sub>iso</sub></span> values
1738(and <span class=SpellE>U<sub>ij</sub></span> as allowed by symmetry for
1739anisotropic atoms). This is shown below. Note that if this structure were a bit
1740more complex, we might have initially grouped some <span class=SpellE>U<sub>iso</sub></span>
1741values or only varied some of the heavy atoms, but 7 atoms, some on special positions
1742is not that complex and these data go to quite high angle for lab data.</p>
1743
1744<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1062" type="#_x0000_t75"
1745 style='width:459pt;height:347pt'>
1746 <v:imagedata src="FapatitleExample_files/image075.png" o:title=""/>
1747</v:shape><![endif]--><![if !vml]><img border=0 width=461 height=349
1748src="FapatitleExample_files/image076.png" v:shapes="_x0000_i1062"><![endif]></p>
1749
1750<p class=MsoNormal>Press <span class=SpellE>genles</span> to refine. The
1751agreement improves only a little bit, so this was not the biggest problem. </p>
1752
1753<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1754
1755<p class=MsoNormal>Now lets improve the peak shapes. The initial profile is not
1756fitting the tails of the pattern well (see the <span class=SpellE>liveplot</span>
1757example above), so letÕs refine the two <span class=SpellE>Lorentian</span>
1758terms LX and LY &#8211; but one at a time. <!--[if gte vml 1]><v:shape id="_x0000_i1063"
1759 type="#_x0000_t75" style='width:422pt;height:147pt'>
1760 <v:imagedata src="FapatitleExample_files/image077.png" o:title=""/>
1761</v:shape><![endif]--><![if !vml]><img border=0 width=424 height=149
1762src="FapatitleExample_files/image078.png" v:shapes="_x0000_i1063"><![endif]></p>
1763
1764<p class=MsoNormal>Click on <b style='mso-bidi-font-weight:normal'>LX</b> on
1765the <b style='mso-bidi-font-weight:normal'>Profile</b> panel and then run
1766GENLES using the <span class=SpellE><b style='mso-bidi-font-weight:normal'>genles</b></span>
1767button. <b style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1768color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
1769drops to 29. That clearly mattered</p>
1770
1771<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1772
1773<p class=MsoNormal>Try the same with <b style='mso-bidi-font-weight:normal'>LY</b>
1774turning <b style='mso-bidi-font-weight:normal'>LX</b> off.</p>
1775
1776<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1064" type="#_x0000_t75"
1777 style='width:422pt;height:193pt'>
1778 <v:imagedata src="FapatitleExample_files/image079.png" o:title=""/>
1779</v:shape><![endif]--><![if !vml]><img border=0 width=424 height=195
1780src="FapatitleExample_files/image080.png" v:shapes="_x0000_i1064"><![endif]></p>
1781
1782<p class=MsoNormal>Run GENLES, but note that <b style='mso-bidi-font-weight:
1783normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1784style='mso-bidi-font-size:12.0pt'>2</span></sup> barely drops, so we do not
1785need this parameter. We can reject the change by pressing <b style='mso-bidi-font-weight:
1786normal'>Continue with Old</b> on the reload window. </p>
1787
1788<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1789
1790<p class=MsoNormal>Lets try the Gaussian <b style='mso-bidi-font-weight:normal'>GU</b>,
1791<b style='mso-bidi-font-weight:normal'>GV</b> &amp; <b style='mso-bidi-font-weight:
1792normal'>GW</b> terms without <b style='mso-bidi-font-weight:normal'>LX</b> or <b
1793style='mso-bidi-font-weight:normal'>LY</b>:</p>
1794
1795<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1065" type="#_x0000_t75"
1796 style='width:421pt;height:152pt'>
1797 <v:imagedata src="FapatitleExample_files/image081.png" o:title=""/>
1798</v:shape><![endif]--><![if !vml]><img border=0 width=423 height=154
1799src="FapatitleExample_files/image082.png" v:shapes="_x0000_i1065"><![endif]></p>
1800
1801<p class=MsoNormal>Run GENLES, but <b style='mso-bidi-font-weight:normal'><span
1802style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1803style='mso-bidi-font-size:12.0pt'>2</span></sup> barely drops just a bit, to
180426. Now we can try <b style='mso-bidi-font-weight:normal'>LX</b> together with
1805the <b style='mso-bidi-font-weight:normal'>GU</b>, <b style='mso-bidi-font-weight:
1806normal'>GV</b> &amp; <b style='mso-bidi-font-weight:normal'>GW</b> terms, as
1807below.</p>
1808
1809<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1066" type="#_x0000_t75"
1810 style='width:420pt;height:153pt'>
1811 <v:imagedata src="FapatitleExample_files/image083.png" o:title=""/>
1812</v:shape><![endif]--><![if !vml]><img border=0 width=422 height=155
1813src="FapatitleExample_files/image084.png" v:shapes="_x0000_i1066"><![endif]></p>
1814
1815<p class=MsoNormal>Since the peak shape has been changed a fair amount, this
1816time letÕs run POWPREF and then GENLES. <b style='mso-bidi-font-weight:normal'><span
1817style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1818style='mso-bidi-font-size:12.0pt'>2</span></sup> drops quite a bit, to 17. So it
1819is a good idea to run POWPREF and then GENLES just to confirm that not much
1820changes. </p>
1821
1822<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1823
1824<p class=MsoNormal>Since this is Bragg-Brentano (lab) data, lets correct for
1825sample shift and transparency (since the sample is not that absorbing).<span
1826style="mso-spacerun:yes">&nbsp; </span>Turn on the profile <span class=SpellE><b
1827style='mso-bidi-font-weight:normal'>shft</b></span> and <span class=SpellE><b
1828style='mso-bidi-font-weight:normal'>trns</b></span> terms:</p>
1829
1830<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1067" type="#_x0000_t75"
1831 style='width:404pt;height:186pt'>
1832 <v:imagedata src="FapatitleExample_files/image085.png" o:title=""/>
1833</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=188
1834src="FapatitleExample_files/image086.png" v:shapes="_x0000_i1067"><![endif]></p>
1835
1836<p class=MsoNormal>When we <span class=SpellE>ren</span> GENLES the <b
1837style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1838color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
1839drops quite a bit, to 5. Again since peaks have moved, lets run POWPREF and
1840then GENLES again. <b style='mso-bidi-font-weight:normal'><span
1841style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1842style='mso-bidi-font-size:12.0pt'>2</span></sup> drops even more, to 3.26. Repeating
1843that again causes no improvement. <span style="mso-spacerun:yes">&nbsp;</span></p>
1844
1845<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1846
1847<p class=MsoNormal>Note that the <span class=SpellE><b style='mso-bidi-font-weight:
1848normal'>trns</b></span> parameter turns out to be quite close to 0 (within a
1849bit more than one sigma, so <span class=SpellE>trns</span> is not too important).
1850This large drop in <b style='mso-bidi-font-weight:normal'><span
1851style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1852style='mso-bidi-font-size:12.0pt'>2</span></sup> implies that the <span
1853class=SpellE><b style='mso-bidi-font-weight:normal'>shft</b></span><b
1854style='mso-bidi-font-weight:normal'> </b>parameter was causing large deviations
1855between the observed and computed patterns in the fit once we had gotten the <b
1856style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1857color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
1858around 60. In retrospect, it might have been a good idea to introduce <span
1859class=SpellE><b style='mso-bidi-font-weight:normal'>shft</b></span><b
1860style='mso-bidi-font-weight:normal'> </b>into the refinement at that point
1861rather than this late in the process. </p>
1862
1863<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1864
1865<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
1866 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
1867 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1868 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
1869  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
1870  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
1871  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
1872  0in 5.4pt 0in 5.4pt'>
1873  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
1874  mso-themecolor:background1'>Step 6. Finishing Up the Refinement<o:p></o:p></span></b></p>
1875  </td>
1876 </tr>
1877</table>
1878
1879<p class=MsoNormal>To paraphrase Peter Stephens, we will never finish the
1880refinement, since there are always more options and programs we can explore to
1881try to improve the fit. But there are a few more likely places that we should
1882look for additional parameters that would bring the <b style='mso-bidi-font-weight:
1883normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1884style='mso-bidi-font-size:12.0pt'>2</span></sup> closer to the ideal (1.0). </p>
1885
1886<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1887
1888<p class=MsoNormal>One is the two asymmetry values (<b style='mso-bidi-font-weight:
1889normal'>S/L</b> and <b style='mso-bidi-font-weight:normal'>H/L</b>) depend on
1890the instrument configuration. There is no reason to believe that the default
1891values (0.01) in this instrument parameter file will be correct. However, GSAS does
1892not refine these parameters very well. We donÕt know the size of the sample and
1893slits used for the measurement, but we can try changing them manually. If they
1894are both set to 0.012, as below, the <b style='mso-bidi-font-weight:normal'><span
1895style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1896style='mso-bidi-font-size:12.0pt'>2</span></sup> drops a little bit, to 3.246.</p>
1897
1898<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1899 id="Picture_x0020_98" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:325pt;
1900 height:99pt;visibility:visible;mso-wrap-style:square'>
1901 <v:imagedata src="FapatitleExample_files/image087.png" o:title=""/>
1902</v:shape><![endif]--><![if !vml]><img border=0 width=327 height=101
1903src="FapatitleExample_files/image088.png" v:shapes="Picture_x0020_98"><![endif]></span></p>
1904
1905<p class=MsoNormal>If we move that a bit more, to 0.015, the <b
1906style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
1907color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
1908increases to 3.57. Setting <b style='mso-bidi-font-weight:normal'>S/L</b> and <b
1909style='mso-bidi-font-weight:normal'>H/L</b> to 0.013 or 0.011 are also not
1910better than 0.012, so that is about the best we can do with those parameters. </p>
1911
1912<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1913
1914<p class=MsoNormal>Preferred orientation is always something that should be
1915considered. We can test for this quickly using the <b style='mso-bidi-font-weight:
1916normal'>SH <span class=SpellE>Pref</span> Orient</b> (spherical harmonics
1917preferred orientation) panel. When first selected there are no terms to refine,
1918as shown below: </p>
1919
1920<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1921 id="Picture_x0020_99" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:448pt;
1922 height:339pt;visibility:visible;mso-wrap-style:square'>
1923 <v:imagedata src="FapatitleExample_files/image089.png" o:title=""/>
1924</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=341
1925src="FapatitleExample_files/image090.png" v:shapes="Picture_x0020_99"><![endif]></span></p>
1926
1927<p class=MsoNormal>If we set the <b style='mso-bidi-font-weight:normal'>Spherical
1928Harmonic Order</b> to 2 in this symmetry, we get one <span class=SpellE>refinable</span>
1929term, so I am willing to set the order higher to get a few more terms.</p>
1930
1931<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1932 id="Picture_x0020_100" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:446pt;
1933 height:338pt;visibility:visible;mso-wrap-style:square'>
1934 <v:imagedata src="FapatitleExample_files/image091.png" o:title=""/>
1935</v:shape><![endif]--><![if !vml]><img border=0 width=448 height=340
1936src="FapatitleExample_files/image092.png" v:shapes="Picture_x0020_100"><![endif]></span></p>
1937
1938<p class=MsoNormal>Setting the to <b style='mso-bidi-font-weight:normal'>Spherical
1939Harmonic Order</b> 4 brings us to only two preferred orientation terms:</p>
1940
1941<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
1942style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1943 id="Picture_x0020_102" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:445pt;
1944 height:338pt;visibility:visible;mso-wrap-style:square'>
1945 <v:imagedata src="FapatitleExample_files/image093.png" o:title=""/>
1946</v:shape><![endif]--><![if !vml]><img border=0 width=447 height=340
1947src="FapatitleExample_files/image094.png" v:shapes="Picture_x0020_102"><![endif]></span></p>
1948
1949<p class=MsoNormal>If we add them to the refinement by checking the <b
1950style='mso-bidi-font-weight:normal'>Refine ODF coefficients </b>checkbox and
1951then running GENLES, we see a small drop in the <b style='mso-bidi-font-weight:
1952normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
1953style='mso-bidi-font-size:12.0pt'>2</span></sup> to 3.093 with texture terms
1954that a very close to zero. It is not clear if this improvement is meaningful. </p>
1955
1956<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1957
1958<p class=MsoNormal>Looking closely at the fit in <span class=SpellE>liveplot</span>
1959at this stage, we can see that the profile is not perfectly fit, as seen below,
1960</p>
1961
1962<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1963 id="Picture_x0020_103" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:447pt;
1964 height:233pt;visibility:visible;mso-wrap-style:square'>
1965 <v:imagedata src="FapatitleExample_files/image095.png" o:title=""/>
1966</v:shape><![endif]--><![if !vml]><img border=0 width=449 height=235
1967src="FapatitleExample_files/image096.png" v:shapes="Picture_x0020_103"><![endif]></span></p>
1968
1969<p class=MsoNormal><span class=GramE>also</span> in a few places, reflection
1970intensities are off by a little bit:</p>
1971
1972<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1973 id="Picture_x0020_104" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:447pt;
1974 height:233pt;visibility:visible;mso-wrap-style:square'>
1975 <v:imagedata src="FapatitleExample_files/image097.png" o:title=""/>
1976</v:shape><![endif]--><![if !vml]><img border=0 width=449 height=235
1977src="FapatitleExample_files/image098.png" v:shapes="Picture_x0020_104"><![endif]></span></p>
1978
1979<p class=MsoNormal>There are really no options for improving the profile. Also,
1980there are no reasonable ways to increase the complexity of the structural
1981model, so I would have to say we are tentatively done and accept this as the
1982best fit to the data, unless any more good ideas pop up. </p>
1983
1984</div>
1985
1986</body>
1987
1988</html>
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