source: trunk/help/gsasII.html @ 516

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25  <o:Author>Von Dreele</o:Author>
26  <o:LastAuthor>Von Dreele</o:LastAuthor>
27  <o:Revision>66</o:Revision>
28  <o:TotalTime>2503</o:TotalTime>
29  <o:Created>2011-11-28T16:49:00Z</o:Created>
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34  <o:Company>Argonne National Laboratory</o:Company>
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382h1
383        {mso-style-priority:9;
384        mso-style-unhide:no;
385        mso-style-qformat:yes;
386        mso-style-link:"Heading 1 Char";
387        mso-margin-top-alt:auto;
388        margin-right:0in;
389        mso-margin-bottom-alt:auto;
390        margin-left:0in;
391        mso-pagination:widow-orphan;
392        mso-outline-level:1;
393        font-size:24.0pt;
394        font-family:"Times New Roman","serif";
395        mso-fareast-font-family:"Times New Roman";
396        mso-fareast-theme-font:minor-fareast;
397        font-weight:bold;}
398h2
399        {mso-style-priority:9;
400        mso-style-unhide:no;
401        mso-style-qformat:yes;
402        mso-style-link:"Heading 2 Char";
403        mso-margin-top-alt:auto;
404        margin-right:0in;
405        mso-margin-bottom-alt:auto;
406        margin-left:0in;
407        mso-pagination:widow-orphan;
408        mso-outline-level:2;
409        font-size:18.0pt;
410        font-family:"Times New Roman","serif";
411        mso-fareast-font-family:"Times New Roman";
412        mso-fareast-theme-font:minor-fareast;
413        font-weight:bold;}
414h3
415        {mso-style-priority:9;
416        mso-style-unhide:no;
417        mso-style-qformat:yes;
418        mso-style-link:"Heading 3 Char";
419        mso-margin-top-alt:auto;
420        margin-right:0in;
421        mso-margin-bottom-alt:auto;
422        margin-left:0in;
423        mso-pagination:widow-orphan;
424        mso-outline-level:3;
425        font-size:13.5pt;
426        font-family:"Times New Roman","serif";
427        mso-fareast-font-family:"Times New Roman";
428        mso-fareast-theme-font:minor-fareast;
429        font-weight:bold;}
430h4
431        {mso-style-priority:9;
432        mso-style-qformat:yes;
433        mso-style-link:"Heading 4 Char";
434        mso-style-next:Normal;
435        margin-top:10.0pt;
436        margin-right:0in;
437        margin-bottom:0in;
438        margin-left:0in;
439        margin-bottom:.0001pt;
440        mso-pagination:widow-orphan lines-together;
441        page-break-after:avoid;
442        mso-outline-level:4;
443        font-size:13.0pt;
444        font-family:"Cambria","serif";
445        mso-ascii-font-family:Cambria;
446        mso-ascii-theme-font:major-latin;
447        mso-fareast-font-family:"Times New Roman";
448        mso-fareast-theme-font:major-fareast;
449        mso-hansi-font-family:Cambria;
450        mso-hansi-theme-font:major-latin;
451        mso-bidi-font-family:"Times New Roman";
452        mso-bidi-theme-font:major-bidi;
453        color:#4F81BD;
454        mso-themecolor:accent1;
455        font-weight:bold;
456        font-style:italic;}
457h5
458        {mso-style-noshow:yes;
459        mso-style-priority:9;
460        mso-style-qformat:yes;
461        mso-style-link:"Heading 5 Char";
462        mso-margin-top-alt:auto;
463        margin-right:0in;
464        mso-margin-bottom-alt:auto;
465        margin-left:0in;
466        mso-pagination:widow-orphan;
467        mso-outline-level:5;
468        font-size:12.0pt;
469        font-family:"Times New Roman","serif";
470        mso-fareast-font-family:"Times New Roman";
471        mso-fareast-theme-font:minor-fareast;
472        color:#4F4FFF;
473        font-weight:bold;}
474a:link, span.MsoHyperlink
475        {mso-style-priority:99;
476        color:blue;
477        text-decoration:underline;
478        text-underline:single;}
479a:visited, span.MsoHyperlinkFollowed
480        {mso-style-noshow:yes;
481        mso-style-priority:99;
482        color:purple;
483        text-decoration:underline;
484        text-underline:single;}
485p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
486        {mso-style-noshow:yes;
487        mso-style-priority:99;
488        mso-style-link:"Document Map Char";
489        margin:0in;
490        margin-bottom:.0001pt;
491        mso-pagination:widow-orphan;
492        font-size:8.0pt;
493        font-family:"Tahoma","sans-serif";
494        mso-fareast-font-family:"Times New Roman";
495        mso-fareast-theme-font:minor-fareast;}
496p
497        {mso-style-noshow:yes;
498        mso-style-priority:99;
499        mso-margin-top-alt:auto;
500        margin-right:0in;
501        mso-margin-bottom-alt:auto;
502        margin-left:0in;
503        mso-pagination:widow-orphan;
504        font-size:12.0pt;
505        font-family:"Times New Roman","serif";
506        mso-fareast-font-family:"Times New Roman";
507        mso-fareast-theme-font:minor-fareast;}
508pre
509        {mso-style-noshow:yes;
510        mso-style-priority:99;
511        mso-style-link:"HTML Preformatted Char";
512        margin:0in;
513        margin-bottom:.0001pt;
514        mso-pagination:widow-orphan;
515        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;
516        font-size:10.0pt;
517        font-family:"Courier New";
518        mso-fareast-font-family:"Times New Roman";}
519p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
520        {mso-style-noshow:yes;
521        mso-style-priority:99;
522        mso-style-link:"Balloon Text Char";
523        margin:0in;
524        margin-bottom:.0001pt;
525        mso-pagination:widow-orphan;
526        font-size:8.0pt;
527        font-family:"Tahoma","sans-serif";
528        mso-fareast-font-family:"Times New Roman";
529        mso-fareast-theme-font:minor-fareast;}
530span.MsoPlaceholderText
531        {mso-style-noshow:yes;
532        mso-style-priority:99;
533        mso-style-unhide:no;
534        color:gray;}
535p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
536        {mso-style-noshow:yes;
537        mso-style-priority:1;
538        mso-style-unhide:no;
539        mso-style-qformat:yes;
540        mso-style-parent:"";
541        margin:0in;
542        margin-bottom:.0001pt;
543        mso-pagination:widow-orphan;
544        font-size:12.0pt;
545        font-family:"Times New Roman","serif";
546        mso-fareast-font-family:"Times New Roman";
547        mso-fareast-theme-font:minor-fareast;}
548p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
549        {mso-style-noshow:yes;
550        mso-style-priority:34;
551        mso-style-unhide:no;
552        mso-style-qformat:yes;
553        margin-top:0in;
554        margin-right:0in;
555        margin-bottom:0in;
556        margin-left:.5in;
557        margin-bottom:.0001pt;
558        mso-add-space:auto;
559        mso-pagination:widow-orphan;
560        font-size:12.0pt;
561        font-family:"Times New Roman","serif";
562        mso-fareast-font-family:"Times New Roman";
563        mso-fareast-theme-font:minor-fareast;}
564p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
565        {mso-style-noshow:yes;
566        mso-style-priority:34;
567        mso-style-unhide:no;
568        mso-style-qformat:yes;
569        mso-style-type:export-only;
570        margin-top:0in;
571        margin-right:0in;
572        margin-bottom:0in;
573        margin-left:.5in;
574        margin-bottom:.0001pt;
575        mso-add-space:auto;
576        mso-pagination:widow-orphan;
577        font-size:12.0pt;
578        font-family:"Times New Roman","serif";
579        mso-fareast-font-family:"Times New Roman";
580        mso-fareast-theme-font:minor-fareast;}
581p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
582        {mso-style-noshow:yes;
583        mso-style-priority:34;
584        mso-style-unhide:no;
585        mso-style-qformat:yes;
586        mso-style-type:export-only;
587        margin-top:0in;
588        margin-right:0in;
589        margin-bottom:0in;
590        margin-left:.5in;
591        margin-bottom:.0001pt;
592        mso-add-space:auto;
593        mso-pagination:widow-orphan;
594        font-size:12.0pt;
595        font-family:"Times New Roman","serif";
596        mso-fareast-font-family:"Times New Roman";
597        mso-fareast-theme-font:minor-fareast;}
598p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
599        {mso-style-noshow:yes;
600        mso-style-priority:34;
601        mso-style-unhide:no;
602        mso-style-qformat:yes;
603        mso-style-type:export-only;
604        margin-top:0in;
605        margin-right:0in;
606        margin-bottom:0in;
607        margin-left:.5in;
608        margin-bottom:.0001pt;
609        mso-add-space:auto;
610        mso-pagination:widow-orphan;
611        font-size:12.0pt;
612        font-family:"Times New Roman","serif";
613        mso-fareast-font-family:"Times New Roman";
614        mso-fareast-theme-font:minor-fareast;}
615span.Heading1Char
616        {mso-style-name:"Heading 1 Char";
617        mso-style-priority:9;
618        mso-style-unhide:no;
619        mso-style-locked:yes;
620        mso-style-link:"Heading 1";
621        mso-ansi-font-size:14.0pt;
622        mso-bidi-font-size:14.0pt;
623        font-family:"Cambria","serif";
624        mso-ascii-font-family:Cambria;
625        mso-ascii-theme-font:major-latin;
626        mso-fareast-font-family:"Times New Roman";
627        mso-fareast-theme-font:major-fareast;
628        mso-hansi-font-family:Cambria;
629        mso-hansi-theme-font:major-latin;
630        mso-bidi-font-family:"Times New Roman";
631        mso-bidi-theme-font:major-bidi;
632        color:#365F91;
633        mso-themecolor:accent1;
634        mso-themeshade:191;
635        font-weight:bold;}
636span.Heading2Char
637        {mso-style-name:"Heading 2 Char";
638        mso-style-noshow:yes;
639        mso-style-priority:9;
640        mso-style-unhide:no;
641        mso-style-locked:yes;
642        mso-style-link:"Heading 2";
643        mso-ansi-font-size:13.0pt;
644        mso-bidi-font-size:13.0pt;
645        font-family:"Cambria","serif";
646        mso-ascii-font-family:Cambria;
647        mso-ascii-theme-font:major-latin;
648        mso-fareast-font-family:"Times New Roman";
649        mso-fareast-theme-font:major-fareast;
650        mso-hansi-font-family:Cambria;
651        mso-hansi-theme-font:major-latin;
652        mso-bidi-font-family:"Times New Roman";
653        mso-bidi-theme-font:major-bidi;
654        color:#4F81BD;
655        mso-themecolor:accent1;
656        font-weight:bold;}
657span.Heading3Char
658        {mso-style-name:"Heading 3 Char";
659        mso-style-noshow:yes;
660        mso-style-priority:9;
661        mso-style-unhide:no;
662        mso-style-locked:yes;
663        mso-style-link:"Heading 3";
664        mso-ansi-font-size:12.0pt;
665        mso-bidi-font-size:12.0pt;
666        font-family:"Cambria","serif";
667        mso-ascii-font-family:Cambria;
668        mso-ascii-theme-font:major-latin;
669        mso-fareast-font-family:"Times New Roman";
670        mso-fareast-theme-font:major-fareast;
671        mso-hansi-font-family:Cambria;
672        mso-hansi-theme-font:major-latin;
673        mso-bidi-font-family:"Times New Roman";
674        mso-bidi-theme-font:major-bidi;
675        color:#4F81BD;
676        mso-themecolor:accent1;
677        font-weight:bold;}
678span.Heading4Char
679        {mso-style-name:"Heading 4 Char";
680        mso-style-priority:9;
681        mso-style-unhide:no;
682        mso-style-locked:yes;
683        mso-style-link:"Heading 4";
684        mso-ansi-font-size:12.0pt;
685        mso-bidi-font-size:12.0pt;
686        font-family:"Cambria","serif";
687        mso-ascii-font-family:Cambria;
688        mso-ascii-theme-font:major-latin;
689        mso-fareast-font-family:"Times New Roman";
690        mso-fareast-theme-font:major-fareast;
691        mso-hansi-font-family:Cambria;
692        mso-hansi-theme-font:major-latin;
693        mso-bidi-font-family:"Times New Roman";
694        mso-bidi-theme-font:major-bidi;
695        color:#4F81BD;
696        mso-themecolor:accent1;
697        font-weight:bold;
698        font-style:italic;}
699span.Heading5Char
700        {mso-style-name:"Heading 5 Char";
701        mso-style-noshow:yes;
702        mso-style-priority:9;
703        mso-style-unhide:no;
704        mso-style-locked:yes;
705        mso-style-link:"Heading 5";
706        mso-ansi-font-size:12.0pt;
707        mso-bidi-font-size:12.0pt;
708        font-family:"Cambria","serif";
709        mso-ascii-font-family:Cambria;
710        mso-ascii-theme-font:major-latin;
711        mso-fareast-font-family:"Times New Roman";
712        mso-fareast-theme-font:major-fareast;
713        mso-hansi-font-family:Cambria;
714        mso-hansi-theme-font:major-latin;
715        mso-bidi-font-family:"Times New Roman";
716        mso-bidi-theme-font:major-bidi;
717        color:#243F60;
718        mso-themecolor:accent1;
719        mso-themeshade:127;}
720span.HTMLPreformattedChar
721        {mso-style-name:"HTML Preformatted Char";
722        mso-style-noshow:yes;
723        mso-style-priority:99;
724        mso-style-unhide:no;
725        mso-style-locked:yes;
726        mso-style-link:"HTML Preformatted";
727        font-family:"Courier New";
728        mso-ascii-font-family:"Courier New";
729        mso-hansi-font-family:"Courier New";
730        mso-bidi-font-family:"Courier New";}
731span.DocumentMapChar
732        {mso-style-name:"Document Map Char";
733        mso-style-noshow:yes;
734        mso-style-priority:99;
735        mso-style-unhide:no;
736        mso-style-locked:yes;
737        mso-style-link:"Document Map";
738        mso-ansi-font-size:8.0pt;
739        mso-bidi-font-size:8.0pt;
740        font-family:"Tahoma","sans-serif";
741        mso-ascii-font-family:Tahoma;
742        mso-fareast-font-family:"Times New Roman";
743        mso-fareast-theme-font:minor-fareast;
744        mso-hansi-font-family:Tahoma;
745        mso-bidi-font-family:Tahoma;}
746span.BalloonTextChar
747        {mso-style-name:"Balloon Text Char";
748        mso-style-noshow:yes;
749        mso-style-priority:99;
750        mso-style-unhide:no;
751        mso-style-locked:yes;
752        mso-style-link:"Balloon Text";
753        mso-ansi-font-size:8.0pt;
754        mso-bidi-font-size:8.0pt;
755        font-family:"Tahoma","sans-serif";
756        mso-ascii-font-family:Tahoma;
757        mso-fareast-font-family:"Times New Roman";
758        mso-fareast-theme-font:minor-fareast;
759        mso-hansi-font-family:Tahoma;
760        mso-bidi-font-family:Tahoma;}
761span.SpellE
762        {mso-style-name:"";
763        mso-spl-e:yes;}
764span.GramE
765        {mso-style-name:"";
766        mso-gram-e:yes;}
767.MsoChpDefault
768        {mso-style-type:export-only;
769        mso-default-props:yes;
770        font-size:10.0pt;
771        mso-ansi-font-size:10.0pt;
772        mso-bidi-font-size:10.0pt;}
773@page WordSection1
774        {size:8.5in 11.0in;
775        margin:1.0in 1.0in 1.0in 1.0in;
776        mso-header-margin:.5in;
777        mso-footer-margin:.5in;
778        mso-paper-source:0;}
779div.WordSection1
780        {page:WordSection1;}
781 /* List Definitions */
782 @list l0
783        {mso-list-id:142163818;
784        mso-list-type:hybrid;
785        mso-list-template-ids:773461610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
786@list l0:level1
787        {mso-level-tab-stop:none;
788        mso-level-number-position:left;
789        text-indent:-.25in;}
790@list l0:level2
791        {mso-level-number-format:alpha-lower;
792        mso-level-tab-stop:none;
793        mso-level-number-position:left;
794        text-indent:-.25in;}
795@list l0:level3
796        {mso-level-number-format:roman-lower;
797        mso-level-tab-stop:none;
798        mso-level-number-position:right;
799        text-indent:-9.0pt;}
800@list l0:level4
801        {mso-level-tab-stop:2.0in;
802        mso-level-number-position:left;
803        text-indent:-.25in;}
804@list l0:level5
805        {mso-level-tab-stop:2.5in;
806        mso-level-number-position:left;
807        text-indent:-.25in;}
808@list l0:level6
809        {mso-level-tab-stop:3.0in;
810        mso-level-number-position:left;
811        text-indent:-.25in;}
812@list l0:level7
813        {mso-level-tab-stop:3.5in;
814        mso-level-number-position:left;
815        text-indent:-.25in;}
816@list l0:level8
817        {mso-level-tab-stop:4.0in;
818        mso-level-number-position:left;
819        text-indent:-.25in;}
820@list l0:level9
821        {mso-level-tab-stop:4.5in;
822        mso-level-number-position:left;
823        text-indent:-.25in;}
824@list l1
825        {mso-list-id:203979460;
826        mso-list-template-ids:88359672;}
827@list l1:level1
828        {mso-level-number-format:bullet;
829        mso-level-text:\F0B7;
830        mso-level-tab-stop:.5in;
831        mso-level-number-position:left;
832        text-indent:-.25in;
833        mso-ansi-font-size:10.0pt;
834        font-family:Symbol;}
835@list l1:level2
836        {mso-level-tab-stop:1.0in;
837        mso-level-number-position:left;
838        text-indent:-.25in;}
839@list l1:level3
840        {mso-level-tab-stop:1.5in;
841        mso-level-number-position:left;
842        text-indent:-.25in;}
843@list l1:level4
844        {mso-level-tab-stop:2.0in;
845        mso-level-number-position:left;
846        text-indent:-.25in;}
847@list l1:level5
848        {mso-level-tab-stop:2.5in;
849        mso-level-number-position:left;
850        text-indent:-.25in;}
851@list l1:level6
852        {mso-level-tab-stop:3.0in;
853        mso-level-number-position:left;
854        text-indent:-.25in;}
855@list l1:level7
856        {mso-level-tab-stop:3.5in;
857        mso-level-number-position:left;
858        text-indent:-.25in;}
859@list l1:level8
860        {mso-level-tab-stop:4.0in;
861        mso-level-number-position:left;
862        text-indent:-.25in;}
863@list l1:level9
864        {mso-level-tab-stop:4.5in;
865        mso-level-number-position:left;
866        text-indent:-.25in;}
867@list l2
868        {mso-list-id:268514595;
869        mso-list-type:hybrid;
870        mso-list-template-ids:-1814001090 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
871@list l2:level1
872        {mso-level-number-format:alpha-lower;
873        mso-level-tab-stop:none;
874        mso-level-number-position:left;
875        margin-left:1.0in;
876        text-indent:-.25in;
877        mso-ansi-font-weight:normal;}
878@list l2:level2
879        {mso-level-tab-stop:1.0in;
880        mso-level-number-position:left;
881        text-indent:-.25in;}
882@list l2:level3
883        {mso-level-tab-stop:112.5pt;
884        mso-level-number-position:left;
885        margin-left:112.5pt;
886        text-indent:-.25in;}
887@list l2:level4
888        {mso-level-tab-stop:2.0in;
889        mso-level-number-position:left;
890        text-indent:-.25in;}
891@list l2:level5
892        {mso-level-tab-stop:2.5in;
893        mso-level-number-position:left;
894        text-indent:-.25in;}
895@list l2:level6
896        {mso-level-tab-stop:3.0in;
897        mso-level-number-position:left;
898        text-indent:-.25in;}
899@list l2:level7
900        {mso-level-tab-stop:3.5in;
901        mso-level-number-position:left;
902        text-indent:-.25in;}
903@list l2:level8
904        {mso-level-tab-stop:4.0in;
905        mso-level-number-position:left;
906        text-indent:-.25in;}
907@list l2:level9
908        {mso-level-tab-stop:4.5in;
909        mso-level-number-position:left;
910        text-indent:-.25in;}
911@list l3
912        {mso-list-id:301277244;
913        mso-list-template-ids:-445226636;}
914@list l3:level1
915        {mso-level-tab-stop:none;
916        mso-level-number-position:left;
917        text-indent:-.25in;}
918@list l3:level2
919        {mso-level-number-format:alpha-lower;
920        mso-level-tab-stop:1.0in;
921        mso-level-number-position:left;
922        text-indent:-.25in;}
923@list l3:level3
924        {mso-level-tab-stop:1.5in;
925        mso-level-number-position:left;
926        text-indent:-.25in;}
927@list l3:level4
928        {mso-level-number-format:alpha-lower;
929        mso-level-tab-stop:2.0in;
930        mso-level-number-position:left;
931        text-indent:-.25in;}
932@list l3:level5
933        {mso-level-tab-stop:2.5in;
934        mso-level-number-position:left;
935        text-indent:-.25in;}
936@list l3:level6
937        {mso-level-tab-stop:3.0in;
938        mso-level-number-position:left;
939        text-indent:-.25in;}
940@list l3:level7
941        {mso-level-tab-stop:3.5in;
942        mso-level-number-position:left;
943        text-indent:-.25in;}
944@list l3:level8
945        {mso-level-tab-stop:4.0in;
946        mso-level-number-position:left;
947        text-indent:-.25in;}
948@list l3:level9
949        {mso-level-tab-stop:4.5in;
950        mso-level-number-position:left;
951        text-indent:-.25in;}
952@list l4
953        {mso-list-id:424421782;
954        mso-list-template-ids:-445226636;}
955@list l4:level1
956        {mso-level-tab-stop:none;
957        mso-level-number-position:left;
958        text-indent:-.25in;}
959@list l4:level2
960        {mso-level-number-format:alpha-lower;
961        mso-level-tab-stop:1.0in;
962        mso-level-number-position:left;
963        text-indent:-.25in;}
964@list l4:level3
965        {mso-level-tab-stop:1.5in;
966        mso-level-number-position:left;
967        text-indent:-.25in;}
968@list l4:level4
969        {mso-level-number-format:alpha-lower;
970        mso-level-tab-stop:2.0in;
971        mso-level-number-position:left;
972        text-indent:-.25in;}
973@list l4:level5
974        {mso-level-tab-stop:2.5in;
975        mso-level-number-position:left;
976        text-indent:-.25in;}
977@list l4:level6
978        {mso-level-tab-stop:3.0in;
979        mso-level-number-position:left;
980        text-indent:-.25in;}
981@list l4:level7
982        {mso-level-tab-stop:3.5in;
983        mso-level-number-position:left;
984        text-indent:-.25in;}
985@list l4:level8
986        {mso-level-tab-stop:4.0in;
987        mso-level-number-position:left;
988        text-indent:-.25in;}
989@list l4:level9
990        {mso-level-tab-stop:4.5in;
991        mso-level-number-position:left;
992        text-indent:-.25in;}
993@list l5
994        {mso-list-id:617220658;
995        mso-list-type:hybrid;
996        mso-list-template-ids:1177170962 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
997@list l5:level1
998        {mso-level-tab-stop:none;
999        mso-level-number-position:left;
1000        text-indent:-.25in;}
1001@list l5:level2
1002        {mso-level-tab-stop:1.0in;
1003        mso-level-number-position:left;
1004        text-indent:-.25in;}
1005@list l5:level3
1006        {mso-level-tab-stop:1.5in;
1007        mso-level-number-position:left;
1008        text-indent:-.25in;}
1009@list l5:level4
1010        {mso-level-tab-stop:2.0in;
1011        mso-level-number-position:left;
1012        text-indent:-.25in;}
1013@list l5:level5
1014        {mso-level-tab-stop:2.5in;
1015        mso-level-number-position:left;
1016        text-indent:-.25in;}
1017@list l5:level6
1018        {mso-level-tab-stop:3.0in;
1019        mso-level-number-position:left;
1020        text-indent:-.25in;}
1021@list l5:level7
1022        {mso-level-tab-stop:3.5in;
1023        mso-level-number-position:left;
1024        text-indent:-.25in;}
1025@list l5:level8
1026        {mso-level-tab-stop:4.0in;
1027        mso-level-number-position:left;
1028        text-indent:-.25in;}
1029@list l5:level9
1030        {mso-level-tab-stop:4.5in;
1031        mso-level-number-position:left;
1032        text-indent:-.25in;}
1033@list l6
1034        {mso-list-id:656106218;
1035        mso-list-type:hybrid;
1036        mso-list-template-ids:185874704 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1037@list l6:level1
1038        {mso-level-tab-stop:none;
1039        mso-level-number-position:left;
1040        text-indent:-.25in;}
1041@list l6:level2
1042        {mso-level-tab-stop:1.0in;
1043        mso-level-number-position:left;
1044        text-indent:-.25in;}
1045@list l6:level3
1046        {mso-level-tab-stop:1.5in;
1047        mso-level-number-position:left;
1048        text-indent:-.25in;}
1049@list l6:level4
1050        {mso-level-tab-stop:2.0in;
1051        mso-level-number-position:left;
1052        text-indent:-.25in;}
1053@list l6:level5
1054        {mso-level-tab-stop:2.5in;
1055        mso-level-number-position:left;
1056        text-indent:-.25in;}
1057@list l6:level6
1058        {mso-level-tab-stop:3.0in;
1059        mso-level-number-position:left;
1060        text-indent:-.25in;}
1061@list l6:level7
1062        {mso-level-tab-stop:3.5in;
1063        mso-level-number-position:left;
1064        text-indent:-.25in;}
1065@list l6:level8
1066        {mso-level-tab-stop:4.0in;
1067        mso-level-number-position:left;
1068        text-indent:-.25in;}
1069@list l6:level9
1070        {mso-level-tab-stop:4.5in;
1071        mso-level-number-position:left;
1072        text-indent:-.25in;}
1073@list l7
1074        {mso-list-id:734669460;
1075        mso-list-type:hybrid;
1076        mso-list-template-ids:1215081880 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1077@list l7:level1
1078        {mso-level-tab-stop:none;
1079        mso-level-number-position:left;
1080        text-indent:-.25in;}
1081@list l7:level2
1082        {mso-level-tab-stop:1.0in;
1083        mso-level-number-position:left;
1084        text-indent:-.25in;}
1085@list l7:level3
1086        {mso-level-tab-stop:1.5in;
1087        mso-level-number-position:left;
1088        text-indent:-.25in;}
1089@list l7:level4
1090        {mso-level-tab-stop:2.0in;
1091        mso-level-number-position:left;
1092        text-indent:-.25in;}
1093@list l7:level5
1094        {mso-level-tab-stop:2.5in;
1095        mso-level-number-position:left;
1096        text-indent:-.25in;}
1097@list l7:level6
1098        {mso-level-tab-stop:3.0in;
1099        mso-level-number-position:left;
1100        text-indent:-.25in;}
1101@list l7:level7
1102        {mso-level-tab-stop:3.5in;
1103        mso-level-number-position:left;
1104        text-indent:-.25in;}
1105@list l7:level8
1106        {mso-level-tab-stop:4.0in;
1107        mso-level-number-position:left;
1108        text-indent:-.25in;}
1109@list l7:level9
1110        {mso-level-tab-stop:4.5in;
1111        mso-level-number-position:left;
1112        text-indent:-.25in;}
1113@list l8
1114        {mso-list-id:919948450;
1115        mso-list-type:hybrid;
1116        mso-list-template-ids:-1980985146 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1117@list l8:level1
1118        {mso-level-tab-stop:none;
1119        mso-level-number-position:left;
1120        text-indent:-.25in;}
1121@list l8:level2
1122        {mso-level-tab-stop:1.0in;
1123        mso-level-number-position:left;
1124        text-indent:-.25in;}
1125@list l8:level3
1126        {mso-level-tab-stop:1.5in;
1127        mso-level-number-position:left;
1128        text-indent:-.25in;}
1129@list l8:level4
1130        {mso-level-tab-stop:2.0in;
1131        mso-level-number-position:left;
1132        text-indent:-.25in;}
1133@list l8:level5
1134        {mso-level-tab-stop:2.5in;
1135        mso-level-number-position:left;
1136        text-indent:-.25in;}
1137@list l8:level6
1138        {mso-level-tab-stop:3.0in;
1139        mso-level-number-position:left;
1140        text-indent:-.25in;}
1141@list l8:level7
1142        {mso-level-tab-stop:3.5in;
1143        mso-level-number-position:left;
1144        text-indent:-.25in;}
1145@list l8:level8
1146        {mso-level-tab-stop:4.0in;
1147        mso-level-number-position:left;
1148        text-indent:-.25in;}
1149@list l8:level9
1150        {mso-level-tab-stop:4.5in;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l9
1154        {mso-list-id:1035230400;
1155        mso-list-type:hybrid;
1156        mso-list-template-ids:-2012591744 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1157@list l9:level1
1158        {mso-level-tab-stop:none;
1159        mso-level-number-position:left;
1160        text-indent:-.25in;}
1161@list l9:level2
1162        {mso-level-number-format:alpha-lower;
1163        mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l9:level3
1167        {mso-level-tab-stop:1.5in;
1168        mso-level-number-position:left;
1169        text-indent:-.25in;}
1170@list l9:level4
1171        {mso-level-tab-stop:2.0in;
1172        mso-level-number-position:left;
1173        text-indent:-.25in;}
1174@list l9:level5
1175        {mso-level-tab-stop:2.5in;
1176        mso-level-number-position:left;
1177        text-indent:-.25in;}
1178@list l9:level6
1179        {mso-level-tab-stop:3.0in;
1180        mso-level-number-position:left;
1181        text-indent:-.25in;}
1182@list l9:level7
1183        {mso-level-tab-stop:3.5in;
1184        mso-level-number-position:left;
1185        text-indent:-.25in;}
1186@list l9:level8
1187        {mso-level-tab-stop:4.0in;
1188        mso-level-number-position:left;
1189        text-indent:-.25in;}
1190@list l9:level9
1191        {mso-level-tab-stop:4.5in;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l10
1195        {mso-list-id:1074664733;
1196        mso-list-type:hybrid;
1197        mso-list-template-ids:2033622918 1141245230 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1198@list l10:level1
1199        {mso-level-number-format:alpha-lower;
1200        mso-level-tab-stop:none;
1201        mso-level-number-position:left;
1202        margin-left:1.0in;
1203        text-indent:-.25in;
1204        mso-ansi-font-weight:normal;}
1205@list l10:level2
1206        {mso-level-number-format:alpha-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:left;
1209        text-indent:-.25in;}
1210@list l10:level3
1211        {mso-level-tab-stop:1.5in;
1212        mso-level-number-position:left;
1213        text-indent:-.25in;}
1214@list l10:level4
1215        {mso-level-tab-stop:2.0in;
1216        mso-level-number-position:left;
1217        text-indent:-.25in;}
1218@list l10:level5
1219        {mso-level-tab-stop:2.5in;
1220        mso-level-number-position:left;
1221        text-indent:-.25in;}
1222@list l10:level6
1223        {mso-level-tab-stop:3.0in;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l10:level7
1227        {mso-level-tab-stop:3.5in;
1228        mso-level-number-position:left;
1229        text-indent:-.25in;}
1230@list l10:level8
1231        {mso-level-tab-stop:4.0in;
1232        mso-level-number-position:left;
1233        text-indent:-.25in;}
1234@list l10:level9
1235        {mso-level-tab-stop:4.5in;
1236        mso-level-number-position:left;
1237        text-indent:-.25in;}
1238@list l11
1239        {mso-list-id:1162892763;
1240        mso-list-type:hybrid;
1241        mso-list-template-ids:2091276960 -1984140816 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1242@list l11:level1
1243        {mso-level-number-format:alpha-lower;
1244        mso-level-tab-stop:none;
1245        mso-level-number-position:left;
1246        margin-left:1.0in;
1247        text-indent:-.25in;}
1248@list l11:level2
1249        {mso-level-tab-stop:1.0in;
1250        mso-level-number-position:left;
1251        text-indent:-.25in;}
1252@list l11:level3
1253        {mso-level-tab-stop:1.5in;
1254        mso-level-number-position:left;
1255        text-indent:-.25in;}
1256@list l11:level4
1257        {mso-level-tab-stop:2.0in;
1258        mso-level-number-position:left;
1259        text-indent:-.25in;}
1260@list l11:level5
1261        {mso-level-tab-stop:2.5in;
1262        mso-level-number-position:left;
1263        text-indent:-.25in;}
1264@list l11:level6
1265        {mso-level-tab-stop:3.0in;
1266        mso-level-number-position:left;
1267        text-indent:-.25in;}
1268@list l11:level7
1269        {mso-level-tab-stop:3.5in;
1270        mso-level-number-position:left;
1271        text-indent:-.25in;}
1272@list l11:level8
1273        {mso-level-tab-stop:4.0in;
1274        mso-level-number-position:left;
1275        text-indent:-.25in;}
1276@list l11:level9
1277        {mso-level-tab-stop:4.5in;
1278        mso-level-number-position:left;
1279        text-indent:-.25in;}
1280@list l12
1281        {mso-list-id:1323200535;
1282        mso-list-type:hybrid;
1283        mso-list-template-ids:-720724778 859726762 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1284@list l12:level1
1285        {mso-level-number-format:alpha-lower;
1286        mso-level-tab-stop:none;
1287        mso-level-number-position:left;
1288        margin-left:1.0in;
1289        text-indent:-.25in;}
1290@list l12:level2
1291        {mso-level-tab-stop:1.0in;
1292        mso-level-number-position:left;
1293        text-indent:-.25in;}
1294@list l12:level3
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1572@list l19:level1
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1580@list l19:level3
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1588@list l19:level5
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1604@list l19:level9
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1608ol
1609        {margin-bottom:0in;}
1610ul
1611        {margin-bottom:0in;}
1612-->
1613</style>
1614<!--[if gte mso 10]>
1615<style>
1616 /* Style Definitions */
1617 table.MsoNormalTable
1618        {mso-style-name:"Table Normal";
1619        mso-tstyle-rowband-size:0;
1620        mso-tstyle-colband-size:0;
1621        mso-style-noshow:yes;
1622        mso-style-priority:99;
1623        mso-style-qformat:yes;
1624        mso-style-parent:"";
1625        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1626        mso-para-margin:0in;
1627        mso-para-margin-bottom:.0001pt;
1628        mso-pagination:widow-orphan;
1629        font-size:10.0pt;
1630        font-family:"Times New Roman","serif";}
1631</style>
1632<![endif]-->
1633<link href=gsasIIfav.png rel="SHORTCUT ICON">
1634<!--[if gte mso 9]><xml>
1635 <o:shapedefaults v:ext="edit" spidmax="14338"/>
1636</xml><![endif]--><!--[if gte mso 9]><xml>
1637 <o:shapelayout v:ext="edit">
1638  <o:idmap v:ext="edit" data="1"/>
1639 </o:shapelayout></xml><![endif]-->
1640</head>
1641
1642<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1643
1644<div class=WordSection1>
1645
1646<h1><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
1647 o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f"
1648 stroked="f">
1649 <v:stroke joinstyle="miter"/>
1650 <v:formulas>
1651  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1652  <v:f eqn="sum @0 1 0"/>
1653  <v:f eqn="sum 0 0 @1"/>
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1664 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1665 <o:lock v:ext="edit" aspectratio="t"/>
1666</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1043" type="#_x0000_t75"
1667 alt="GSAS-II logo" style='position:absolute;margin-left:56pt;margin-top:0;
1668 width:96pt;height:96pt;z-index:1;visibility:visible;mso-wrap-style:square;
1669 mso-wrap-distance-left:0;mso-wrap-distance-top:0;mso-wrap-distance-right:0;
1670 mso-wrap-distance-bottom:0;mso-position-horizontal:right;
1671 mso-position-horizontal-relative:text;mso-position-vertical:absolute;
1672 mso-position-vertical-relative:line' o:allowoverlap="f">
1673 <v:imagedata src="gsas2logo.png"/>
1674 <w:wrap type="square" anchory="line"/>
1675</v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png
1676align=right alt="GSAS-II logo" v:shapes="Picture_x0020_2"><![endif]><span
1677style='mso-fareast-font-family:"Times New Roman"'>Help for GSAS-II<o:p></o:p></span></h1>
1678
1679<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1680is where to find help on various GSAS-II windows and plots. Note that GSAS-II
1681operates with three windows: the main <a href="#Data_tree">GSAS-II data tree</a>
1682window, which provides a hierarchical view of the current project; the <a
1683href="#Data_Frame">GSAS-II data editing</a> window, which shows the contents of
1684a particular section of the project, where values can be examined and changed;
1685and the <a href="#Plots">GSAS-II Plots</a> window, which shows graphical
1686representations of the results. <o:p></o:p></span></p>
1687
1688<div class=MsoNormal align=center style='text-align:center'><span
1689style='mso-fareast-font-family:"Times New Roman"'>
1690
1691<hr size=2 width="100%" align=center>
1692
1693</span></div>
1694
1695<div class=MsoNormal align=center style='text-align:center'><span
1696style='mso-fareast-font-family:"Times New Roman"'>
1697
1698<hr size=2 width="100%" align=center>
1699
1700</span></div>
1701
1702<h2><a name="Data_tree"></a><span style='mso-fareast-font-family:"Times New Roman"'>1.
1703GSAS-II data tree<o:p></o:p></span></h2>
1704
1705<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
1706is a hierarchical view of the data items in your GSAS-II project (name.gpx).
1707Clicking on any item in the tree opens a window where information in that item
1708can be viewed or edited. For example, the <a href="#Sample_Parameters">&quot;Sample
1709Parameters&quot;</a> item under a &#8216;PWDR&#8217; entry contains information
1710about how data were collected, such as the sample temperature <a
1711href="#Sample_Parameters">(see below)</a>. The arrow keys (up &amp; down) move
1712the selection to successive entries in the data tree; both the data window and
1713the associated plot (if any) will change.<o:p></o:p></span></p>
1714
1715<h4><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h4>
1716
1717<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
1718menus associated with this window provide access to many features of GSAS-II,
1719as outlined below: <o:p></o:p></span></p>
1720
1721<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
1722style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1723style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1724&#8216;<b style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; </p>
1725
1726<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1727auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1728style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1729style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1730style='mso-bidi-font-weight:normal'>Open project&#8230;</b> - Open a previously
1731saved GSAS-II project file (name.gpx). If you currently have a project file
1732open, you are asked if it is OK to over write it; Cancel will cancel the
1733process. <b style='mso-bidi-font-weight:normal'>NB</b>: you may open a backup <span
1734class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version
1735of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>&#8230;
1736to e.g. name.gpx to overwrite the current version. Otherwise you may get
1737backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
1738
1739<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1740auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1741style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1742style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1743style='mso-bidi-font-weight:normal'>Save project</b> &#8211; Save the current
1744project. If a file name is shown after &#8216;Loaded Data:&#8217; in the data
1745tree<span style='mso-fareast-font-family:"Times New Roman"'>, it will be saved
1746there. Otherwise, you will be prompted for a new name in a file dialog (you may
1747change directory as well). If the file exists, you will be asked if it OK to
1748overwrite.</span></p>
1749
1750<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1751auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1752style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1753style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1754style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save
1755As&#8230;</span></b><span style='mso-fareast-font-family:"Times New Roman"'> -
1756Save the current project to a new file. A file dialog will be shown to enter
1757the name (and change directory if desired). If the file exists, you will be
1758asked if it OK to overwrite.</span></p>
1759
1760<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1761auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1762style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1763style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1764style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Close
1765project</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
1766&#8211; Close the current project; you will be asked if you want to save it
1767first.</span></p>
1768
1769<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1770auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1771style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1772style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1773style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Exit</span></b><span
1774style='mso-fareast-font-family:"Times New Roman"'> &#8211; Exit the GSAS-II
1775program; if there is a current project you will be asked if you want to save it
1776first. Pressing the red X in the upper right (Windows) also exits (no save
1777option) GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
1778
1779<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
1780style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1781style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1782&#8216;<b style='mso-bidi-font-weight:normal'>Data</b>&#8217; &#8211; </p>
1783
1784<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1785auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1786style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1787style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1788style='mso-bidi-font-weight:normal'>Read powder data&#8230;</b> - Read in
1789powder diffraction patterns (multiple patterns can be selected). GSAS-II can
1790read most of the old GSAS powder format files with the position in <span
1791class=SpellE>centidegrees</span> 2-theta. It can also read &#8220;<span
1792class=SpellE>xye</span>&#8221; format files used by <span class=SpellE>topas</span>
1793where the position is in degrees 2-theta. As each file is read, an old GSAS
1794style &#8220;instrument parameter file&#8221; is searched for; if not found a <span
1795class=SpellE>CuK</span><span style='font-family:Symbol'>a</span> laboratory
1796data set is assumed. </p>
1797
1798<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1799auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1800style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1801style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1802style='mso-bidi-font-weight:normal'>Read image data&#8230;</b> - Read in 2-D
1803powder diffraction images (multiple patterns can be selected). GSAS-II can read
1804many different image file formats including MAR345 files, Quantum ADSC files,
1805and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these
1806formats have data fields that should contain relevant information for the
1807exposure (e.g. wavelength), these are rarely filled in correctly by the data
1808acquisition software. Thus, you should have separately noted this information
1809as it will be needed</p>
1810
1811<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1812auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1813style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1814style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1815style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks&#8230;</b> - Read
1816in a list of powder pattern peak positions as either a d-spacing table or a set
1817of 2<span style='font-family:Symbol'>Q</span> positions; these can be used in
1818GSAS-II powder pattern indexing. </p>
1819
1820<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1821auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1822style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1823style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1824style='mso-bidi-font-weight:normal'>Read single crystal data&#8230;</b> - </p>
1825
1826<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1827auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1828style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1829style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1830style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p>
1831
1832<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1833auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1834style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
1835style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1836style='mso-bidi-font-weight:normal'>Sum image data</b> - </p>
1837
1838<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1839auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1840style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
1841style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1842style='mso-bidi-font-weight:normal'>Add phase</b> - </p>
1843
1844<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1845auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1846style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
1847style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1848style='mso-bidi-font-weight:normal'>Delete phase</b> - </p>
1849
1850<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1851auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1852style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
1853style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1854</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Rename data</b>
1855- </p>
1856
1857<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1858auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1859style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
1860style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1861</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
1862data</b> - </p>
1863
1864<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
1865style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1866style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1867&#8216;<b style='mso-bidi-font-weight:normal'>Calculate</b>&#8217; &#8211; </p>
1868
1869<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1870auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1871style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1872style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1873style='mso-bidi-font-weight:normal'>Make new PDFs</b> &#8211; This creates the
1874pair distribution function (PDF) controls for each powder pattern selected in
1875the dialog box. See <b style='mso-bidi-font-weight:normal'><span
1876style='color:#4F81BD;mso-themecolor:accent1'><a href="#PDF_Controls">PDF
1877Controls</a></span></b> for further directions.</p>
1878
1879<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1880auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1881style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1882style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1883style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b>
1884&#8211; This shows a dialog box with all the parameters for your project; those
1885to be refined are flagged &#8216;True&#8217;, otherwise &#8216;False&#8217;.
1886Blanks indicate parameters that are not <span class=SpellE>refinable</span>.
1887The total number of refined parameters is also shown at the top of the list.
1888The value of each parameter is also given. The parameter names are of the form &#8216;p<span
1889class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the phase index, &#8216;h&#8217;
1890is the histogram index and &#8216;id&#8217; is the item index (if needed).
1891Indexes all begin with &#8216;0&#8217; (zero). Note that for atom positions the
1892value is not a <span class=SpellE>refinable</span> parameter, but the shift in
1893the value is. Position names are, e.g. &#8216;0:<span class=GramE>:Ax:0&#8217;</span>
1894for the x-position of the <span class=SpellE>zeroth</span> atom in the <span
1895class=SpellE>zeroth</span> phase while shift names have a &#8216;d&#8217; in
1896then, e.g. &#8216;0::dAx:0&#8217;. </p>
1897
1898<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1899auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1900style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1901style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1902style='mso-bidi-font-weight:normal'>Refine</b> &#8211; This performs the refinement
1903(Pawley/Rietveld or single crystal) according to the controls set in the <b
1904style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b> data
1905tree item.</p>
1906
1907<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1908auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1909style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1910style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1911style='mso-bidi-font-weight:normal'>Sequential refine</b> - </p>
1912
1913<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1914auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1915style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1916style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1917style='mso-bidi-font-weight:normal'>Solve</b> - </p>
1918
1919<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
1920style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1921style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1922&#8216;<b style='mso-bidi-font-weight:normal'>Import</b>&#8217; &#8211; </p>
1923
1924<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1925auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1926style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1927style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1928style='mso-bidi-font-weight:normal'>Import Phase (specific) - </b></p>
1929
1930<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
1931auto;text-indent:-.25in;mso-list:l9 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
1932style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1933style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1934style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP&#8230;</b></p>
1935
1936<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
1937auto;text-indent:-.25in;mso-list:l9 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
1938style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1939style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1940style='mso-bidi-font-weight:normal'>Import Phase PDB&#8230;</b></p>
1941
1942<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
1943auto;text-indent:-.25in;mso-list:l9 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
1944style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1945style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1946style='mso-bidi-font-weight:normal'>Import Phase CIF&#8230;</b></p>
1947
1948<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
1949auto;text-indent:-.25in;mso-list:l9 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
1950style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1951style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1952style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>&#8230;</b></p>
1953
1954<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1955auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1956style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1957style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1958style='mso-bidi-font-weight:normal'>Import Powder Pattern&#8230;</b> - </p>
1959
1960<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1961auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1962style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1963style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1964style='mso-bidi-font-weight:normal'>Import HKLs&#8230;</b> - </p>
1965
1966<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
1967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
1969&#8216;<b style='mso-bidi-font-weight:normal'>Export</b>&#8217; &#8211;</p>
1970
1971<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1972auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1973style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1974style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1975style='mso-bidi-font-weight:normal'>Export Powder Patterns&#8230;</b> - </p>
1976
1977<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1978auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1979style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1980style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1981style='mso-bidi-font-weight:normal'>Export All Peak Lists&#8230;</b> - </p>
1982
1983<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1984auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1985style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
1986style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1987style='mso-bidi-font-weight:normal'>Export HKLs&#8230;</b> - </p>
1988
1989<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1990auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1991style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
1992style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1993style='mso-bidi-font-weight:normal'>Export PDF&#8230;</b> - </p>
1994
1995<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1996auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
1997style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
1998style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1999style='mso-bidi-font-weight:normal'>Export Phase&#8230;</b> - </p>
2000
2001<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
2002text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
2003style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
2004style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2005style='mso-bidi-font-weight:normal'>Export CIF&#8230;</b> - </p>
2006
2007<div class=MsoNormal align=center style='text-align:center'><span
2008style='mso-fareast-font-family:"Times New Roman"'>
2009
2010<hr size=2 width="100%" align=center>
2011
2012</span></div>
2013
2014<div class=MsoNormal align=center style='text-align:center'><span
2015style='mso-fareast-font-family:"Times New Roman"'>
2016
2017<hr size=2 width="100%" align=center>
2018
2019</span></div>
2020
2021<h2><a name="Data_Frame"><span style='mso-fareast-font-family:"Times New Roman"'>2.
2022GSAS-II Data Editing Window</span></a><span style='mso-fareast-font-family:
2023"Times New Roman"'><o:p></o:p></span></h2>
2024
2025<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Different
2026information is displayed in the Data Editing Window, depending on which section
2027of the <a href="#Data_tree">data tree</a> is selected. For example, clicking on
2028the &quot;Notebook&quot; entry of the tree brings up the Notebook editing
2029window described below. <o:p></o:p></span></p>
2030
2031<h4><a name=Notebook><span style='mso-fareast-font-family:"Times New Roman"'>Notebook</span></a><span
2032style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
2033
2034<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2035window provides a place for you to enter whatever text commentary you wish.
2036Each time you enter this window, a date/time entry is provided for you. A
2037possibly useful technique is to select a portion of the console window after a
2038refinement completes (it will contain refinement results with residuals, new
2039values &amp; <span class=SpellE>esds</span>) and paste it into this Notebook
2040window so it becomes a part of your project file.<o:p></o:p></span></p>
2041
2042<h4><a name=Controls><span style='mso-fareast-font-family:"Times New Roman"'>Controls</span></a><span
2043style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
2044
2045<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2046window provides the main controls for the major calculations in GSAS-II. At
2047present only Refinement Controls are presented. <o:p></o:p></span></p>
2048
2049<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Two
2050of the main refinement tools are the <span class=SpellE><span class=GramE>fortran</span></span>
2051MINPACK <span class=SpellE>lmdif</span> and <span class=SpellE>lmder</span>
2052algorithms wrapped in python as provided in the <span class=SpellE>Scipy</span>
2053package and a third one is a python version utilizing only the <span
2054class=SpellE>numpy</span> package. The purpose is to </span>minimize the sum of
2055the squares of M<span style='mso-fareast-font-family:"Times New Roman"'>
2056nonlinear functions in N variables by a modification of the <span class=SpellE>Levenberg</span>-Marquardt
2057algorithm. The <span class=SpellE>lmdif</span> and <span class=SpellE>lmder</span>
2058routines were written by </span>Burton S. <span class=SpellE>Garbow</span>,
2059Kenneth E. <span class=SpellE>Hillstrom</span>, <span class=GramE>Jorge</span>
2060J. <span class=GramE>More (Argonne National Laboratory, 1980).</span> The
2061python/numpy version was developed by us based on the material in Numerical
2062Recipes (Press, Flannery, <span class=SpellE><span class=GramE>Teulosky</span></span>
2063&amp; <span class=SpellE>Vetterling</span>) for the <span class=SpellE>Levenberg</span>-Marquardt
2064algorithm.<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
2065
2066<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2067
2068<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo2'><![if !supportLists]><span
2069style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2070style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2071style='mso-fareast-font-family:"Times New Roman"'>Select whether the refinement
2072uses &#8216;analytic <span class=SpellE>Jacobian</span>&#8217;, &#8216;analytic
2073Hessian&#8217; or &#8216;numeric&#8217; derivatives. The last is slower and
2074perhaps a bit less accurate, but may be needed if the analytic functions are
2075not fully developed. The <span class=SpellE>Jacobian</span> matrix is shaped N
2076x M (parameters x observations) and is much larger than the Hessian matrix
2077which is shaped M x M (parameters x parameters). Generally use &#8216;analytic
2078Hessian&#8217; for routine work.<o:p></o:p></span></p>
2079
2080<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo2'><![if !supportLists]><span
2081style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2082style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2083style='mso-fareast-font-family:"Times New Roman"'>Select &#8216;Min
2084delta-M/M&#8217; for convergence; the refinement will stop when the change in
2085the minimization function is less than this value. Set Min delta-M/M = 1.0 to
2086force just a single cycle to be performed. A value less than 10<sup>-4</sup>
2087(the default) generally gives no better result. The allowed range is 10<sup>-9</sup>
2088to 1.0.<o:p></o:p></span></p>
2089
2090<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo2'><![if !supportLists]><span
2091style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2092style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2093style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
2094Jacobean&#8217; is chosen then select &#8216;Initial shift factor&#8217; for
2095the first cycle of refinement. This value is modified by the least squares
2096routine. The allowed range is 10<sup>-5</sup> to 100. Smaller values may be
2097needed if your initial <span class=GramE>refinement</span> trials immediately
2098diverge, however make sure your starting parameter values are
2099&#8216;reasonable&#8217;. The selected default (=1.0) normally gives good
2100performance.<o:p></o:p></span></p>
2101
2102<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo2'><![if !supportLists]><span
2103style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2104style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2105style='mso-fareast-font-family:"Times New Roman"'>If &#8216;analytic
2106Hessian&#8217; is chosen then select &#8216;Max cycles&#8217;, the maximum
2107number of least squares cycles to be performed. Least squares cycles are
2108determined by the number of times a new Hessian matrix is computes; the <span
2109class=SpellE>Levenberg</span>-Marquardt algorithm may compute the function
2110several times between cycles as it finds the optimal value of the Marquardt
2111coefficient. Choices are given in the pull down selection; the default is 3
2112cycles.<o:p></o:p></span></p>
2113
2114<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l13 level1 lfo2'><![if !supportLists]><span
2115style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2116style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2117style='mso-fareast-font-family:"Times New Roman"'>Select data for sequential
2118refinement; the data sets may be done in &#8216;reverse order&#8217;. <o:p></o:p></span></p>
2119
2120<h4>Covariance<span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
2121
2122<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2123window is blank; the GSASII Plots window &#8216;<a href="#Covariance">Covariance&#8217;</a>
2124shows a graphical representation of the variance-covariance matrix <o:p></o:p></span></p>
2125
2126<h4><a name=Constraints><span style='mso-fareast-font-family:"Times New Roman"'>Constraints<o:p></o:p></span></a></h4>
2127
2128<span style='mso-bookmark:Constraints'></span>
2129
2130<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2131window shows the constraints to be used in a refinement. It is organized into
2132three tabbed pages. &#8216;Phase constraints&#8217; contain those involving
2133parameters that describe aspects of the crystalline phases to be used in the
2134refinement (e.g. atom coordinates, thermal motion and site fraction
2135parameters). &#8216;Histogram/Phase constraints&#8217; are those which describe
2136aspects of the pattern that depend on both the phase and the data set used in
2137the refinement (e.g. </span><span style='font-family:Symbol;mso-fareast-font-family:
2138"Times New Roman"'>m</span><span style='mso-fareast-font-family:"Times New Roman"'>strain
2139and crystallite size parameters). &#8216;Histogram constraints&#8217; are those
2140that depend only on the data set (e.g. profile coefficients U<span class=GramE>,V,W,X</span>
2141and Y).<o:p></o:p></span></p>
2142
2143<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2144
2145<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l15 level1 lfo3'><![if !supportLists]><span
2146style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2147style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2148style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the
2149parameter types you wish to constrain. Each will have the same possibilities in
2150the &#8216;Edit menu.<o:p></o:p></span></p>
2151
2152<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l15 level1 lfo3'><![if !supportLists]><span
2153style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2154style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2155style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2156style='mso-bidi-font-weight:normal'>Edit</b>&#8217; &#8211; <o:p></o:p></span></p>
2157
2158<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2159auto;text-indent:-.25in;mso-list:l15 level2 lfo3'><![if !supportLists]><span
2160style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2161style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2162class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
2163"Times New Roman"'>Add</span></b></span><b style='mso-bidi-font-weight:normal'><span
2164style='mso-fareast-font-family:"Times New Roman"'> Hold</span></b><span
2165style='mso-fareast-font-family:"Times New Roman"'> &#8211; select a parameter
2166that you wish to remain fixed although other parameters of the same type may be
2167selected as a group for refinement. For example, if the space group for a phase
2168has a polar axis (e.g. the b-axis in P2<sub>1</sub>), then one atom y-parameter
2169is arbitrary and should be selected for a Hold to keep the structure from
2170drifting up or down the y-axis during refinement. If selected, a dialog box
2171will appear showing the list of available parameters; select one and then OK to
2172implement it, Cancel will cancel the operation. The held parameter will be
2173shown in the constraint window with the keyword &#8216;FIXED&#8217;. A Delete
2174button can be used to remove it.<o:p></o:p></span></p>
2175
2176<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2177auto;text-indent:-.25in;mso-list:l15 level2 lfo3'><![if !supportLists]><span
2178style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2179style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2180style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
2181equivalence</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2182&#8211; select a list of parameters that should have the same value (possibly
2183with a non-unitary multiplier for some). Examples are a list of atoms with the
2184same thermal motion <span class=SpellE>Uiso</span>, sets of profile
2185coefficients U<span class=GramE>,V,W</span> across multiple data sets. If
2186selected, a dialog box will appear with a list of the available parameters.
2187Select one and press OK; a second dialog box will appear with only those
2188parameters that can be made equivalent to the first one. Choose those and press
2189OK. Cancel in either dialog will cancel the operation. The equivalenced
2190parameters will show as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0;
2191usually M1=1.0 and M2=-1.0, but can be changed via the &#8216;Edit&#8217;
2192button. The keyword &#8216;EQUIV&#8217; marks it as <span class=GramE>an
2193equivalence</span>. A Delete button can be used to remove it.<o:p></o:p></span></p>
2194
2195<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2196auto;text-indent:-.25in;mso-list:l15 level2 lfo3'><![if !supportLists]><span
2197style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
2198style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2199style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
2200constraint</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2201&#8211; select a list of parameters whose sum (with possible non-unitary
2202multipliers) is fixed. For example, the sum of site fractions for atoms on the
2203same site could be fixed to unity. If selected, a dialog box will appear with a
2204list of the available parameters. Select one and press OK; a second dialog box
2205will appear with only those parameters that can be used in a constraint with
2206the first one. Choose those and press OK. Cancel in either dialog will cancel
2207the operation. The equivalenced parameters will show as an equation of the form
2208M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+&#8230;=C; the
2209multipliers M1, <span class=GramE>M2, &#8230;</span> and C can be changed via
2210the &#8216;Edit&#8217; button. The keyword &#8216;CONSTR&#8217; marks it as a
2211constraint. A Delete button can be used to remove it.<o:p></o:p></span></p>
2212
2213<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
2214text-indent:-.25in;mso-list:l15 level2 lfo3'><![if !supportLists]><span
2215style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
2216style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2217style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add
2218function</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2219&#8211; this is very similar the &#8220;Add constraint&#8221; type except that
2220the result of the sum can be varied in the refinement. The keyword
2221&#8216;FUNCT&#8217; marks it as a function; the &#8216;Refine?&#8217; box
2222indicates your choice to refine the result of the sum. A Delete button can be used
2223to remove it.<o:p></o:p></span></p>
2224
2225<h4><a name=Restraints><span style='mso-fareast-font-family:"Times New Roman"'>Restraints</span></a><span
2226style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
2227
2228<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2229window is empty<o:p></o:p></span></p>
2230
2231<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2232
2233<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Nothing
2234just yet<o:p></o:p></span></p>
2235
2236<h4><a name=Sequential></a><u><span style='mso-fareast-font-family:"Times New Roman"'>Sequential</span></u><span
2237style='mso-fareast-font-family:"Times New Roman"'> refinement results<o:p></o:p></span></h4>
2238
2239<p class=MsoNormal>In this window is tabulated the results of your sequential
2240refinement. The columns are the parameter names; the naming convention is
2241&#8216;p<span class=GramE>:h:name:n&#8217;</span> where p is the phase number,
2242h is the histogram number, name is the parameter name, and num (if needed) is
2243the item number (e.g. atom number). The rows are the data sets used in the
2244sequential refinement.</p>
2245
2246<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2247
2248<h5><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h5>
2249
2250<h3>Histograms</h3>
2251
2252<p class=MsoNormal>These are shown in the data tree with a prefix of
2253&#8216;PWDR&#8217;, &#8217;HKLF&#8217;, &#8216;IMG&#8217;, &#8216;PDF&#8217; or
2254&#8216;XXXX&#8217; (future &#8211; restraints??) and usually a file name. These
2255constitute the data sets (&#8216;Histograms&#8217;) to be used by GSAS-II for
2256analysis. Selection of these items does not produce any information in the data
2257window but does display the data in the Plots Window. They are described below.</p>
2258
2259<h3><a name="PWD_Analysis"></a>Powder Histograms - PWDR</h3>
2260
2261<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
2262a powder diffraction data set (prefix &#8216;PWDR&#8217;) is selected from the </span><a
2263href="#Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>data
2264tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a variety
2265of subcategories in the tree are shown. The items that are shown depend on the
2266data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>
2267
2268<h5><a name=Comments></a><a name=""></a><span style='mso-bookmark:Comments'><span
2269style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></span></h5>
2270
2271<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo4'><span
2272style='mso-bookmark:Comments'><![if !supportLists]><span style='mso-fareast-font-family:
2273"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2274</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu
2275&#8216;<b style='mso-bidi-font-weight:normal'>Analysis</b>&#8217; &#8211; <o:p></o:p></span></span></p>
2276
2277<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
2278text-indent:-.25in;mso-list:l16 level1 lfo5'><span style='mso-bookmark:Comments'><![if !supportLists]><span
2279style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2280style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2281style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Analyze</span></b></span><span
2282style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'>
2283&#8211; this produces a &#8216;normal probability&#8217; plot for the
2284refinement result as bounded by the limits. The slope and intercept of the
2285curve in the central region (-1 &lt; </span></span><span style='mso-bookmark:
2286Comments'><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span></span><span
2287style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'>/</span></span><span
2288style='mso-bookmark:Comments'><span style='font-family:Symbol;mso-fareast-font-family:
2289"Times New Roman"'>s</span></span><span style='mso-bookmark:Comments'><span
2290style='mso-fareast-font-family:"Times New Roman"'> &lt; 1) are shown on the
2291plot status line. The slope is the square root of GOF for the best fit set of
2292data points (~68% of the data).<o:p></o:p></span></span></p>
2293
2294<h4><span style='mso-bookmark:Comments'><u>Comments<o:p></o:p></u></span></h4>
2295
2296<p class=MsoNormal><span style='mso-bookmark:Comments'>This window shows
2297whatever comment lines (preceded by &#8220;#&#8221;) found when the powder data
2298file was read by GSAS-II. If you are lucky, there will be useful information
2299here (e.g. sample name, date collected, wavelength used, etc.). If not, this window
2300will be blank. The text is read-only in that anything you try to enter here is
2301not saved.</span></p>
2302
2303<span style='mso-bookmark:Comments'></span>
2304
2305<h4><a name=Limits><u><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></u></a><u><span
2306style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></u></h4>
2307
2308<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2309window shows the limits in position to be used in any fitting for this powder
2310pattern. The &#8216;original&#8217; values are obtained from the minimum &amp;
2311maximum values in the powder pattern. You can modify &#8216;changed&#8217; as
2312needed.<o:p></o:p></span></p>
2313
2314<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2315
2316<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2317style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2318style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2319style='mso-fareast-font-family:"Times New Roman"'>You can change <span
2320class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the
2321&#8216;changed&#8217; row as needed. Use the mouse to select the value to be
2322changed (the background on the box will be blue or have a black border or a
2323vertical bar will appear in the value), then enter the new value and press
2324Enter or click the mouse elsewhere in the Background window. This will set the
2325new value.<o:p></o:p></span></p>
2326
2327<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2328style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2329style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2330style='mso-fareast-font-family:"Times New Roman"'>Modify the values of
2331&#8216;changed&#8217;; this can be done on the plot by dragging the limit bars
2332(left &#8211; vertical green dashed line, right &#8211; vertical red dashed
2333line) into position. A left or right mouse click on a data point on the plot
2334will set the associated limit. In either case the appropriate value on the
2335&#8216;changed&#8217; row will be updated immediately.<o:p></o:p></span></p>
2336
2337<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2338style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2339style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2340style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2341style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></p>
2342
2343<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
2344text-indent:-.25in;mso-list:l3 level2 lfo6;tab-stops:list 1.0in'><![if !supportLists]><span
2345style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2346style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2347style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
2348style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
2349limits shown to other selected powder patterns. If used, a dialog box (Copy
2350Parameters) will appear showing the list of available powder patterns, you can
2351copy the limits parameters to any or all of them; select &#8216;All&#8217; to
2352copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
2353&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
2354
2355<h4><a name=Background><u><span style='mso-fareast-font-family:"Times New Roman"'>Background<o:p></o:p></span></u></a></h4>
2356
2357<span style='mso-bookmark:Background'></span>
2358
2359<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2360window shows the choice of background functions and coefficients to be used in
2361fitting this powder pattern. There are three types of contributions available
2362for the background:<o:p></o:p></span></p>
2363
2364<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1).
2365A continuous empirical function (&#8216;<span class=SpellE>chebyschev</span>&#8217;,
2366&#8216;cosine&#8217;, &#8216;<span class=SpellE><span class=GramE>lin</span></span>
2367interpolate&#8217;, &#8216;inv interpolate&#8217; &amp; &#8216;log
2368interpolate&#8217;). The latter three select fixed points with spacing that is <span
2369class=GramE>either equal</span>, inversely equal or equal on a log scale of the
2370x-coordinate. The set of magnitudes at each point then comprise the background
2371variables. All are refined when refine is selected.<o:p></o:p></span></p>
2372
2373<p class=MsoNormal style='tab-stops:0in'><span style='mso-fareast-font-family:
2374"Times New Roman"'>2). A set of Debye diffuse scattering equation terms of the
2375form:<br>
2376</span><!--[if gte msEquation 12]><m:oMath><i style='mso-bidi-font-style:normal'><span
2377 style='font-family:"Cambria Math","serif";mso-fareast-font-family:"Times New Roman"'><span
2378 style='mso-tab-count:2'> </span><m:r>B</m:r><m:r>=</m:r><m:r>A</m:r></span></i><m:d><m:dPr><span
2379   style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2380   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2381   normal'><m:ctrlPr></m:ctrlPr></span></m:dPr><m:e><m:f><m:fPr><m:type m:val="skw"/><span
2382     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2383     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2384     normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i style='mso-bidi-font-style:
2385     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2386     "Times New Roman"'><m:r>sinQR</m:r></span></i></m:num><m:den><i
2387     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2388     mso-fareast-font-family:"Times New Roman"'><m:r>QR</m:r></span></i></m:den></m:f></m:e></m:d><m:sSup><m:sSupPr><span
2389   style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2390   mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2391   normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
2392   normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2393   "Times New Roman"'><m:r>e</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
2394   normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2395   "Times New Roman"'><m:r>-</m:r><m:r>U</m:r></span></i><m:sSup><m:sSupPr><span
2396     style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2397     mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2398     normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
2399     normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2400     "Times New Roman"'><m:r>Q</m:r></span></i></m:e><m:sup><i
2401     style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2402     mso-fareast-font-family:"Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup></m:sup></m:sSup></m:oMath><![endif]--><![if !msEquation]><span
2403style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
2404"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
2405top:16.0pt;mso-text-raise:-16.0pt;mso-ansi-language:EN-US;mso-fareast-language:
2406EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
2407 type="#_x0000_t75" style='width:133.5pt;height:38.25pt'>
2408 <v:imagedata src="gsasII_files/image001.png" o:title="" chromakey="white"/>
2409</v:shape><![endif]--><![if !vml]><img width=178 height=51
2410src="gsasII_files/image005.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
2411style='mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:
24121'>&nbsp;&nbsp;&nbsp;&nbsp; </span><o:p></o:p></span></p>
2413
2414<p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>where</span></span><span
2415style='mso-fareast-font-family:"Times New Roman"'> A,R &amp; U are the possible
2416variables and can be individually selected as desired; Q = 2</span><span
2417style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>p</span><span
2418style='mso-fareast-font-family:"Times New Roman"'>/d.<o:p></o:p></span></p>
2419
2420<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3).
2421A set of individual Bragg peaks using the pseudo-Voigt profile function as
2422their shapes. Their parameters are &#8216;pos&#8217;, &#8217;<span
2423class=SpellE>int</span>&#8217;, &#8216;sig&#8217; &amp; &#8216;<span
2424class=SpellE>gam</span>&#8217;; each can be selected for refinement. The
2425default values for sig &amp; <span class=SpellE>gam</span> (=0.10) are for very
2426sharp peaks, you may adjust them accordingly to the kind of peak you are trying
2427to fit before trying to refine them.<o:p></o:p></span></p>
2428
2429<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2430
2431<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2432style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2433style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2434style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2435style='mso-bidi-font-weight:normal'>File</b>&#8217; &#8211; <o:p></o:p></span></p>
2436
2437<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2438auto;text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
2439style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2440style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2441style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
2442style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the background
2443parameters shown to other selected powder patterns. If used, a dialog box (Copy
2444Parameters) will appear showing the list of available powder patterns, you can
2445copy the background parameters to any or all of them; select &#8216;All&#8217;
2446to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
2447&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
2448
2449<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2450style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2451style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2452style='mso-fareast-font-family:"Times New Roman"'>You can select a different
2453Background function from the pull down tab.<o:p></o:p></span></p>
2454
2455<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2456style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2457style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2458style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine/not
2459refine the background coefficients.<o:p></o:p></span></p>
2460
2461<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2462style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2463style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2464style='mso-fareast-font-family:"Times New Roman"'>You can select the number of background
2465coefficients to be used (1-36).<o:p></o:p></span></p>
2466
2467<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2468style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2469style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2470style='mso-fareast-font-family:"Times New Roman"'>You can change individual
2471background coefficient values. Enter the value then press Enter or click the
2472mouse elsewhere in the Background window. This will set the new value.<o:p></o:p></span></p>
2473
2474<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2475style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2476style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2477style='mso-fareast-font-family:"Times New Roman"'>You can introduce one or more
2478Debye scattering terms into the background. For each one you should enter a
2479sensible value for &#8216;R&#8217; &#8211; an expected <span class=SpellE>interatomic</span>
2480distance in an amorphous phase is appropriate. Select parameters to refine;
2481usually start with the &#8216;A&#8217; coefficients.<o:p></o:p></span></p>
2482
2483<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
2484style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2485style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2486style='mso-fareast-font-family:"Times New Roman"'>You can introduce single
2487Bragg peaks into the background. For each you should specify at least the
2488position. Select parameters to refine; usually start with the &#8216;<span
2489class=SpellE>int</span>&#8217; coefficients.<o:p></o:p></span></p>
2490
2491<h4><a name="Instrument_Parameters"><u><span style='mso-fareast-font-family:
2492"Times New Roman"'>Instrument Parameters</span></u></a><u><span
2493style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></u></h4>
2494
2495<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2496window shows the instrument parameters for the selected powder data set. <o:p></o:p></span></p>
2497
2498<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2499
2500<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo9'><![if !supportLists]><span
2501style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2502style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2503style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2504style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <o:p></o:p></span></p>
2505
2506<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2507auto;text-indent:-.25in;mso-list:l14 level1 lfo10'><![if !supportLists]><span
2508style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2509style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2510style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reset
2511profile </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
2512resets the values for the instrument parameters to the default values shown in
2513parentheses for each entry.<o:p></o:p></span></p>
2514
2515<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2516auto;text-indent:-.25in;mso-list:l14 level1 lfo10'><![if !supportLists]><span
2517style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2518style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2519style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
2520style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
2521instrument parameters shown to other selected powder patterns. If used, a
2522dialog box (Copy Parameters) will appear showing the list of available powder
2523patterns, you can copy the instrument parameters to any or all of them; select
2524&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
2525do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
2526
2527<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2528auto;text-indent:-.25in;mso-list:l14 level1 lfo10'><![if !supportLists]><span
2529style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
2530style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2531style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
2532radiation</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2533&#8211; this changes the radiation between single wavelength (e.g. for
2534synchrotron source) and K</span><sub><span style='font-family:Symbol;
2535mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
2536style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
2537style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
2538style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
2539style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
2540style='mso-fareast-font-family:"Times New Roman"'> wavelength pairs (e.g. a
2541laboratory tube source).<o:p></o:p></span></p>
2542
2543<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo9'><![if !supportLists]><span
2544style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2545style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2546style='mso-fareast-font-family:"Times New Roman"'>You can change any of the
2547profile coefficients<o:p></o:p></span></p>
2548
2549<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo9'><![if !supportLists]><span
2550style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2551style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2552style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine any
2553profile coefficients. <b style='mso-bidi-font-weight:normal'>NB</b>: In certain
2554circumstances some choices are ignored e.g. Zero is not refined during peak
2555fitting. Also some choices may lead to unstable refinement, e.g. <span
2556class=GramE>Lam</span> refinement and lattice parameter refinement. Examine the
2557&#8216;</span><a href="#Covariance"><span style='mso-fareast-font-family:"Times New Roman"'>Covariance&#8217;</span></a><span
2558style='mso-fareast-font-family:"Times New Roman"'> display for highly
2559correlated parameters.<o:p></o:p></span></p>
2560
2561<h4><a name="Sample_Parameters"></a><u><span style='mso-fareast-font-family:
2562"Times New Roman"'>Sample Parameters<o:p></o:p></span></u></h4>
2563
2564<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2565window... <o:p></o:p></span></p>
2566
2567<h5><a name="Powder_Peaks"></a><a name="Peak_List"><span style='mso-bookmark:
2568Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What can
2569I do here?<o:p></o:p></span></span></a></h5>
2570
2571<h4><span style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
2572style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span><span
2573style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
2574
2575<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2576window shows the list of peaks that will be used by the peak fitting
2577refinement. It is filled by picking peaks in the powder pattern displayed in
2578the GSASII Plots window as a sequence of &#8216;+&#8217; marks.<o:p></o:p></span></p>
2579
2580<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
2581
2582<h5><a name="Index_Peaks"></a><a name="Index_Peak_List"></a><span
2583style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What
2584can I do here? <o:p></o:p></span></span></h5>
2585
2586<h5><span style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:
2587"Times New Roman"'><o:p>&nbsp;</o:p></span></span></h5>
2588
2589<h4><span style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:
2590"Times New Roman"'>Index Peak List</span></span><span style='mso-fareast-font-family:
2591"Times New Roman"'><o:p></o:p></span></h4>
2592
2593<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2594window shows the list of peaks that will be used for indexing (see </span><a
2595href="#Unit_Cells_List"><span style='mso-fareast-font-family:"Times New Roman"'>Unit
2596Cells List</span></a><span style='mso-fareast-font-family:"Times New Roman"'>).
2597It must be filled before indexing can proceed. When indexing is completed, this
2598display will show the resulting <span class=SpellE>hkl</span> values for every
2599indexed reflection along with the calculated d-spacing (&#8216;d-<span
2600class=SpellE>calc</span>&#8217;) for the selected unit cell in </span><a
2601href="#Unit_Cells_List"><span style='mso-fareast-font-family:"Times New Roman"'>Unit
2602Cells List</span></a><span style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
2603
2604<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2605
2606<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l19 level1 lfo11'><![if !supportLists]><span
2607style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2608style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2609style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2610style='mso-bidi-font-weight:normal'>Operations</b>&#8217; &#8211; <b
2611style='mso-bidi-font-weight:normal'>Load/Reload</b> &#8211; loads the peak
2612positions &amp; intensities from the </span><a href="#Peak_List"><span
2613style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></a><span
2614style='mso-fareast-font-family:"Times New Roman"'> to make them available for
2615the indexing routine. The d-<span class=SpellE>obs</span> is obtained from
2616Bragg&#8217;s Law after applying the Zero correction shown on the </span><a
2617href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman"'>Instrument
2618Parameters</span></a><span style='mso-fareast-font-family:"Times New Roman"'>
2619table to the position shown here.<o:p></o:p></span></p>
2620
2621<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l19 level1 lfo11'><![if !supportLists]><span
2622style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2623style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2624style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual
2625peaks from indexing by <span class=SpellE>unchecking</span> the corresponding
2626&#8216;use&#8217; box.<o:p></o:p></span></p>
2627
2628<h4><a name="Cell_Indexing_Refine"></a><a name="Unit_Cells_List"></a><span
2629style='mso-bookmark:Cell_Indexing_Refine'><span style='mso-fareast-font-family:
2630"Times New Roman"'>Unit Cells List</span></span><span style='mso-fareast-font-family:
2631"Times New Roman"'><o:p></o:p></span></h4>
2632
2633<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2634window... <o:p></o:p></span></p>
2635
2636<h4><a name="Reflection_List"><span style='mso-fareast-font-family:"Times New Roman"'>Reflection
2637List</span></a><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
2638
2639<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2640window... <o:p></o:p></span></p>
2641
2642<h3>Single Crystal Histograms - HKLF</h3>
2643
2644<h3><span style='mso-fareast-font-family:"Times New Roman"'>Pair Distribution
2645Functions - PDF<o:p></o:p></span></h3>
2646
2647<h4><a name="PDF_Controls"></a><span style='mso-fareast-font-family:"Times New Roman"'>PDF
2648Controls<o:p></o:p></span></h4>
2649
2650<p class=MsoNormal>This window </p>
2651
2652<h4><a name="I_Q"></a><span class=GramE><span style='mso-fareast-font-family:
2653"Times New Roman"'>I(</span></span><span style='mso-fareast-font-family:"Times New Roman"'>Q),
2654<a name="S_Q"></a>S(Q), <a name="F_Q"></a>F(Q) &amp; <a name="G_R"></a>G(R)<o:p></o:p></span></h4>
2655
2656<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2657window... <o:p></o:p></span></p>
2658
2659<h3><span style='mso-fareast-font-family:"Times New Roman"'>2-D Images &#8211;
2660IMG<o:p></o:p></span></h3>
2661
2662<h4><a name=Images>Image Controls</a></h4>
2663
2664<span style='mso-bookmark:Images'></span>
2665
2666<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2667window... <o:p></o:p></span></p>
2668
2669<h4><a name="_Image_Masks"></a><a href="#_Image_Masks"><span style='color:#4F81BD;
2670mso-themecolor:accent1;text-decoration:none;text-underline:none'>Image Ma<span
2671style='mso-bookmark:Image_Masks'></span>sks</span></a><![if !supportNestedAnchors]><a
2672name="Image_Masks"></a><![endif]></h4>
2673
2674<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2675window... <o:p></o:p></span></p>
2676
2677<h3>Phase Windows</h3>
2678
2679<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>When
2680a phase is selected from the <a href="#Data_tree">data tree</a>, parameters are
2681shown for that selected phase in a tabbed window. Clicking on each tab raises
2682the windows listed below. Each tab is identified by the underlined phrase in
2683the following:<o:p></o:p></span></p>
2684
2685<h4><a name=General></a><a name="_Ref317241833"><span style='mso-bookmark:General'><u>General</u>
2686Phase Parameters</span></a><span style='mso-bookmark:General'></span></h4>
2687
2688<span style='mso-bookmark:General'></span>
2689
2690<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
2691gives overall parameters describing the phase such as the name, space group,
2692the unit cell parameters and overall parameters for the atom present in the
2693phase. It also has the controls for computing Fourier maps for this phase.<o:p></o:p></span></p>
2694
2695<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2696
2697<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2698style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2699style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2700style='mso-fareast-font-family:"Times New Roman"'>Menu &#8216;<b
2701style='mso-bidi-font-weight:normal'>Compute&#8217;</b> &#8211; The compute menu
2702shows computations that are possible for this phase.<o:p></o:p></span></p>
2703
2704<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2705auto;text-indent:-.25in;mso-list:l0 level2 lfo12'><![if !supportLists]><span
2706style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2707style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2708style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Fourier
2709maps</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
2710compute Fourier maps according to the controls set at bottom of General page.<o:p></o:p></span></p>
2711
2712<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2713style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2714style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2715style='mso-fareast-font-family:"Times New Roman"'>The items in the upper part
2716of the General page that can be changed are Phase name, Phase type, Space
2717group, unit cell parameters &amp; refine flag. These are described in turn:<u><o:p></o:p></u></span></p>
2718
2719<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2720auto;text-indent:-.25in;mso-list:l0 level2 lfo12'><![if !supportLists]><span
2721style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2722style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2723style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase
2724name</span></b><span style='mso-fareast-font-family:"Times New Roman"'> &#8211;
2725this is the name assigned to this phase. It should only be changed when the
2726phase is initialized or imported.<u><o:p></o:p></u></span></p>
2727
2728<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2729auto;text-indent:-.25in;mso-list:l0 level2 lfo12'><![if !supportLists]><span
2730style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2731style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2732style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Phase
2733type &#8211; </span></b><span style='mso-fareast-font-family:"Times New Roman"'>this
2734can only be set when there are no atoms in the Atoms page for this phase.
2735Select it when the phase is initialized.<u><o:p></o:p></u></span></p>
2736
2737<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2738auto;text-indent:-.25in;mso-list:l0 level2 lfo12'><![if !supportLists]><span
2739style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
2740style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2741style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Space
2742group</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2743&#8211; this should be set when the phase is initialized; it can be changed later.
2744Be careful about the impact on Atom site symmetry and multiplicity if you do.
2745GSAS-II will recognize any legal space group symbol using the short Hermann-<span
2746class=SpellE>Mauguin</span> forms; put a space between the axial fields (e.g.
2747&#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups with a choice
2748of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where
2749the center of inversion is located at the origin. The choice of space group
2750will set the available unit cell parameters.<u><o:p></o:p></u></span></p>
2751
2752<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2753auto;text-indent:-.25in;mso-list:l0 level2 lfo12'><![if !supportLists]><span
2754style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
2755style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2756style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine
2757unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
2758&#8211; set this flag to refine the unit cell parameters in a Rietveld or
2759Pawley refinement. The actual parameters refined are the symmetry allowed terms
2760(A<sub>0</sub>-A<sub>5</sub>) in the expression</span><i style='mso-bidi-font-style:
2761normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2762"Times New Roman"'><br>
2763</span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span
2764    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2765    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2766    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
2767    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2768    "Times New Roman"'><m:r>d</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
2769    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2770    "Times New Roman"'><m:r>*2</m:r></span></i></m:sup></m:sSup><i
2771  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2772  mso-fareast-font-family:"Times New Roman"'><m:r>=</m:r></span></i><m:sSub><m:sSubPr><span
2773    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2774    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2775    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
2776    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2777    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
2778    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2779    "Times New Roman"'><m:r>0</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
2780    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2781    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2782    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
2783    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2784    "Times New Roman"'><m:r>h</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
2785    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2786    "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
2787  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2788  mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
2789    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2790    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2791    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
2792    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2793    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
2794    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2795    "Times New Roman"'><m:r>1</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
2796    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2797    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2798    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
2799    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2800    "Times New Roman"'><m:r>k</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
2801    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2802    "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
2803  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2804  mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
2805    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2806    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2807    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
2808    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2809    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
2810    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2811    "Times New Roman"'><m:r>2</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span
2812    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2813    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2814    normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style:
2815    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2816    "Times New Roman"'><m:r>l</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style:
2817    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2818    "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i
2819  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2820  mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
2821    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2822    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2823    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
2824    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2825    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
2826    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2827    "Times New Roman"'><m:r>3</m:r></span></i></m:sub></m:sSub><i
2828  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2829  mso-fareast-font-family:"Times New Roman"'><m:r>h</m:r><m:r>k</m:r><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
2830    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2831    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2832    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
2833    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2834    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
2835    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2836    "Times New Roman"'><m:r>4</m:r></span></i></m:sub></m:sSub><i
2837  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2838  mso-fareast-font-family:"Times New Roman"'><m:r>h</m:r><m:r>l</m:r><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span
2839    style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math";
2840    mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
2841    normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style:
2842    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2843    "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style:
2844    normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family:
2845    "Times New Roman"'><m:r>5</m:r></span></i></m:sub></m:sSub><i
2846  style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2847  mso-fareast-font-family:"Times New Roman"'><m:r>kl</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span
2848style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:
2849"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US;
2850mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape
2851 id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'>
2852 <v:imagedata src="gsasII_files/image003.png" o:title="" chromakey="white"/>
2853</v:shape><![endif]--><![if !vml]><img width=335 height=19
2854src="gsasII_files/image006.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]><u><span
2855style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></u></p>
2856
2857<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2858auto;text-indent:-.25in;mso-list:l0 level2 lfo12'><![if !supportLists]><span
2859style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
2860style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2861class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
2862"Times New Roman"'>a</span></b></span><b style='mso-bidi-font-weight:normal'><span
2863style='mso-fareast-font-family:"Times New Roman"'>, b, c, alpha, beta, gamma</span></b><span
2864style='mso-fareast-font-family:"Times New Roman"'> &#8211; lattice parameters; only
2865those permitted by the space group are shown. The volume is computed from the
2866values entered.<u><o:p></o:p></u></span></p>
2867
2868<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2869style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2870style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2871style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the
2872Atoms page then the Elements table is shown next on the General page; you may
2873select the isotope (only relevant for neutron diffraction experiments). The
2874density is computed depending on this choice, the unit cell volume and the atom
2875fractions/site multiplicities in the entries on the Atoms page.<u><o:p></o:p></u></span></p>
2876
2877<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
2878style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2879style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
2880style='mso-fareast-font-family:"Times New Roman"'>Fourier map controls are
2881shown at the bottom of the General page. A completed Rietveld or Pawley
2882refinement is required before a Fourier map can be computed. Select the desired
2883type of map, the source of the reflection set and the map resolution desired.<u><o:p></o:p></u></span></p>
2884
2885<h4><a name=Data></a><u><span style='mso-fareast-font-family:"Times New Roman"'>Data
2886</span></u><span style='mso-fareast-font-family:"Times New Roman"'>sets<u><o:p></o:p></u></span></h4>
2887
2888<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2889
2890<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span><i
2891style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif";
2892mso-fareast-font-family:"Times New Roman"'><br style='mso-special-character:
2893line-break'>
2894<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
2895<![endif]></span></i><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h5>
2896
2897<h5><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h5>
2898
2899<h4><a name=Atoms></a><u>Atom</u> Parameter<u>s</u></h4>
2900
2901<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2902
2903<h4><a name=Texture></a><u>Texture</u> Parameters</h4>
2904
2905<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2906
2907<h4><a name="Draw_Options"></a><u>Draw Options</u></h4>
2908
2909<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2910
2911<h4><a name="Draw_Atoms"></a><u>Draw Atoms<o:p></o:p></u></h4>
2912
2913<p class=MsoNormal>This gives a list of the atoms and bonds that are to be
2914rendered as lines, van <span class=SpellE>der</span> Waals radii balls, sticks,
2915balls &amp; sticks, ellipsoids &amp; sticks or <span class=SpellE>polyhedra</span>.
2916There are two menus for this tab; Edit allows modification of the list of atoms
2917to be rendered and Compute gives some options for geometric characterization of
2918selected atoms.</p>
2919
2920<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
2921
2922<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
2923style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2924style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Atom
2925Selection from table: select individual atoms by a left click of the mouse when
2926pointed at the left most column (atom numbers) of the atom display; hold down
2927the Ctrl key to add to your selection; a previously selected atom will be
2928deselected. A selected atom will be highlighted (in grey) and the atom will be
2929shown in green on the plot. Selection without the Ctrl key will clear previous
2930selections. A double left click in the (empty) upper left box will select or
2931deselect all atoms.</p>
2932
2933<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
2934style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2935style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Atom
2936Selection from plot: select an atom by a left click of the mouse while holding
2937down the Shift key and pointed at the center of the displayed atom, it will
2938turn green if successful and the corresponding entry in the table will be
2939highlighted (in grey); any previous selections will be cleared. To add to .your
2940selection use the right mouse button (Shift down); if a previously selection is
2941reselected it is removed from the selection list. <b style='mso-bidi-font-weight:
2942normal'>NB</b>: beware of atoms that are hiding behind the one you are trying
2943to select, they may be selected inadvertently. You can rotate the structure
2944anytime during the selection process.</p>
2945
2946<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
2947style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2948style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2949left click a Name, Type and Sym Op column heading: a dialog box is shown that
2950allows you to select all atoms with that characteristic. For example, selecting
2951the Type column will show all the atom types; your choice will then cause all
2952those atoms to be selected.</p>
2953
2954<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
2955style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2956style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Double
2957left click a Style, Label or Color column: a dialog box is shown that allows
2958you to select a rendering option for all the atoms. For Color a color choice
2959dialog is displayed that covers the entire color spectrum. Choose a color by
2960any of the means available, press the &#8220;Add to Custom Colors&#8221;,
2961select that color in the Custom colors display and then press OK. <b
2962style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will make all atoms
2963have the same color and for Style &#8220;blank&#8221; means the atoms
2964aren&#8217;t rendered and thus the plot will not show any atoms or bonds!</p>
2965
2966<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
2967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
2969&#8216;<b style='mso-bidi-font-weight:normal'>Edit&#8217; - </b>The edit menu
2970shows operations that can be performed on your selected atoms. You must select
2971one or more atoms before using any of the menu items.</p>
2972
2973<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2974auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
2975style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
2976style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2977style='mso-bidi-font-weight:normal'>Atom style</b> &#8211; select the rendering
2978style for the selected atoms</p>
2979
2980<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2981auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
2982style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
2983style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2984style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to
2985be shown as a label for each atom in selection. The choices are: none, type,
2986name or number.</p>
2987
2988<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2989auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
2990style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
2991style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
2992style='mso-bidi-font-weight:normal'>Atom color</b> &#8211; select the color for
2993the atom; a color choice dialog is displayed that covers the entire color
2994spectrum. Choose a color by any of the means available, press the &#8220;Add to
2995Custom Colors&#8221;, select that color in the Custom colors display and then
2996press OK.</p>
2997
2998<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
2999auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3000style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
3001style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3002style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
3003atom color back to their defaults for the selected atoms.</p>
3004
3005<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3006auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3007style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
3008style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3009style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot view
3010point to the first atom in the selection.</p>
3011
3012<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3013auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3014style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
3015style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3016style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
3017atoms, new ones are added to the bottom of the list after applying your choice
3018of symmetry operator and unit cell translation selected via a dialog display. Duplicate
3019atom positions are not retained. Any anisotropic thermal displacement
3020parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
3021
3022<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3023auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3024style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
3025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3026style='mso-bidi-font-weight:normal'>Transform atoms</b> &#8211; apply a
3027symmetry operator and unit cell translation to the set of selected atoms; they
3028will be changed in place. Any anisotropic thermal displacement parameters (<span
3029class=SpellE>Uij</span>) will be transformed as appropriate.</p>
3030
3031<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3032auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3033style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
3034style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3035style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> &#8211; using the atoms
3036currently in the draw atom table, find all atoms that belong in the
3037coordination sphere around the selected atoms via unit cell translations. NB:
3038symmetry operations are not used in this search.</p>
3039
3040<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3041auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3042style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
3043style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3044</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit
3045cell</b> - using the atoms currently selected from the draw atom table, find
3046all atoms that fall inside or on the edge/surface/corners of the unit cell.
3047This operation is frequently performed before Fill CN-sphere.</p>
3048
3049<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3050auto;text-indent:-.25in;mso-list:l12 level1 lfo14'><![if !supportLists]><span
3051style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
3052style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3053</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
3054atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
3055the Atoms table. You should do this operation after any changes in the Atoms
3056table, e.g. by a structure refinement.</p>
3057
3058<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
3059style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
3060style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
3061&#8216;<b style='mso-bidi-font-weight:normal'>Compute&#8217;</b> - The compute
3062menu gives a choice of geometric calculations to be performed with the selected
3063atoms. You must select the appropriate number of atoms for these to work and
3064the computation is done for the atoms in selection order.</p>
3065
3066<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3067auto;text-indent:-.25in;mso-list:l11 level1 lfo15'><![if !supportLists]><span
3068style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
3069style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3070style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <span class=SpellE><b
3071style='mso-bidi-font-weight:normal'>Tors</b></span><b style='mso-bidi-font-weight:
3072normal'>. </b>&#8211; <span class=GramE>when</span> 2-4 atoms are selected, a
3073distance, angle or torsion angle will be found for them. The angles are
3074computed for the atoms in their selection order. The torsion angle is a right
3075hand angle about the A2-A3 vector for the sequence of atoms A1-A2-A3-A4. An
3076estimated standard deviation is given for the calculated value if a current
3077variance-covariance matrix is available. The result is shown on the console
3078window; it may be cut &amp; pasted to another application (e.g. Microsoft
3079Word).</p>
3080
3081<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
3082text-indent:-.25in;mso-list:l11 level1 lfo15'><![if !supportLists]><span
3083style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
3084style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3085style='mso-bidi-font-weight:normal'>Best plane</b> &#8211; when 4 or more atoms
3086are selected, a best plane is determined for them. The result is shown on the
3087console window; it may be cut &amp; pasted to another application (e.g.
3088Microsoft Word). Shown are the atom coordinates transformed to Cartesian best
3089plane coordinates where the largest range is over the X-axis and the smallest
3090is over the Z-axis with the origin at the <span class=SpellE>unweighted</span>
3091center of the selection. Root mean square displacements along each axis for the
3092best plane are also listed. The Z-axis RMS value indicates the flatness of the
3093proposed plane. <b style='mso-bidi-font-weight:normal'>NB</b>: if you select
3094(e.g. all) atoms then Best plane will give Cartesian coordinates for these
3095atoms with respect to a coordinate system where the X-axis is along the longest
3096axis of the atom grouping and the Z-axis is along the shortest distance. The origin
3097is at the <span class=SpellE>unweighted</span> center of the selected atoms.</p>
3098
3099<h4><a name=Pawley><u>Pawley </u></a><u>reflections<o:p></o:p></u></h4>
3100
3101<p class=MsoNormal>This gives the list of reflections used in a Pawley
3102refinement and can only be seen if the phase type is &#8216;Pawley&#8217; (see<span
3103style='color:#00B0F0'> </span><a href="#General">General</a>)<span
3104style='color:#00B0F0'>.</span></p>
3105
3106<h5>What can I do here?</h5>
3107
3108<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo16'><![if !supportLists]><span
3109style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3110style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
3111<b style='mso-bidi-font-weight:normal'>&#8216;Operations&#8217;</b> &#8211;</p>
3112
3113<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3114auto;text-indent:-.25in;mso-list:l10 level2 lfo17'><![if !supportLists]><span
3115style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
3116style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3117style='mso-bidi-font-weight:normal'>Pawley create</b> &#8211; this creates a
3118new set of Pawley reflections, over writing any preexisting Pawley set. They
3119are generated with d-<span class=SpellE>spacings</span> larger than the limit
3120set as &#8216;Pawley <span class=SpellE>dmin</span>&#8217; in the General tab
3121for this phase. By default the refine flags are not set and the <span
3122class=SpellE><span class=GramE>Fsq</span></span><span class=GramE>(</span><span
3123class=SpellE>hkl</span>) = 100.0.</p>
3124
3125<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3126auto;text-indent:-.25in;mso-list:l10 level2 lfo17'><![if !supportLists]><span
3127style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
3128style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3129style='mso-bidi-font-weight:normal'>Pawley estimate</b> &#8211; this attempts
3130an estimate of <span class=SpellE><span class=GramE>Fsq</span></span><span
3131class=GramE>(</span><span class=SpellE>hkl</span>) from the peak heights of the
3132reflection as seen in the 1<sup>st</sup> powder pattern of those selected in
3133the <a href="#Data">Data</a> tab.</p>
3134
3135<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3136auto;text-indent:-.25in;mso-list:l10 level2 lfo17'><![if !supportLists]><span
3137style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
3138style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3139style='mso-bidi-font-weight:normal'>Pawley delete </b>&#8211; this clears the
3140set of Pawley reflections.</p>
3141
3142<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo16'><![if !supportLists]><span
3143style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3144style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
3145can change the refine flags either by clicking on the box or by selecting one
3146and then selecting the column (a single click on the column heading). Then type
3147&#8216;y&#8217; to set the refine flags or &#8216;n&#8217; to clear the flags.
3148You should deselect those reflections that fall below the lower limit or above
3149the upper limit of the powder pattern otherwise you may have a singular matrix
3150error in your Pawley refinement.</p>
3151
3152<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l5 level1 lfo16'><![if !supportLists]><span
3153style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
3154style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
3155can change the individual <span class=SpellE><span class=GramE>Fsq</span></span><span
3156class=GramE>(</span><span class=SpellE>hkl</span>) values by selecting it, typing
3157in the new value and then pressing enter or selecting somewhere else in the
3158table.</p>
3159
3160<div class=MsoNormal align=center style='text-align:center'><span
3161style='mso-fareast-font-family:"Times New Roman"'>
3162
3163<hr size=2 width="100%" align=center>
3164
3165</span></div>
3166
3167<div class=MsoNormal align=center style='text-align:center'><span
3168style='mso-fareast-font-family:"Times New Roman"'>
3169
3170<hr size=2 width="100%" align=center>
3171
3172</span></div>
3173
3174<h2><a name=Plots><span style='mso-fareast-font-family:"Times New Roman"'>3.
3175GSAS-II Plots Window</span></a><span style='mso-bookmark:Plots'></span><span
3176style='mso-fareast-font-family:"Times New Roman";font-weight:normal'> </span><span
3177style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2>
3178
3179<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3180window presents all the graphical material as a multipage tabbed set of plots
3181utilizing the <span class=SpellE>matplotlib</span> python package. Each page
3182has a tool bar (at bottom in Windows) with the controls<o:p></o:p></span></p>
3183
3184<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
3185mso-no-proof:yes'><img border=0 width=225 height=31 id="_x0000_i1032"
3186src=graphbar.jpg></span><span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
3187
3188<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>These
3189are Home, Back, Forward, Pan, Zoom, Save and Help, respectively. <o:p></o:p></span></p>
3190
3191<ul type=disc>
3192 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3193     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3194     "Times New Roman"'>Home: returns the plot to the initial scaling <o:p></o:p></span></li>
3195 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3196     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3197     "Times New Roman"'>Back: returns the plot to the previous scaling <o:p></o:p></span></li>
3198 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3199     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3200     "Times New Roman"'>Forward: reverses the action in the previous press(es)
3201     of the Back button <o:p></o:p></span></li>
3202 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3203     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3204     "Times New Roman"'>Pan: allows you to control panning across the plot
3205     (press left mouse button) and zooming (press right mouse button), <o:p></o:p></span></li>
3206 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3207     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3208     "Times New Roman"'>Zoom: allows you to select a portion of the plot (press
3209     right mouse button &amp; drag for zoom box) for the next plot. <o:p></o:p></span></li>
3210 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3211     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3212     "Times New Roman"'>Save: allows you to save the currently displayed plot
3213     in one of several graphical formats suitable for printing or insertion in
3214     a document.<o:p></o:p></span></li>
3215 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;
3216     mso-list:l1 level1 lfo18;tab-stops:list .5in'><span style='mso-fareast-font-family:
3217     "Times New Roman"'>Help: accesses GSASII help on the specific plot type. <o:p></o:p></span></li>
3218</ul>
3219
3220<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3221
3222<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Below
3223the toolbar may be a status bar that on the left may show either an instruction
3224for a keyed input or a pull down selection of keyed input; on the right may be
3225displayed position dependent information that is updated as the mouse is moved
3226over the plot region.<o:p></o:p></span></p>
3227
3228<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3229
3230<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
3231specific types of plots that are pages in the GSASII Plots windows are next.<o:p></o:p></span></p>
3232
3233<h4><span style='mso-fareast-font-family:"Times New Roman"'>Powder Patterns<o:p></o:p></span></h4>
3234
3235<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
3236powder patterns that are part of your project are shown on this page. They can
3237be displayed as a stack of powder patterns, just a single pattern or as a
3238contour image of the peak intensities. What can be done here will depend on
3239which is displayed and on which item in the GSAS-II data tree you have
3240selected.<o:p></o:p></span></p>
3241
3242<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3243
3244<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo19'><![if !supportLists]><span
3245style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3246style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3247style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across the
3248plot, the plot status line will show the cursor position in 2</span><span
3249style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>Q</span><span
3250style='mso-fareast-font-family:"Times New Roman"'>, d-spacing and the
3251intensity. For a q-plot, q is shown instead of 2</span><span style='font-family:
3252Symbol;mso-fareast-font-family:"Times New Roman"'>Q</span><span
3253style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
3254
3255<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo19'><![if !supportLists]><span
3256style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3257style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>On
3258the plot status line<b style='mso-bidi-font-weight:normal'> &#8216;key
3259press&#8217; </b>&#8211; you can either press the key on the key board or
3260select from the pull down menu. For line plots:</p>
3261
3262<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3263auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3264style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
3265style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3266class=GramE><b style='mso-bidi-font-weight:normal'>l</b></span><b
3267style='mso-bidi-font-weight:normal'>: offset left</b> &#8211; for a waterfall
3268plot of multiple powder profiles, increase the offset to the left. Does not
3269apply if only one pattern.</p>
3270
3271<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3272auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3273style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
3274style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3275class=GramE><b style='mso-bidi-font-weight:normal'>r</b></span><b
3276style='mso-bidi-font-weight:normal'>: offset right</b> - for a waterfall plot
3277of multiple powder profiles, increase the offset to the left. Does not apply if
3278only one pattern.</p>
3279
3280<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3281auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3282style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
3283style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3284class=GramE><b style='mso-bidi-font-weight:normal'>d</b></span><b
3285style='mso-bidi-font-weight:normal'>: offset down</b> - for a waterfall plot of
3286multiple powder profiles, increase the offset down. Does not apply if only one
3287pattern.</p>
3288
3289<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3290auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3291style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
3292style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3293class=GramE><b style='mso-bidi-font-weight:normal'>u</b></span><b
3294style='mso-bidi-font-weight:normal'>: offset up</b> - for a waterfall plot of
3295multiple powder profiles, increase the offset up. Does not apply if only one
3296pattern.</p>
3297
3298<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3299auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3300style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
3301style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3302class=GramE><b style='mso-bidi-font-weight:normal'>o</b></span><b
3303style='mso-bidi-font-weight:normal'>: reset offset</b> - for a waterfall plot
3304of multiple powder profiles, reset to no offset. Does not apply if only one
3305pattern.</p>
3306
3307<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3308auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3309style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
3310style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3311class=GramE><b style='mso-bidi-font-weight:normal'>n</b></span><b
3312style='mso-bidi-font-weight:normal'>: log(I) on/off</b> &#8211; changes the
3313y-axis to be the log10 of the intensity; difference curve is not shown for
3314log(I) on.</p>
3315
3316<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3317auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3318style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
3319style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3320class=GramE><b style='mso-bidi-font-weight:normal'>c</b></span><b
3321style='mso-bidi-font-weight:normal'>: contour on/off</b> &#8211; if multiple
3322powder profiles, then a contour plot is shown of the observed intensities. All
3323data sets must be the same length as the first one to be included in the
3324contour plot.</p>
3325
3326<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3327auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3328style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
3329style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3330style='mso-bidi-font-weight:normal'>q: toggle q plot</b> &#8211; changes the
3331x-axis from 2<span style='font-family:Symbol'>Q</span> to q=2<span
3332style='font-family:Symbol'>p</span>/d. This will put multiple powder patterns
3333taken at different energies on the same x-axis scale.</p>
3334
3335<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3336auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3337style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
3338style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3339</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
3340normal'>s</b></span><b style='mso-bidi-font-weight:normal'>: toggle single plot</b>
3341&#8211; for multiple powder profiles, this will show only the one selected from
3342the data tree. The offset options are not active.</p>
3343
3344<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3345auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3346style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
3347style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
3348</span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight:
3349normal'>w</b></span><b style='mso-bidi-font-weight:normal'>: toggle divide by
3350sig</b> &#8211; for the pattern selected from the data tree, this will divide
3351the observed, calculated and difference curves by the <span class=SpellE>esd</span>
3352for the data points. Other data sets are not shown.</p>
3353
3354<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3355auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3356style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>k.<span
3357style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3358style='mso-bidi-font-weight:normal'>+: no selection</b> - for multiple powder
3359profiles, only the observed curve is shown.</p>
3360
3361<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo19'><![if !supportLists]><span
3362style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
3363style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3364style='mso-fareast-font-family:"Times New Roman"'>For contour plots the status
3365line &#8216;key press&#8217; options are different:<o:p></o:p></span></p>
3366
3367<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3368auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3369style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
3370style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3371class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
3372"Times New Roman"'>d</span></b></span><b style='mso-bidi-font-weight:normal'><span
3373style='mso-fareast-font-family:"Times New Roman"'>: lower contour max</span></b><span
3374style='mso-fareast-font-family:"Times New Roman"'> &#8211; this lowers the
3375level chosen for the highest contour color.<o:p></o:p></span></p>
3376
3377<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3378auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3379style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
3380style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3381style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>u:
3382raise contour max</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
3383&#8211; this raises the level chosen for the highest contour color<o:p></o:p></span></p>
3384
3385<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3386auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3387style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
3388style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3389class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'><span
3390style='mso-fareast-font-family:"Times New Roman"'>i</span></b></span></span><b
3391style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>:
3392interpolation method</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
3393&#8211; this changes the method used to represent the contours. If selected a
3394dialog box appears with all the possible choices. Default is
3395&#8216;nearest&#8217;; the other useful choice is &#8216;bilinear&#8217;, this
3396will smooth out the contours. <o:p></o:p></span></p>
3397
3398<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3399auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3400style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
3401style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3402class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
3403"Times New Roman"'>s</span></b></span><b style='mso-bidi-font-weight:normal'><span
3404style='mso-fareast-font-family:"Times New Roman"'>: color scheme</span></b><span
3405style='mso-fareast-font-family:"Times New Roman"'> &#8211; this changes the
3406color scheme for the contouring. Default is <span class=GramE>&#8216;Paired&#8217;,</span>
3407black/ white options are &#8216;<span class=SpellE>Greys&#8217;</span> and
3408&#8216;binary&#8217; (for black on white) or &#8216;gray&#8217; (for white on
3409black). Others can be very colorful (but not useful)!<o:p></o:p></span></p>
3410
3411<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3412auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3413style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
3414style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3415class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:
3416"Times New Roman"'>c</span></b></span><b style='mso-bidi-font-weight:normal'><span
3417style='mso-fareast-font-family:"Times New Roman"'>: contour off/on</span></b><span
3418style='mso-fareast-font-family:"Times New Roman"'> &#8211; this turns off contouring
3419and returns to a waterfall plot with any offsets applied.<o:p></o:p></span></p>
3420
3421<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo19'><![if !supportLists]><span
3422style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
3423style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3424style='mso-fareast-font-family:"Times New Roman"'>Depending on the item chosen
3425for the selected powder pattern in the data tree, the mouse buttons have
3426different actions:<o:p></o:p></span></p>
3427
3428<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
3429auto;text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3430style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
3431style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
3432style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></b><span
3433style='mso-fareast-font-family:"Times New Roman"'> - Modify the values of
3434&#8216;changed&#8217;; this can be done on the plot by dragging the limit bars
3435(left &#8211; vertical green dashed line, right &#8211; vertical red dashed
3436line) into position. A left or right mouse click on a data point on the plot
3437will set the associated limit. In either case the appropriate value on the
3438&#8216;changed&#8217; row will be updated immediately.<o:p></o:p></span></p>
3439
3440<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
3441text-indent:-.25in;mso-list:l4 level2 lfo19;tab-stops:list 1.0in'><![if !supportLists]><span
3442style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
3443style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3444style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3445
3446<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
3447"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3448
3449<h4><a name=Covariance><span style='mso-fareast-font-family:"Times New Roman"'>Covariance</span></a><span
3450style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
3451
3452<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
3453variance-covariance matrix as a color coded array is shown on this page. The
3454color bar to the right shows the range of <span class=SpellE>covariances</span>
3455(-1 to 1) and corresponding colors. The parameter names are to the right and
3456the parameter numbers are below the plot.<o:p></o:p></span></p>
3457
3458<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3459
3460<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo20'><![if !supportLists]><span
3461style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3462style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Move
3463the mouse cursor across the plot. If on a diagonal cell, the parameter name,
3464value and <span class=SpellE>esd</span> is shown both as a tool tip and in the
3465right hand portion of the status bar. If the cursor is off the diagonal, the
3466two parameter names and their covariance are shown in the tool tip and the
3467status bar.</p>
3468
3469<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo20'><![if !supportLists]><span
3470style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3471style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3472the Zoom and Pan buttons to focus on some section of the variance-covariance
3473matrix. </p>
3474
3475<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo20'><![if !supportLists]><span
3476style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
3477style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
3478class=GramE>Type &#8216;s&#8217;</span> &#8211; A color scheme selection dialog
3479is shown. Select a color scheme and press <span class=GramE>OK,</span> the new
3480color scheme will be plotted. The default is &#8216;<span class=SpellE>RdYlGn</span>&#8217;.</p>
3481
3482<h4><a name="Structure_Factors"><span style='mso-fareast-font-family:"Times New Roman"'>Structure
3483Factors </span></a></h4>
3484
3485<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3486plot shows... <o:p></o:p></span></p>
3487
3488<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3489
3490<h4><a name="Powder_Lines"><span style='mso-fareast-font-family:"Times New Roman"'>Powder
3491Lines </span></a></h4>
3492
3493<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3494plot shows the line positions for the peak list<o:p></o:p></span></p>
3495
3496<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3497
3498<h4><a name="Powder_Patterns"></a><span style='mso-fareast-font-family:"Times New Roman"'>Powder
3499Patterns<o:p></o:p></span></h4>
3500
3501<p class=MsoNormal>This plot shows&#8230;.</p>
3502
3503<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3504
3505<h4><a name="Peak_Widths"><span style='mso-fareast-font-family:"Times New Roman"'>Peak
3506Widths </span></a></h4>
3507
3508<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3509plot shows the contributions to the powder pattern peak widths as </span><span
3510class=SpellE><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
3511style='mso-fareast-font-family:"Times New Roman"'>d</span></span><span
3512style='mso-fareast-font-family:"Times New Roman"'>/d (= </span><span
3513class=SpellE><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
3514style='mso-fareast-font-family:"Times New Roman"'>q</span></span><span
3515style='mso-fareast-font-family:"Times New Roman"'>/q) <span class=SpellE>vs</span>
3516<span class=GramE>q(</span>=2</span><span style='font-family:Symbol;mso-fareast-font-family:
3517"Times New Roman"'>p</span><span style='mso-fareast-font-family:"Times New Roman"'>/d)
3518from the Gaussian and <span class=SpellE>Lorentzian</span> parts of the profile
3519function. The computed curves are based on the values of U, V, W, X and Y shown
3520in the Instrument Parameters window in parentheses. These are the values for
3521the instrument contribution that were set when the powder pattern was first
3522read in to GSAS-II. If individual peak fitting has been performed, the values
3523of &#8216;sig&#8217; &amp; &#8216;<span class=SpellE>gam</span>&#8217; for the
3524peaks are plotted as &#8216;+&#8217;; these are computed from the fitted values
3525of U, V, W, X and Y as well as any sig or <span class=SpellE>gam</span>
3526individually refined.<o:p></o:p></span></p>
3527
3528<h4><span style='mso-fareast-font-family:"Times New Roman"'>Texture </span></h4>
3529
3530<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3531plot shows... <o:p></o:p></span></p>
3532
3533<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3534
3535<h4><a name="Sequential_refinement"></a><span style='mso-fareast-font-family:
3536"Times New Roman"'>Sequential refinement </span></h4>
3537
3538<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3539plot shows the variation of the selected parameters with respect to the data
3540sequence number.<o:p></o:p></span></p>
3541
3542<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3543
3544<h4><a name="2D_Powder_Image"><span style='mso-fareast-font-family:"Times New Roman"'>2D
3545Powder Image </span></a></h4>
3546
3547<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3548plot shows... <o:p></o:p></span></p>
3549
3550<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3551
3552<h4><a name="2D_Integration"><span style='mso-fareast-font-family:"Times New Roman"'>2D
3553Integration </span></a></h4>
3554
3555<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3556plot shows... <o:p></o:p></span></p>
3557
3558<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3559
3560<h4><a name="2D_Transformed_Powder_Image"><span style='mso-fareast-font-family:
3561"Times New Roman"'>2D Transformed Powder Image </span></a></h4>
3562
3563<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3564plot shows... <o:p></o:p></span></p>
3565
3566<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3567
3568<h4><a name=Mustrain><span style='mso-fareast-font-family:"Times New Roman"'>Mustrain
3569</span></a></h4>
3570
3571<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3572plot shows... <o:p></o:p></span></p>
3573
3574<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3575
3576<h4><a name=Size><span style='mso-fareast-font-family:"Times New Roman"'>Size </span></a></h4>
3577
3578<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3579plot shows... <o:p></o:p></span></p>
3580
3581<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3582
3583<h4><a name="Preferred_orientation"><span style='mso-fareast-font-family:"Times New Roman"'>Preferred
3584Orientation </span></a></h4>
3585
3586<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
3587plot shows... <o:p></o:p></span></p>
3588
3589<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
3590
3591<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3592
3593<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
3594
3595<div class=MsoNormal align=center style='text-align:center'><span
3596style='mso-fareast-font-family:"Times New Roman"'>
3597
3598<hr size=2 width="100%" align=center>
3599
3600</span></div>
3601
3602<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last
3603modified: Tue Nov 22 13:19:47 CST 2011 <o:p></o:p></span></p>
3604
3605<!-- hhmts end --></div>
3606
3607</body>
3608
3609</html>
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