source: trunk/help/Fit Peaks.htm @ 617

Last change on this file since 617 was 617, checked in by vondreele, 10 years ago
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File size: 89.1 KB
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385        mso-pagination:widow-orphan;
386        mso-outline-level:1;
387        font-size:24.0pt;
388        font-family:"Times New Roman","serif";
389        mso-fareast-font-family:"Times New Roman";
390        mso-fareast-theme-font:minor-fareast;
391        font-weight:bold;}
392h2
393        {mso-style-noshow:yes;
394        mso-style-priority:9;
395        mso-style-qformat:yes;
396        mso-style-link:"Heading 2 Char";
397        mso-margin-top-alt:auto;
398        margin-right:0in;
399        mso-margin-bottom-alt:auto;
400        margin-left:0in;
401        mso-pagination:widow-orphan;
402        mso-outline-level:2;
403        font-size:18.0pt;
404        font-family:"Times New Roman","serif";
405        mso-fareast-font-family:"Times New Roman";
406        mso-fareast-theme-font:minor-fareast;
407        font-weight:bold;}
408h3
409        {mso-style-noshow:yes;
410        mso-style-priority:9;
411        mso-style-qformat:yes;
412        mso-style-link:"Heading 3 Char";
413        mso-margin-top-alt:auto;
414        margin-right:0in;
415        mso-margin-bottom-alt:auto;
416        margin-left:0in;
417        mso-pagination:widow-orphan;
418        mso-outline-level:3;
419        font-size:13.5pt;
420        font-family:"Times New Roman","serif";
421        mso-fareast-font-family:"Times New Roman";
422        mso-fareast-theme-font:minor-fareast;
423        font-weight:bold;}
424h4
425        {mso-style-noshow:yes;
426        mso-style-priority:9;
427        mso-style-qformat:yes;
428        mso-style-link:"Heading 4 Char";
429        mso-style-next:Normal;
430        margin-top:10.0pt;
431        margin-right:0in;
432        margin-bottom:0in;
433        margin-left:0in;
434        margin-bottom:.0001pt;
435        mso-pagination:widow-orphan lines-together;
436        page-break-after:avoid;
437        mso-outline-level:4;
438        font-size:13.0pt;
439        font-family:"Cambria","serif";
440        mso-ascii-font-family:Cambria;
441        mso-ascii-theme-font:major-latin;
442        mso-fareast-font-family:"Times New Roman";
443        mso-fareast-theme-font:major-fareast;
444        mso-hansi-font-family:Cambria;
445        mso-hansi-theme-font:major-latin;
446        mso-bidi-font-family:"Times New Roman";
447        mso-bidi-theme-font:major-bidi;
448        color:#4F81BD;
449        mso-themecolor:accent1;
450        font-weight:bold;
451        font-style:italic;}
452h5
453        {mso-style-noshow:yes;
454        mso-style-priority:9;
455        mso-style-qformat:yes;
456        mso-style-link:"Heading 5 Char";
457        mso-margin-top-alt:auto;
458        margin-right:0in;
459        mso-margin-bottom-alt:auto;
460        margin-left:0in;
461        mso-pagination:widow-orphan;
462        mso-outline-level:5;
463        font-size:12.0pt;
464        font-family:"Times New Roman","serif";
465        mso-fareast-font-family:"Times New Roman";
466        mso-fareast-theme-font:minor-fareast;
467        color:#4F4FFF;
468        font-weight:bold;}
469p.MsoTitle, li.MsoTitle, div.MsoTitle
470        {mso-style-noshow:yes;
471        mso-style-priority:10;
472        mso-style-unhide:no;
473        mso-style-qformat:yes;
474        mso-style-link:"Title Char";
475        mso-style-next:Normal;
476        margin-top:0in;
477        margin-right:0in;
478        margin-bottom:15.0pt;
479        margin-left:0in;
480        mso-add-space:auto;
481        mso-pagination:widow-orphan;
482        border:none;
483        mso-border-bottom-alt:solid #4F81BD 1.0pt;
484        mso-border-bottom-themecolor:accent1;
485        padding:0in;
486        mso-padding-alt:0in 0in 4.0pt 0in;
487        font-size:26.0pt;
488        font-family:"Cambria","serif";
489        mso-ascii-font-family:Cambria;
490        mso-ascii-theme-font:major-latin;
491        mso-fareast-font-family:"Times New Roman";
492        mso-fareast-theme-font:major-fareast;
493        mso-hansi-font-family:Cambria;
494        mso-hansi-theme-font:major-latin;
495        mso-bidi-font-family:"Times New Roman";
496        mso-bidi-theme-font:major-bidi;
497        color:#17365D;
498        mso-themecolor:text2;
499        mso-themeshade:191;
500        letter-spacing:.25pt;
501        mso-font-kerning:14.0pt;}
502p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
503        {mso-style-noshow:yes;
504        mso-style-priority:10;
505        mso-style-unhide:no;
506        mso-style-qformat:yes;
507        mso-style-link:"Title Char";
508        mso-style-next:Normal;
509        mso-style-type:export-only;
510        margin:0in;
511        margin-bottom:.0001pt;
512        mso-add-space:auto;
513        mso-pagination:widow-orphan;
514        border:none;
515        mso-border-bottom-alt:solid #4F81BD 1.0pt;
516        mso-border-bottom-themecolor:accent1;
517        padding:0in;
518        mso-padding-alt:0in 0in 4.0pt 0in;
519        font-size:26.0pt;
520        font-family:"Cambria","serif";
521        mso-ascii-font-family:Cambria;
522        mso-ascii-theme-font:major-latin;
523        mso-fareast-font-family:"Times New Roman";
524        mso-fareast-theme-font:major-fareast;
525        mso-hansi-font-family:Cambria;
526        mso-hansi-theme-font:major-latin;
527        mso-bidi-font-family:"Times New Roman";
528        mso-bidi-theme-font:major-bidi;
529        color:#17365D;
530        mso-themecolor:text2;
531        mso-themeshade:191;
532        letter-spacing:.25pt;
533        mso-font-kerning:14.0pt;}
534p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
535        {mso-style-noshow:yes;
536        mso-style-priority:10;
537        mso-style-unhide:no;
538        mso-style-qformat:yes;
539        mso-style-link:"Title Char";
540        mso-style-next:Normal;
541        mso-style-type:export-only;
542        margin:0in;
543        margin-bottom:.0001pt;
544        mso-add-space:auto;
545        mso-pagination:widow-orphan;
546        border:none;
547        mso-border-bottom-alt:solid #4F81BD 1.0pt;
548        mso-border-bottom-themecolor:accent1;
549        padding:0in;
550        mso-padding-alt:0in 0in 4.0pt 0in;
551        font-size:26.0pt;
552        font-family:"Cambria","serif";
553        mso-ascii-font-family:Cambria;
554        mso-ascii-theme-font:major-latin;
555        mso-fareast-font-family:"Times New Roman";
556        mso-fareast-theme-font:major-fareast;
557        mso-hansi-font-family:Cambria;
558        mso-hansi-theme-font:major-latin;
559        mso-bidi-font-family:"Times New Roman";
560        mso-bidi-theme-font:major-bidi;
561        color:#17365D;
562        mso-themecolor:text2;
563        mso-themeshade:191;
564        letter-spacing:.25pt;
565        mso-font-kerning:14.0pt;}
566p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
567        {mso-style-noshow:yes;
568        mso-style-priority:10;
569        mso-style-unhide:no;
570        mso-style-qformat:yes;
571        mso-style-link:"Title Char";
572        mso-style-next:Normal;
573        mso-style-type:export-only;
574        margin-top:0in;
575        margin-right:0in;
576        margin-bottom:15.0pt;
577        margin-left:0in;
578        mso-add-space:auto;
579        mso-pagination:widow-orphan;
580        border:none;
581        mso-border-bottom-alt:solid #4F81BD 1.0pt;
582        mso-border-bottom-themecolor:accent1;
583        padding:0in;
584        mso-padding-alt:0in 0in 4.0pt 0in;
585        font-size:26.0pt;
586        font-family:"Cambria","serif";
587        mso-ascii-font-family:Cambria;
588        mso-ascii-theme-font:major-latin;
589        mso-fareast-font-family:"Times New Roman";
590        mso-fareast-theme-font:major-fareast;
591        mso-hansi-font-family:Cambria;
592        mso-hansi-theme-font:major-latin;
593        mso-bidi-font-family:"Times New Roman";
594        mso-bidi-theme-font:major-bidi;
595        color:#17365D;
596        mso-themecolor:text2;
597        mso-themeshade:191;
598        letter-spacing:.25pt;
599        mso-font-kerning:14.0pt;}
600a:link, span.MsoHyperlink
601        {mso-style-noshow:yes;
602        mso-style-priority:99;
603        color:blue;
604        text-decoration:underline;
605        text-underline:single;}
606a:visited, span.MsoHyperlinkFollowed
607        {mso-style-noshow:yes;
608        mso-style-priority:99;
609        color:purple;
610        text-decoration:underline;
611        text-underline:single;}
612p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
613        {mso-style-noshow:yes;
614        mso-style-priority:99;
615        mso-style-link:"Document Map Char";
616        margin:0in;
617        margin-bottom:.0001pt;
618        mso-pagination:widow-orphan;
619        font-size:8.0pt;
620        font-family:"Tahoma","sans-serif";
621        mso-fareast-font-family:"Times New Roman";
622        mso-fareast-theme-font:minor-fareast;}
623p
624        {mso-style-noshow:yes;
625        mso-style-priority:99;
626        mso-margin-top-alt:auto;
627        margin-right:0in;
628        mso-margin-bottom-alt:auto;
629        margin-left:0in;
630        mso-pagination:widow-orphan;
631        font-size:12.0pt;
632        font-family:"Times New Roman","serif";
633        mso-fareast-font-family:"Times New Roman";
634        mso-fareast-theme-font:minor-fareast;}
635pre
636        {mso-style-noshow:yes;
637        mso-style-priority:99;
638        mso-style-link:"HTML Preformatted Char";
639        margin:0in;
640        margin-bottom:.0001pt;
641        mso-pagination:widow-orphan;
642        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;
643        font-size:10.0pt;
644        font-family:"Courier New";
645        mso-fareast-font-family:"Times New Roman";}
646p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
647        {mso-style-noshow:yes;
648        mso-style-priority:99;
649        mso-style-link:"Balloon Text Char";
650        margin:0in;
651        margin-bottom:.0001pt;
652        mso-pagination:widow-orphan;
653        font-size:8.0pt;
654        font-family:"Tahoma","sans-serif";
655        mso-fareast-font-family:"Times New Roman";
656        mso-fareast-theme-font:minor-fareast;}
657span.MsoPlaceholderText
658        {mso-style-noshow:yes;
659        mso-style-priority:99;
660        mso-style-unhide:no;
661        color:gray;}
662p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
663        {mso-style-noshow:yes;
664        mso-style-priority:1;
665        mso-style-unhide:no;
666        mso-style-qformat:yes;
667        mso-style-parent:"";
668        margin:0in;
669        margin-bottom:.0001pt;
670        mso-pagination:widow-orphan;
671        font-size:12.0pt;
672        font-family:"Times New Roman","serif";
673        mso-fareast-font-family:"Times New Roman";
674        mso-fareast-theme-font:minor-fareast;}
675p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
676        {mso-style-noshow:yes;
677        mso-style-priority:34;
678        mso-style-unhide:no;
679        mso-style-qformat:yes;
680        margin-top:0in;
681        margin-right:0in;
682        margin-bottom:0in;
683        margin-left:.5in;
684        margin-bottom:.0001pt;
685        mso-add-space:auto;
686        mso-pagination:widow-orphan;
687        font-size:12.0pt;
688        font-family:"Times New Roman","serif";
689        mso-fareast-font-family:"Times New Roman";
690        mso-fareast-theme-font:minor-fareast;}
691p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
692        {mso-style-noshow:yes;
693        mso-style-priority:34;
694        mso-style-unhide:no;
695        mso-style-qformat:yes;
696        mso-style-type:export-only;
697        margin-top:0in;
698        margin-right:0in;
699        margin-bottom:0in;
700        margin-left:.5in;
701        margin-bottom:.0001pt;
702        mso-add-space:auto;
703        mso-pagination:widow-orphan;
704        font-size:12.0pt;
705        font-family:"Times New Roman","serif";
706        mso-fareast-font-family:"Times New Roman";
707        mso-fareast-theme-font:minor-fareast;}
708p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
709        {mso-style-noshow:yes;
710        mso-style-priority:34;
711        mso-style-unhide:no;
712        mso-style-qformat:yes;
713        mso-style-type:export-only;
714        margin-top:0in;
715        margin-right:0in;
716        margin-bottom:0in;
717        margin-left:.5in;
718        margin-bottom:.0001pt;
719        mso-add-space:auto;
720        mso-pagination:widow-orphan;
721        font-size:12.0pt;
722        font-family:"Times New Roman","serif";
723        mso-fareast-font-family:"Times New Roman";
724        mso-fareast-theme-font:minor-fareast;}
725p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
726        {mso-style-noshow:yes;
727        mso-style-priority:34;
728        mso-style-unhide:no;
729        mso-style-qformat:yes;
730        mso-style-type:export-only;
731        margin-top:0in;
732        margin-right:0in;
733        margin-bottom:0in;
734        margin-left:.5in;
735        margin-bottom:.0001pt;
736        mso-add-space:auto;
737        mso-pagination:widow-orphan;
738        font-size:12.0pt;
739        font-family:"Times New Roman","serif";
740        mso-fareast-font-family:"Times New Roman";
741        mso-fareast-theme-font:minor-fareast;}
742span.MsoIntenseReference
743        {mso-style-priority:32;
744        mso-style-unhide:no;
745        mso-style-qformat:yes;
746        font-variant:small-caps;
747        color:#C0504D;
748        mso-themecolor:accent2;
749        letter-spacing:.25pt;
750        font-weight:bold;
751        text-decoration:underline;
752        text-underline:single;}
753span.Heading1Char
754        {mso-style-name:"Heading 1 Char";
755        mso-style-priority:9;
756        mso-style-unhide:no;
757        mso-style-locked:yes;
758        mso-style-link:"Heading 1";
759        mso-ansi-font-size:24.0pt;
760        mso-bidi-font-size:24.0pt;
761        font-family:"Times New Roman","serif";
762        mso-ascii-font-family:"Times New Roman";
763        mso-fareast-font-family:"Times New Roman";
764        mso-fareast-theme-font:minor-fareast;
765        mso-hansi-font-family:"Times New Roman";
766        mso-bidi-font-family:"Times New Roman";
767        mso-font-kerning:18.0pt;
768        font-weight:bold;}
769span.Heading2Char
770        {mso-style-name:"Heading 2 Char";
771        mso-style-noshow:yes;
772        mso-style-priority:9;
773        mso-style-unhide:no;
774        mso-style-locked:yes;
775        mso-style-link:"Heading 2";
776        mso-ansi-font-size:18.0pt;
777        mso-bidi-font-size:18.0pt;
778        font-family:"Times New Roman","serif";
779        mso-ascii-font-family:"Times New Roman";
780        mso-fareast-font-family:"Times New Roman";
781        mso-fareast-theme-font:minor-fareast;
782        mso-hansi-font-family:"Times New Roman";
783        mso-bidi-font-family:"Times New Roman";
784        font-weight:bold;}
785span.Heading3Char
786        {mso-style-name:"Heading 3 Char";
787        mso-style-noshow:yes;
788        mso-style-priority:9;
789        mso-style-unhide:no;
790        mso-style-locked:yes;
791        mso-style-link:"Heading 3";
792        mso-ansi-font-size:13.5pt;
793        mso-bidi-font-size:13.5pt;
794        font-family:"Times New Roman","serif";
795        mso-ascii-font-family:"Times New Roman";
796        mso-fareast-font-family:"Times New Roman";
797        mso-fareast-theme-font:minor-fareast;
798        mso-hansi-font-family:"Times New Roman";
799        mso-bidi-font-family:"Times New Roman";
800        font-weight:bold;}
801span.Heading4Char
802        {mso-style-name:"Heading 4 Char";
803        mso-style-noshow:yes;
804        mso-style-priority:9;
805        mso-style-unhide:no;
806        mso-style-locked:yes;
807        mso-style-link:"Heading 4";
808        mso-ansi-font-size:13.0pt;
809        mso-bidi-font-size:13.0pt;
810        font-family:"Cambria","serif";
811        mso-ascii-font-family:Cambria;
812        mso-ascii-theme-font:major-latin;
813        mso-fareast-font-family:"Times New Roman";
814        mso-fareast-theme-font:major-fareast;
815        mso-hansi-font-family:Cambria;
816        mso-hansi-theme-font:major-latin;
817        mso-bidi-font-family:"Times New Roman";
818        mso-bidi-theme-font:major-bidi;
819        color:#4F81BD;
820        mso-themecolor:accent1;
821        font-weight:bold;
822        font-style:italic;}
823span.Heading5Char
824        {mso-style-name:"Heading 5 Char";
825        mso-style-noshow:yes;
826        mso-style-priority:9;
827        mso-style-unhide:no;
828        mso-style-locked:yes;
829        mso-style-link:"Heading 5";
830        mso-ansi-font-size:12.0pt;
831        mso-bidi-font-size:12.0pt;
832        font-family:"Times New Roman","serif";
833        mso-ascii-font-family:"Times New Roman";
834        mso-fareast-font-family:"Times New Roman";
835        mso-fareast-theme-font:minor-fareast;
836        mso-hansi-font-family:"Times New Roman";
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1123</head>
1124
1125<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1126
1127<div class=WordSection1>
1128
1129<h1>Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1130
1131<p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit
1132cell that matches a set of diffraction peaks -- a process known as
1133auto-indexing. First peaks must be located and optimized and then indexing can
1134be done.</p>
1135
1136<p class=MsoNormal>If you have not done so already, <a
1137href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1138
1139<h2>Step 1: read in the data file</h2>
1140
1141<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1142style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1143style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1144the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1146minor-latin'>Data/Read powder data</span></b> menu item to read the data file
1147into the current GSAS-II project. This read option is set to read any of the
1148powder data formats (except neutron TOF time map files) defined for GSAS
1149(angles in <span class=SpellE>centidegrees</span>). It will also read the <span
1150class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1151"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1152minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
1153(angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1154style='mso-spacerun:yes'>  </span>Change the file directory to <b
1155style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1156mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1157minor-latin'>Exercises/LaB6</span></b><span style='font-family:"Calibri","sans-serif";
1158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1159minor-latin'> to find the file; you may need to change the file type to <b
1160style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1161file.</span></p>
1162
1163<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1164style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1165style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1166the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1167mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1168minor-latin'>11bmb_3844.fxye</span></b><span style='font-family:"Calibri","sans-serif";
1169mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1170minor-latin'> data</span> file in the first dialog and press <b
1171style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1173minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1174class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1175"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1176minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1177style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1178mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1179minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1182minor-latin'>Yes</span></b></span> button to proceed.</p>
1183
1184<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
1185style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1186style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1187the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1188mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1189minor-latin'>11bmb_3844.prm</span></b> instrument parameter file in the second
1190dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1191"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1192minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The 11BM-B
1193instrument processing software automatically produced this file when the
1194corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1195style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1196mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fxye</span></b></span>
1197file was created from the 12 detector raw data.</p>
1198
1199<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
1200style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1201mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1202tree</span></b> window will have several entries </p>
1203
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1229
1230<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1231powder pattern</p>
1232
1233<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1234 id="Picture_x0020_2" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
1235 height:450pt;visibility:visible;mso-wrap-style:square'>
1236 <v:imagedata src="Fit%20Peaks_files/image002.png" o:title=""/>
1237</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1238src="Fit%20Peaks_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1239
1240<h2>Step 2: Select Limits </h2>
1241
1242<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has much
1243more data than we need, so it is helpful to cut down the range. Click on the <b
1244style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1245mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1246minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
1247style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1248mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1249tree</span></b>. The small window is repainted. Use the <b style='mso-bidi-font-weight:
1250normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1251minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>changed</span></b>
1252row of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1253normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1254minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1255and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1256style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1257mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1258to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1259mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1260minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:normal'><span
1261style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1262mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>27.5</span></b>.
1263Notice on the plot that the limit lines have moved to these positions; the
1264green lower limit is just below the 1<sup>st</sup> peak and the red upper limit
1265is in a wide gap between peaks. You may also drag the limit lines to the
1266desired location or place them by a left mouse click on a data point for the
1267lower limit or a right click on a data point for the upper limit.</p>
1268
1269<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1270 id="_x0000_i1044" type="#_x0000_t75" style='width:225pt;height:120pt;
1271 visibility:visible;mso-wrap-style:square'>
1272 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
1273</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160
1274src="Fit%20Peaks_files/image003.png" v:shapes="_x0000_i1044"><![endif]></span></p>
1275
1276<h2>Step 3: Determine Peak Positions</h2>
1277
1278<p class=MsoListParagraphCxSpFirst style='margin-left:39.0pt;mso-add-space:
1279auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1280style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1281style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1282on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1283mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1284minor-latin'>Peak List</span></b> item in the <b style='mso-bidi-font-weight:
1285normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1286minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1287data tree</span></b>. This creates an empty window of peak positions (the <b
1288style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1289mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1290minor-latin'>Limits</span></b> window is erased). At this point it is wise <span
1291class=GramE>to<span style='mso-spacerun:yes'>  </span>zoom</span> in on the
1292data that will be used for indexing. </p>
1293
1294<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1295auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1296style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1297style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
1298on the Zoom button, <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1299 id="Picture_x0020_4" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:21.75pt;
1300 height:18.75pt;visibility:visible;mso-wrap-style:square'>
1301 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1302  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1303</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
1304src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
1305then press the left mouse in one corner of the region to be used; holding the
1306mouse button down, drag over the region to the opposite corner; a box will be
1307drawn over the region to be zoomed. </p>
1308
1309<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1310auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1311style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1312style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
1313style='mso-bidi-font-weight:normal'>Important</b>: Click on the Zoom <span
1314style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1315 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:23.25pt;height:20.25pt;
1316 visibility:visible;mso-wrap-style:square'>
1317 <v:imagedata src="Fit%20Peaks_files/image004.jpg" o:title="" croptop="1f"
1318  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
1319</v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
1320src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
1321style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
1322
1323<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1324auto;text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1325style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1326style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Using
1327the left mouse button, click on a data point near the top of each peak to be
1328added to the peak list. It is usually best to start at the upper end of the
1329pattern as the next peak to pick isn’t obscured by the tool tip. As this is
1330done, a vertical blue line is drawn in the plot window<span
1331style='mso-spacerun:yes'>  </span>for each peak selected</p>
1332
1333<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1334auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1335 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;height:450pt;
1336 visibility:visible;mso-wrap-style:square'>
1337 <v:imagedata src="Fit%20Peaks_files/image007.png" o:title=""/>
1338</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1339src="Fit%20Peaks_files/image007.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1340
1341<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1342auto'><span class=GramE>and</span> peaks are added to the <b style='mso-bidi-font-weight:
1343normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1344minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1345List</span></b> window in order of increasing 2<span style='font-family:Symbol'>Q</span>.</p>
1346
1347<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1348auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1349 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
1350 visibility:visible;mso-wrap-style:square'>
1351 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
1352</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1353src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1354
1355<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
1356auto'>Note that if peaks are not being added, you probably have not exited zoom
1357mode.</p>
1358
1359<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>Add
1360approximately 20-25 peaks total to the peak list (there will be 20 in this
1361example). Be sure to add the lowest angle peaks that are visible in the plot.
1362You may drag a peak position as needed; be sure the zoom/shift buttons are off.
1363A position may be deleted with a right click with the mouse on the blue line.</p>
1364
1365<h2>Step 4: Refine Peak Positions</h2>
1366
1367<p class=MsoNormal>This refinement proceeds stepwise; first doing the default
1368refinement and then adding <span class=GramE>a parameters</span> to complete
1369the fitting,</p>
1370
1371<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1372style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1373style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Refine
1374the peak intensities and the background. These parameters have their refinement
1375flags turned on by default. Use the menu item <b style='mso-bidi-font-weight:
1376normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1377minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1378Fitting/LSQ <span class=SpellE>PeakFit</span> </span></b>on the<b
1379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1381minor-latin'> Peak List </span></b>window. Do <b style='mso-bidi-font-weight:
1382normal'>NOT</b> use the <b style='mso-bidi-font-weight:normal'><span
1383style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1384mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1385menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1386"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1387minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>
1388window; that it to be used for Rietveld/Pawley refinements. You will be asked
1389to save the current project before the fit will proceed; change directory if
1390desired and provide a suitable name (we assume <b style='mso-bidi-font-weight:
1391normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1392minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaB6</span></b>).
1393A window will show the progress of the refinement and will close when the
1394least-squares fit <span class=GramE>is</span> complete (usually very fast). The
1395plot is updated with the fit, the peak list window is updated with the new peak
1396values and a summary of the refinement is shown on the console window as well.</p>
1397
1398<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1399 id="Picture_x0020_8" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
1400 height:450pt;visibility:visible;mso-wrap-style:square'>
1401 <v:imagedata src="Fit%20Peaks_files/image009.png" o:title=""/>
1402</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1403src="Fit%20Peaks_files/image009.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1404
1405<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1406 id="Picture_x0020_9" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:401.25pt;
1407 height:262.5pt;visibility:visible;mso-wrap-style:square'>
1408 <v:imagedata src="Fit%20Peaks_files/image010.png" o:title=""/>
1409</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
1410src="Fit%20Peaks_files/image010.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1411
1412<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1413style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1414style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
1415add refinement of the peak positions. This can be done by clicking on all the
1416refinement flags for the individual peaks or it is possible to set them all at
1417the same time using this recipe: </p>
1418
1419<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
1420auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1421style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
1422style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1423class=GramE>single-click</span> on any value in the table to select it, for
1424example the first peak position. A black box appears around the value. </p>
1425
1426<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
1427text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
1428style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
1429style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
1430class=GramE>double-click</span> on the refine label above the peak position
1431check-boxes. The entire column of checkboxes is highlighted in blue. Press the <b
1432style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1433mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1434minor-latin'>y</span></b> key to turn on all refinement flags (<b
1435style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1436mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1437minor-latin'>n</span></b> would turn them off).</p>
1438
1439<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Next, repeat the
1440refinement using the <b style='mso-bidi-font-weight:normal'><span
1441style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1442mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1443Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> menu item in the <b
1444style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1445mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1446minor-latin'>Peak List</span></b> window.</p>
1447
1448<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Now, select peak
1449widths for refinement. This can be done by refining sigma (Gaussian width)
1450and/or gamma (Lorentzian width) for individual peaks, but here we can constrain
1451the peaks to follow an instrumental broadening equation. Select the <b
1452style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1453mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1454minor-latin'>Instrumental Parameters</span></b> item in the data tree. This
1455opens a window for peak profile terms</p>
1456
1457<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1458 id="Picture_x0020_10" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:422.25pt;
1459 height:154.5pt;visibility:visible;mso-wrap-style:square'>
1460 <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
1461</v:shape><![endif]--><![if !vml]><img border=0 width=563 height=206
1462src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1463
1464<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
1465corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
1466coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
1467values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
1468<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1470minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
1471style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1472mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
1473<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1474mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1475minor-latin'>W</span></b>, and Lorentzian <b style='mso-bidi-font-weight:normal'><span
1476style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1477mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>,
1478<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1479mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1480minor-latin'>Y</span></b>. </p>
1481
1482<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
1483style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1484style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Then,
1485repeat the refinement. First click on the <b style='mso-bidi-font-weight:normal'><span
1486style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1487mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
1488item in the data tree and then refine using the <b style='mso-bidi-font-weight:
1489normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1490minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak
1491Fitting/LSQ <span class=SpellE>PeakFit</span></span></b> menu item. At this
1492point a good fit should be seen by zooming in on individual peaks. (For example
1493see </p>
1494
1495<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1496 id="Picture_x0020_11" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
1497 height:450pt;visibility:visible;mso-wrap-style:square'>
1498 <v:imagedata src="Fit%20Peaks_files/image012.png" o:title=""/>
1499</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1500src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1501
1502<p class=MsoListParagraphCxSpLast>The <span class=SpellE>Rwp</span> is ~6% as
1503shown on the console window. Again the <b style='mso-bidi-font-weight:normal'><span
1504style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1505mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Peak List</span></b>
1506entries are all updated with new values and those in <b style='mso-bidi-font-weight:
1507normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1508minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
1509Parameters</span></b> are also updated.</p>
1510
1511<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
1512
1513<p class=MsoNormal>A separate list of peaks is kept for use in <span
1514class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
1515normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1516minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index
1517Peak List</span></b> item in the data tree. In the initially empty window
1518created by this action, use menu item <b style='mso-bidi-font-weight:normal'><span
1519style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1520mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Index Peaks
1521Operations/Load</span></b> to copy the fitted peaks from the <b
1522style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1523mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1524minor-latin'>Peak List</span></b>.</p>
1525
1526<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1527 id="Picture_x0020_12" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:367.5pt;
1528 height:225pt;visibility:visible;mso-wrap-style:square'>
1529 <v:imagedata src="Fit%20Peaks_files/image013.png" o:title=""/>
1530</v:shape><![endif]--><![if !vml]><img border=0 width=490 height=300
1531src="Fit%20Peaks_files/image013.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1532
1533<p class=MsoNormal>Note that by default all peaks are selected to be used. You
1534may choose to not use a fitted peak (e.g. if suspected it is from a
1535contaminant).</p>
1536
1537<h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2>
1538
1539<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
1540style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1541mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
1542List</span></b> data item. This brings up a window for indexing and cell
1543refinement options</p>
1544
1545<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1546 id="Picture_x0020_13" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:527.25pt;
1547 height:204pt;visibility:visible;mso-wrap-style:square'>
1548 <v:imagedata src="Fit%20Peaks_files/image014.png" o:title=""/>
1549</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=272
1550src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1551
1552<p class=MsoNormal>For the most rapid search (since we know the right answer),
1553select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1554mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1555minor-latin'>Cubic-P</span></b> and launch the search using menu item <b
1556style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1557mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1558minor-latin'>Cell Index/Index Cell</span></b>. The search then runs and the
1559console shows a running list of possible cells as they are found; the sorted by
1560M20 list of possible matching cells is shown in the <b style='mso-bidi-font-weight:
1561normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1562minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
1563Cells List</span></b> window</p>
1564
1565<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1566 id="Picture_x0020_14" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:527.25pt;
1567 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1568 <v:imagedata src="Fit%20Peaks_files/image015.png" o:title=""/>
1569</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1570src="Fit%20Peaks_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1571
1572<h2><span class=GramE>Step 7.</span> Review Cell Choices</h2>
1573
1574<p class=MsoNormal>Review the list of cells associated with the <b
1575style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1576mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1577minor-latin'>Unit Cells List</span></b> data item. Note that as one selects a
1578unit cell, the generated reflections for that cell are shown in the plot with
1579dashed red lines. Sliding the cursor over these lines shows a small popup
1580window with the indexed <span class=SpellE>hkl</span> for them. Note how the
1581first cell in the list (M20~3000) with a=5.87864 Å generates very many lines
1582with no corresponding peaks (NB: this solution might not always show up!)</p>
1583
1584<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1585 id="Picture_x0020_15" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1586 height:450pt;visibility:visible;mso-wrap-style:square'>
1587 <v:imagedata src="Fit%20Peaks_files/image016.png" o:title=""/>
1588</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1589src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_15"><![endif]></span><span
1590style='mso-spacerun:yes'> </span></p>
1591
1592<p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with
1593a=2.93932 Å generates not enough lines to match all the peaks</p>
1594
1595<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1596 id="Picture_x0020_16" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
1597 height:450pt;visibility:visible;mso-wrap-style:square'>
1598 <v:imagedata src="Fit%20Peaks_files/image017.png" o:title=""/>
1599</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1600src="Fit%20Peaks_files/image017.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1601
1602<h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2>
1603
1604<p class=MsoNormal>Select the cell with M20 ~ 2900 with a = 4.1568 Å. This
1605indexes all peaks with almost a perfect fit to the peak positions (compare
1606dashed red lines to solid blue ones). Import the cell information using the <b
1607style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1609minor-latin'>Cell Index/Copy Cell</span></b> menu option. Then optimize the
1610cell by refining the lattice parameters and the two-theta zero: click on the
1611refine checkbox next to the <b style='mso-bidi-font-weight:normal'><span
1612style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1613mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero offset</span></b>
1614value and then the <b style='mso-bidi-font-weight:normal'><span
1615style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1616mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1617Index/Refine Cell</span></b> menu option. <span class=GramE>The a</span> cell
1618parameter value shifts from 4.15679 to 4.15684 when zero is refined. Press the <b
1619style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1620mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1621minor-latin'>Show refined <span class=SpellE>hkl</span> positions + Zero offset</span></b>
1622button to update the plot including the refined <b style='mso-bidi-font-weight:
1623normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1624minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero
1625offset</span></b> (in this case hardly anything happens!) </p>
1626
1627<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1628 id="Picture_x0020_17" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:527.25pt;
1629 height:334.5pt;visibility:visible;mso-wrap-style:square'>
1630 <v:imagedata src="Fit%20Peaks_files/image018.png" o:title=""/>
1631</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=446
1632src="Fit%20Peaks_files/image018.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1633
1634<p class=MsoNormal>Notice that a new entry heads the list in the <b
1635style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1637minor-latin'>Indexing Result</span></b> section of the <b style='mso-bidi-font-weight:
1638normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1639minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1640Index/Refine</span></b> window with an improved M20(=3614.66) and a new value
1641for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1643minor-latin'>Zero offset</span></b> is shown.</p>
1644
1645<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
1646normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1647minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1648Index/New phase</span></b> menu option allows one to create a phase with these
1649lattice parameters in the data tree under <b style='mso-bidi-font-weight:normal'><span
1650style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1651mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>.<span
1652style='mso-spacerun:yes'>  </span>A name for the new phase is requested. This
1653creates the tree item <b style='mso-bidi-font-weight:normal'><span
1654style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1655mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases</span></b>
1656(if it wasn’t already present). This new phase can be used in future analysis
1657(e.g. Rietveld or Pawley refinement).</p>
1658
1659<p class=MsoNormal>To continue with the second part of this exercise, <span
1660class=GramE>do the menu item</span> <b style='mso-bidi-font-weight:normal'><span
1661style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Close
1663project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1664style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1666tree </span></b>window. You will be asked if you want it saved; if <span
1667class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1668"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1669minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the
1670peak fitting/indexing &amp; cell refinement results will be saved to the <b
1671style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1672mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1673minor-latin'>LaB6.gpx</span></b> file. If <b style='mso-bidi-font-weight:normal'><span
1674style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1675mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>No</span></b>
1676then the file will remain as it was when created at Step 4 above.</p>
1677
1678<h1>2<sup>nd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
1679
1680<p class=MsoNormal>In this exercise we will fit peaks and index them for the
1681new mineral <span class=SpellE>jadarite</span> (aka “kryptonite”). The data was
1682also collected on 11BM-B at APS. The unit cell is monoclinic so is a more
1683substantial test of the indexing capability of GSAS-II.</p>
1684
1685<h2><span class=GramE>Step 1.</span> Read in the data. </h2>
1686
1687<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
1688style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1689mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>\Exercises\<span
1690class=SpellE>krptonite</span>\11bmb_6231.fxye</span></b>; it has a
1691corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1693mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>prm</span></b></span>
1694file. Load them in &amp; the plot is</p>
1695
1696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1697 id="Picture_x0020_18" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1698 height:450pt;visibility:visible;mso-wrap-style:square'>
1699 <v:imagedata src="Fit%20Peaks_files/image019.png" o:title=""/>
1700</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1701src="Fit%20Peaks_files/image019.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1702
1703<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
1704lower part of the pattern.</p>
1705
1706<h2>Step 2 Set limits</h2>
1707
1708<p class=MsoNormal>Set the limits as <b style='mso-bidi-font-weight:normal'><span
1709style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1710mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>3</span></b>
1711and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1712mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1713minor-latin'>10</span></b>.</p>
1714
1715<h2>Step 3 Pick peaks</h2>
1716
1717<p class=MsoNormal>Pick all peaks you can see between the limits (including the
1718small ones). Note some peaks have shoulders most notably at 5.07, 6.04,
17197.81deg. I found 28 peaks (there were a few very weak ones I skipped – they
1720might be from a second phase? We’ll see later).</p>
1721
1722<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_s1026"
1723 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
1724 width:525pt;height:450pt;z-index:251658240;visibility:visible;
1725 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
1726 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
1727 mso-position-horizontal:left;mso-position-horizontal-relative:text;
1728 mso-position-vertical:top;mso-position-vertical-relative:text'>
1729 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/>
1730 <w:wrap type="square"/>
1731</v:shape><![endif]--><![if !vml]><img width=700 height=600
1732src="Fit%20Peaks_files/image020.png" align=left hspace=12 v:shapes="Picture_x0020_19"><![endif]><br
1733clear=all style='mso-special-character:line-break'>
1734</p>
1735
1736<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
1737
1738<p class=MsoNormal>Following the steps above, refine the peaks and the profile
1739shape parameters in <b style='mso-bidi-font-weight:normal'><span
1740style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1741mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>.
1742You will be asked for a project file name at the first refinement (I used ‘<span
1743class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1744"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1745minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
1746style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1748minor-latin'>’</span></b>). In the end my refinement converged at <span
1749class=SpellE>Rwp</span>=13.18% and some peaks do show some discrepancy as the
1750sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
1751style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>,
1753<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1754mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1755minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span
1756style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>W</span></b>,
1758<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1760minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span
1761style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1762mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>
1763model can accommodate. However, this is good enough to proceed.</p>
1764
1765<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
1766
1767<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
1768style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1769mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Load/Reload</span></b>
1770in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1772minor-latin'>Index Peak List</span></b> window.</p>
1773
1774<h2><span class=GramE>Step 6.</span> Index the cell</h2>
1775
1776<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
1777In a real world case we wouldn’t know this and we would have to try each <span
1778class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
1779time to go through all the bad cases.</p>
1780
1781<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
1782style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1783mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Monoclinic-P</span></b>
1784and do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1786minor-latin'>Cell Index/Refine/Index cell</span></b> in the <b
1787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1788mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1789minor-latin'>Unit Cells List</span></b> window. Progress will be much slower
1790and suitable results will be slow in coming so be patient. Watch the console
1791window; the right answer will have an obviously large M20 (~630) and a volume
1792of ~594Å<sup>3</sup> (10<sup>th</sup> column of console display). Once this is
1793seen (it may take more than one try to get this) you can stop the indexing
1794search by pressing <b style='mso-bidi-font-weight:normal'><span
1795style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1796mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b>
1797on the progress bar window. It may take more than one press to fully stop it.
1798My result was </p>
1799
1800<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1801 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:527.25pt;
1802 height:376.5pt;visibility:visible;mso-wrap-style:square'>
1803 <v:imagedata src="Fit%20Peaks_files/image021.png" o:title=""/>
1804</v:shape><![endif]--><![if !vml]><img border=0 width=703 height=502
1805src="Fit%20Peaks_files/image021.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
1806
1807<p class=MsoNormal>Notice an equally good M20 result with twice the volume. The
1808plot shows every peak indexed including a couple of weak peaks not selected for
1809the peak fitting.</p>
1810
1811<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1812 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
1813 height:450pt;visibility:visible;mso-wrap-style:square'>
1814 <v:imagedata src="Fit%20Peaks_files/image022.png" o:title=""/>
1815</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1816src="Fit%20Peaks_files/image022.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
1817
1818<p class=MsoNormal>Although the weak peak at 2<span style='font-family:Symbol;
1819mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1820symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3 has a shoulder that
1821wasn’t indexed. I presume that is a contaminant. By sliding the cursor over the
1822index lines without any visible peak you can see that the missing ones are
1823(010, 100, 001, 110, 030, 111, 20-1, 10-2, 041, 050, 21-2, 23-1, 22-2, 141,
1824201,102, 15-1, 112, &amp; 24-1). Many of these are accidental but the 0k0; k&#8800;2n
1825and h0l; h+l&#8800;2n ones characterize the space group P2<sub>1</sub>/n. Armed
1826with this information you can <b style='mso-bidi-font-weight:normal'><span
1827style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1828mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
1829phase</span></b> for the indexed cell (I called it ‘<b style='mso-bidi-font-weight:
1830normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1831minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kryptonite’</span></b>)
1832and set the space group in the <b style='mso-bidi-font-weight:normal'><span
1833style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1834mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase Data
1835for kryptonite</span></b> window.</p>
1836
1837<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1838 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:597.75pt;
1839 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1840 <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
1841</v:shape><![endif]--><![if !vml]><img border=0 width=797 height=286
1842src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
1843
1844<p class=MsoNormal>Setting the space group will show a window with some
1845information. Press <b style='mso-bidi-font-weight:normal'><span
1846style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1847mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1848to close it.</p>
1849
1850<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1851 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:333.75pt;
1852 height:209.25pt;visibility:visible;mso-wrap-style:square'>
1853 <v:imagedata src="Fit%20Peaks_files/image024.png" o:title=""/>
1854</v:shape><![endif]--><![if !vml]><img border=0 width=445 height=279
1855src="Fit%20Peaks_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
1856
1857<p class=MsoNormal>This concludes this exercise. The features of the <b
1858style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1860minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
1861
1862</div>
1863
1864</body>
1865
1866</html>
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