source: trunk/help/Combined refinement.htm @ 611

Last change on this file since 611 was 611, checked in by vondreele, 10 years ago
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385        mso-fareast-font-family:"Times New Roman";
386        mso-fareast-theme-font:minor-fareast;
387        font-weight:bold;}
388h2
389        {mso-style-noshow:yes;
390        mso-style-priority:9;
391        mso-style-qformat:yes;
392        mso-style-link:"Heading 2 Char";
393        mso-margin-top-alt:auto;
394        margin-right:0in;
395        mso-margin-bottom-alt:auto;
396        margin-left:0in;
397        mso-pagination:widow-orphan;
398        mso-outline-level:2;
399        font-size:18.0pt;
400        font-family:"Times New Roman","serif";
401        mso-fareast-font-family:"Times New Roman";
402        mso-fareast-theme-font:minor-fareast;
403        font-weight:bold;}
404h3
405        {mso-style-noshow:yes;
406        mso-style-priority:9;
407        mso-style-qformat:yes;
408        mso-style-link:"Heading 3 Char";
409        mso-margin-top-alt:auto;
410        margin-right:0in;
411        mso-margin-bottom-alt:auto;
412        margin-left:0in;
413        mso-pagination:widow-orphan;
414        mso-outline-level:3;
415        font-size:13.5pt;
416        font-family:"Times New Roman","serif";
417        mso-fareast-font-family:"Times New Roman";
418        mso-fareast-theme-font:minor-fareast;
419        font-weight:bold;}
420h4
421        {mso-style-noshow:yes;
422        mso-style-priority:9;
423        mso-style-qformat:yes;
424        mso-style-link:"Heading 4 Char";
425        mso-style-next:Normal;
426        margin-top:10.0pt;
427        margin-right:0in;
428        margin-bottom:0in;
429        margin-left:0in;
430        margin-bottom:.0001pt;
431        mso-pagination:widow-orphan lines-together;
432        page-break-after:avoid;
433        mso-outline-level:4;
434        font-size:13.0pt;
435        font-family:"Cambria","serif";
436        mso-ascii-font-family:Cambria;
437        mso-ascii-theme-font:major-latin;
438        mso-fareast-font-family:"Times New Roman";
439        mso-fareast-theme-font:major-fareast;
440        mso-hansi-font-family:Cambria;
441        mso-hansi-theme-font:major-latin;
442        mso-bidi-font-family:"Times New Roman";
443        mso-bidi-theme-font:major-bidi;
444        color:#4F81BD;
445        mso-themecolor:accent1;
446        font-weight:bold;
447        font-style:italic;}
448h5
449        {mso-style-noshow:yes;
450        mso-style-priority:9;
451        mso-style-qformat:yes;
452        mso-style-link:"Heading 5 Char";
453        mso-margin-top-alt:auto;
454        margin-right:0in;
455        mso-margin-bottom-alt:auto;
456        margin-left:0in;
457        mso-pagination:widow-orphan;
458        mso-outline-level:5;
459        font-size:12.0pt;
460        font-family:"Times New Roman","serif";
461        mso-fareast-font-family:"Times New Roman";
462        mso-fareast-theme-font:minor-fareast;
463        color:#4F4FFF;
464        font-weight:bold;}
465a:link, span.MsoHyperlink
466        {mso-style-noshow:yes;
467        mso-style-priority:99;
468        color:blue;
469        text-decoration:underline;
470        text-underline:single;}
471a:visited, span.MsoHyperlinkFollowed
472        {mso-style-noshow:yes;
473        mso-style-priority:99;
474        color:purple;
475        text-decoration:underline;
476        text-underline:single;}
477p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
478        {mso-style-noshow:yes;
479        mso-style-priority:99;
480        mso-style-link:"Document Map Char";
481        margin:0in;
482        margin-bottom:.0001pt;
483        mso-pagination:widow-orphan;
484        font-size:8.0pt;
485        font-family:"Tahoma","sans-serif";
486        mso-fareast-font-family:"Times New Roman";
487        mso-fareast-theme-font:minor-fareast;}
488p
489        {mso-style-noshow:yes;
490        mso-style-priority:99;
491        mso-margin-top-alt:auto;
492        margin-right:0in;
493        mso-margin-bottom-alt:auto;
494        margin-left:0in;
495        mso-pagination:widow-orphan;
496        font-size:12.0pt;
497        font-family:"Times New Roman","serif";
498        mso-fareast-font-family:"Times New Roman";
499        mso-fareast-theme-font:minor-fareast;}
500pre
501        {mso-style-noshow:yes;
502        mso-style-priority:99;
503        mso-style-link:"HTML Preformatted Char";
504        margin:0in;
505        margin-bottom:.0001pt;
506        mso-pagination:widow-orphan;
507        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
508        font-size:10.0pt;
509        font-family:"Courier New";
510        mso-fareast-font-family:"Times New Roman";}
511p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
512        {mso-style-noshow:yes;
513        mso-style-priority:99;
514        mso-style-link:"Balloon Text Char";
515        margin:0in;
516        margin-bottom:.0001pt;
517        mso-pagination:widow-orphan;
518        font-size:8.0pt;
519        font-family:"Tahoma","sans-serif";
520        mso-fareast-font-family:"Times New Roman";
521        mso-fareast-theme-font:minor-fareast;}
522span.MsoPlaceholderText
523        {mso-style-noshow:yes;
524        mso-style-priority:99;
525        mso-style-unhide:no;
526        color:gray;}
527p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
528        {mso-style-noshow:yes;
529        mso-style-priority:1;
530        mso-style-unhide:no;
531        mso-style-qformat:yes;
532        mso-style-parent:"";
533        margin:0in;
534        margin-bottom:.0001pt;
535        mso-pagination:widow-orphan;
536        font-size:12.0pt;
537        font-family:"Times New Roman","serif";
538        mso-fareast-font-family:"Times New Roman";
539        mso-fareast-theme-font:minor-fareast;}
540p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
541        {mso-style-noshow:yes;
542        mso-style-priority:34;
543        mso-style-unhide:no;
544        mso-style-qformat:yes;
545        margin-top:0in;
546        margin-right:0in;
547        margin-bottom:0in;
548        margin-left:.5in;
549        margin-bottom:.0001pt;
550        mso-add-space:auto;
551        mso-pagination:widow-orphan;
552        font-size:12.0pt;
553        font-family:"Times New Roman","serif";
554        mso-fareast-font-family:"Times New Roman";
555        mso-fareast-theme-font:minor-fareast;}
556p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
557        {mso-style-noshow:yes;
558        mso-style-priority:34;
559        mso-style-unhide:no;
560        mso-style-qformat:yes;
561        mso-style-type:export-only;
562        margin-top:0in;
563        margin-right:0in;
564        margin-bottom:0in;
565        margin-left:.5in;
566        margin-bottom:.0001pt;
567        mso-add-space:auto;
568        mso-pagination:widow-orphan;
569        font-size:12.0pt;
570        font-family:"Times New Roman","serif";
571        mso-fareast-font-family:"Times New Roman";
572        mso-fareast-theme-font:minor-fareast;}
573p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
574        {mso-style-noshow:yes;
575        mso-style-priority:34;
576        mso-style-unhide:no;
577        mso-style-qformat:yes;
578        mso-style-type:export-only;
579        margin-top:0in;
580        margin-right:0in;
581        margin-bottom:0in;
582        margin-left:.5in;
583        margin-bottom:.0001pt;
584        mso-add-space:auto;
585        mso-pagination:widow-orphan;
586        font-size:12.0pt;
587        font-family:"Times New Roman","serif";
588        mso-fareast-font-family:"Times New Roman";
589        mso-fareast-theme-font:minor-fareast;}
590p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
591        {mso-style-noshow:yes;
592        mso-style-priority:34;
593        mso-style-unhide:no;
594        mso-style-qformat:yes;
595        mso-style-type:export-only;
596        margin-top:0in;
597        margin-right:0in;
598        margin-bottom:0in;
599        margin-left:.5in;
600        margin-bottom:.0001pt;
601        mso-add-space:auto;
602        mso-pagination:widow-orphan;
603        font-size:12.0pt;
604        font-family:"Times New Roman","serif";
605        mso-fareast-font-family:"Times New Roman";
606        mso-fareast-theme-font:minor-fareast;}
607span.MsoIntenseReference
608        {mso-style-priority:32;
609        mso-style-unhide:no;
610        mso-style-qformat:yes;
611        font-variant:small-caps;
612        color:#C0504D;
613        mso-themecolor:accent2;
614        letter-spacing:.25pt;
615        font-weight:bold;
616        text-decoration:underline;
617        text-underline:single;}
618span.Heading1Char
619        {mso-style-name:"Heading 1 Char";
620        mso-style-priority:9;
621        mso-style-unhide:no;
622        mso-style-locked:yes;
623        mso-style-link:"Heading 1";
624        mso-ansi-font-size:24.0pt;
625        mso-bidi-font-size:24.0pt;
626        font-family:"Times New Roman","serif";
627        mso-ascii-font-family:"Times New Roman";
628        mso-fareast-font-family:"Times New Roman";
629        mso-fareast-theme-font:minor-fareast;
630        mso-hansi-font-family:"Times New Roman";
631        mso-bidi-font-family:"Times New Roman";
632        mso-font-kerning:18.0pt;
633        font-weight:bold;}
634span.Heading2Char
635        {mso-style-name:"Heading 2 Char";
636        mso-style-noshow:yes;
637        mso-style-priority:9;
638        mso-style-unhide:no;
639        mso-style-locked:yes;
640        mso-style-link:"Heading 2";
641        mso-ansi-font-size:18.0pt;
642        mso-bidi-font-size:18.0pt;
643        font-family:"Times New Roman","serif";
644        mso-ascii-font-family:"Times New Roman";
645        mso-fareast-font-family:"Times New Roman";
646        mso-fareast-theme-font:minor-fareast;
647        mso-hansi-font-family:"Times New Roman";
648        mso-bidi-font-family:"Times New Roman";
649        font-weight:bold;}
650span.Heading3Char
651        {mso-style-name:"Heading 3 Char";
652        mso-style-noshow:yes;
653        mso-style-priority:9;
654        mso-style-unhide:no;
655        mso-style-locked:yes;
656        mso-style-link:"Heading 3";
657        mso-ansi-font-size:13.5pt;
658        mso-bidi-font-size:13.5pt;
659        font-family:"Times New Roman","serif";
660        mso-ascii-font-family:"Times New Roman";
661        mso-fareast-font-family:"Times New Roman";
662        mso-fareast-theme-font:minor-fareast;
663        mso-hansi-font-family:"Times New Roman";
664        mso-bidi-font-family:"Times New Roman";
665        font-weight:bold;}
666span.Heading4Char
667        {mso-style-name:"Heading 4 Char";
668        mso-style-noshow:yes;
669        mso-style-priority:9;
670        mso-style-unhide:no;
671        mso-style-locked:yes;
672        mso-style-link:"Heading 4";
673        mso-ansi-font-size:13.0pt;
674        mso-bidi-font-size:13.0pt;
675        font-family:"Cambria","serif";
676        mso-ascii-font-family:Cambria;
677        mso-ascii-theme-font:major-latin;
678        mso-fareast-font-family:"Times New Roman";
679        mso-fareast-theme-font:major-fareast;
680        mso-hansi-font-family:Cambria;
681        mso-hansi-theme-font:major-latin;
682        mso-bidi-font-family:"Times New Roman";
683        mso-bidi-theme-font:major-bidi;
684        color:#4F81BD;
685        mso-themecolor:accent1;
686        font-weight:bold;
687        font-style:italic;}
688span.Heading5Char
689        {mso-style-name:"Heading 5 Char";
690        mso-style-noshow:yes;
691        mso-style-priority:9;
692        mso-style-unhide:no;
693        mso-style-locked:yes;
694        mso-style-link:"Heading 5";
695        mso-ansi-font-size:12.0pt;
696        mso-bidi-font-size:12.0pt;
697        font-family:"Times New Roman","serif";
698        mso-ascii-font-family:"Times New Roman";
699        mso-fareast-font-family:"Times New Roman";
700        mso-fareast-theme-font:minor-fareast;
701        mso-hansi-font-family:"Times New Roman";
702        mso-bidi-font-family:"Times New Roman";
703        color:#4F4FFF;
704        font-weight:bold;}
705span.HTMLPreformattedChar
706        {mso-style-name:"HTML Preformatted Char";
707        mso-style-noshow:yes;
708        mso-style-priority:99;
709        mso-style-unhide:no;
710        mso-style-locked:yes;
711        mso-style-link:"HTML Preformatted";
712        mso-ansi-font-size:10.0pt;
713        mso-bidi-font-size:10.0pt;
714        font-family:"Courier New";
715        mso-ascii-font-family:"Courier New";
716        mso-fareast-font-family:"Times New Roman";
717        mso-hansi-font-family:"Courier New";
718        mso-bidi-font-family:"Courier New";}
719span.DocumentMapChar
720        {mso-style-name:"Document Map Char";
721        mso-style-noshow:yes;
722        mso-style-priority:99;
723        mso-style-unhide:no;
724        mso-style-locked:yes;
725        mso-style-link:"Document Map";
726        mso-ansi-font-size:8.0pt;
727        mso-bidi-font-size:8.0pt;
728        font-family:"Tahoma","sans-serif";
729        mso-ascii-font-family:Tahoma;
730        mso-fareast-font-family:"Times New Roman";
731        mso-fareast-theme-font:minor-fareast;
732        mso-hansi-font-family:Tahoma;
733        mso-bidi-font-family:Tahoma;}
734span.BalloonTextChar
735        {mso-style-name:"Balloon Text Char";
736        mso-style-noshow:yes;
737        mso-style-priority:99;
738        mso-style-unhide:no;
739        mso-style-locked:yes;
740        mso-style-link:"Balloon Text";
741        mso-ansi-font-size:8.0pt;
742        mso-bidi-font-size:8.0pt;
743        font-family:"Tahoma","sans-serif";
744        mso-ascii-font-family:Tahoma;
745        mso-fareast-font-family:"Times New Roman";
746        mso-fareast-theme-font:minor-fareast;
747        mso-hansi-font-family:Tahoma;
748        mso-bidi-font-family:Tahoma;}
749span.SpellE
750        {mso-style-name:"";
751        mso-spl-e:yes;}
752span.GramE
753        {mso-style-name:"";
754        mso-gram-e:yes;}
755.MsoChpDefault
756        {mso-style-type:export-only;
757        mso-default-props:yes;
758        font-size:10.0pt;
759        mso-ansi-font-size:10.0pt;
760        mso-bidi-font-size:10.0pt;
761        font-family:"Calibri","sans-serif";
762        mso-ascii-font-family:Calibri;
763        mso-ascii-theme-font:minor-latin;
764        mso-fareast-font-family:Calibri;
765        mso-fareast-theme-font:minor-latin;
766        mso-hansi-font-family:Calibri;
767        mso-hansi-theme-font:minor-latin;
768        mso-bidi-font-family:"Times New Roman";
769        mso-bidi-theme-font:minor-bidi;}
770@page WordSection1
771        {size:8.5in 11.0in;
772        margin:1.0in 1.0in 1.0in 1.0in;
773        mso-header-margin:.5in;
774        mso-footer-margin:.5in;
775        mso-paper-source:0;}
776div.WordSection1
777        {page:WordSection1;}
778 /* List Definitions */
779 @list l0
780        {mso-list-id:48263107;
781        mso-list-type:hybrid;
782        mso-list-template-ids:454311350 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
783@list l0:level1
784        {mso-level-tab-stop:none;
785        mso-level-number-position:left;
786        text-indent:-.25in;}
787@list l0:level2
788        {mso-level-number-format:alpha-lower;
789        mso-level-tab-stop:none;
790        mso-level-number-position:left;
791        text-indent:-.25in;}
792@list l0:level3
793        {mso-level-number-format:roman-lower;
794        mso-level-tab-stop:none;
795        mso-level-number-position:right;
796        text-indent:-9.0pt;}
797@list l0:level4
798        {mso-level-tab-stop:none;
799        mso-level-number-position:left;
800        text-indent:-.25in;}
801@list l0:level5
802        {mso-level-number-format:alpha-lower;
803        mso-level-tab-stop:none;
804        mso-level-number-position:left;
805        text-indent:-.25in;}
806@list l0:level6
807        {mso-level-number-format:roman-lower;
808        mso-level-tab-stop:none;
809        mso-level-number-position:right;
810        text-indent:-9.0pt;}
811@list l0:level7
812        {mso-level-tab-stop:none;
813        mso-level-number-position:left;
814        text-indent:-.25in;}
815@list l0:level8
816        {mso-level-number-format:alpha-lower;
817        mso-level-tab-stop:none;
818        mso-level-number-position:left;
819        text-indent:-.25in;}
820@list l0:level9
821        {mso-level-number-format:roman-lower;
822        mso-level-tab-stop:none;
823        mso-level-number-position:right;
824        text-indent:-9.0pt;}
825@list l1
826        {mso-list-id:443815929;
827        mso-list-type:hybrid;
828        mso-list-template-ids:-766208474 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
829@list l1:level1
830        {mso-level-tab-stop:none;
831        mso-level-number-position:left;
832        text-indent:-.25in;}
833@list l1:level2
834        {mso-level-number-format:alpha-lower;
835        mso-level-tab-stop:none;
836        mso-level-number-position:left;
837        text-indent:-.25in;}
838@list l1:level3
839        {mso-level-number-format:roman-lower;
840        mso-level-tab-stop:none;
841        mso-level-number-position:right;
842        text-indent:-9.0pt;}
843@list l1:level4
844        {mso-level-tab-stop:none;
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1217</style>
1218<![endif]--><!--[if gte mso 9]><xml>
1219 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1220</xml><![endif]--><!--[if gte mso 9]><xml>
1221 <o:shapelayout v:ext="edit">
1222  <o:idmap v:ext="edit" data="1"/>
1223 </o:shapelayout></xml><![endif]-->
1224</head>
1225
1226<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1227
1228<div class=WordSection1>
1229
1230<h1>Combined X-ray/neutron refinement – PbSO<sub>4</sub></h1>
1231
1232<p class=MsoNormal>In this training exercise you will refine the structure of
1233lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
1234and neutron data. The problem here is that the two experiments were done at
1235different temperatures (X-ray at room temperature &amp; neutron at low
1236temperature) so the patterns don’t correspond to the same lattice parameters.
1237The structure is orthorhombic with five different atomic sites. The exercise
1238will finish with the generation of the two Fourier maps and you can then see
1239the effects the different neutron scattering lengths and x-ray scattering
1240factors have on the maps. The neutron data was taken on the D1a powder
1241diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
1242the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
1243with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
1244
1245<p class=MsoNormal>We recommend that you do the two exercises <strong><a
1246href="Laboratory%20X.htm"><span style='font-weight:normal'>Lab X-ray powder
1247pattern Rietveld refinement</span></a> </strong><strong><span style='font-weight:
1248normal;mso-bidi-font-weight:bold'>and</span> <a
1249href="Neutron%20CW%20Powder%20Data.htm"><span style='font-weight:normal'>CW
1250Neutron powder pattern Rietveld refinement with constraints</span></a> </strong><strong><span
1251style='font-weight:normal;mso-bidi-font-weight:bold'>first</span>.</strong></p>
1252
1253<p class=MsoNormal>If you have not done so already, <a
1254href="Starting%20GSAS.htm">start GSAS-II</a>.</p>
1255
1256<h2>Step 1: Read in the data files</h2>
1257
1258<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1259style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1260style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1261the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1263minor-latin'>Data/Read powder data</span></b> menu item to read the first data
1264file into GSAS-II. This read option is set to read any of the powder data
1265formats (except neutron TOF time map files) defined for GSAS (angles in <span
1266class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
1267style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1268mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1269minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1270class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
1271the file directory to <b style='mso-bidi-font-weight:normal'><span
1272style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1273mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/PbSO4</span></b><span
1274style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1275mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
1276file; you will need to change the file type to <b style='mso-bidi-font-weight:
1277normal'>All files (*.*)</b> to find the desired file.</span></p>
1278
1279<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1280style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1281style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1282the <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'>PBSO4.CWN</span></b><span style='font-family:"Calibri","sans-serif";
1285mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1286minor-latin'> data</span> file in the file dialog and press <b
1287style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1289minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1290class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1291"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1292minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1293style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1294mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1295minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1296style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1297mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1298minor-latin'>Yes</span></b></span> button to proceed.</p>
1299
1300<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1301style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1302style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1303the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1304mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1305minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1306dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1307"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1308minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1309show the neutron powder data.</p>
1310
1311<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1312style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1313style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
1314use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1315mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1316minor-latin'>Data/Read powder data</span></b> menu item to read the second data
1317file into GSAS-II<span class=GramE>; <span style='font-family:"Calibri","sans-serif";
1318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1319minor-latin'>;</span></span><span style='font-family:"Calibri","sans-serif";
1320mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1321minor-latin'> you will need to change the file type to <b style='mso-bidi-font-weight:
1322normal'>All files (*.*)</b> to find the desired file.</span></p>
1323
1324<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1325style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1326style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1327the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1328mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1329minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri","sans-serif";
1330mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1331minor-latin'> data</span> file in the file dialog and press <b
1332style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1333mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1334minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1335class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1336"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1337minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1338style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1339mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1340minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1341style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1342mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1343minor-latin'>Yes</span></b></span> button to proceed.</p>
1344
1345<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1346style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1347style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1348the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1349mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1350minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1351dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1352"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1353minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1354show both data sets; the x-ray one as green ‘<b style='mso-bidi-font-weight:
1355normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1356minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b>’
1357marks and the neutron one as a blue curve.</p>
1358
1359<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1360 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1361 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1362 <v:stroke joinstyle="miter"/>
1363 <v:formulas>
1364  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1365  <v:f eqn="sum @0 1 0"/>
1366  <v:f eqn="sum 0 0 @1"/>
1367  <v:f eqn="prod @2 1 2"/>
1368  <v:f eqn="prod @3 21600 pixelWidth"/>
1369  <v:f eqn="prod @3 21600 pixelHeight"/>
1370  <v:f eqn="sum @0 0 1"/>
1371  <v:f eqn="prod @6 1 2"/>
1372  <v:f eqn="prod @7 21600 pixelWidth"/>
1373  <v:f eqn="sum @8 21600 0"/>
1374  <v:f eqn="prod @7 21600 pixelHeight"/>
1375  <v:f eqn="sum @10 21600 0"/>
1376 </v:formulas>
1377 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1378 <o:lock v:ext="edit" aspectratio="t"/>
1379</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_i1039" type="#_x0000_t75"
1380 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1381 <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/>
1382</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1383src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1384
1385<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1386the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
1387normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1388minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
1389the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
1390as the x-axis putting both data sets on the same scale for easier comparison.</p>
1391
1392<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1393 id="Picture_x0020_1" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1394 height:450pt;visibility:visible;mso-wrap-style:square'>
1395 <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/>
1396</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1397src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1398
1399<p class=MsoNormal>Now two sets of vertical dashed lines show the limits for
1400each one. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1401"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1402minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> now
1403has two sets of <b style='mso-bidi-font-weight:normal'><span style='font-family:
1404"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1405minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can
1406be distinguished by their different data set names. I’ve expanded the window so
1407the entire data tree is shown here.</p>
1408
1409<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1410 id="Picture_x0020_3" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:288.75pt;
1411 height:415.5pt;visibility:visible;mso-wrap-style:square'>
1412 <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/>
1413</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=554
1414src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1415
1416<h2><span class=GramE>Step 2.</span> Enter the phase information for PbSO<sub>4</sub></h2>
1417
1418<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1419structure as BaSO<sub>4</sub>; we will start with the crystallographic
1420information given in <span class=SpellE>Wycoff</span> (“Crystal Structures <span
1421class=SpellE>Vol</span> 3, p 46). The space group is <b style='mso-bidi-font-weight:
1422normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1423minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
1424n m a</span></b> (don’t forget the spaces between the axial fields) with a = <b
1425style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1426mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1427minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
1428style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1429mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
1430and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1431mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1432minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
1433are</p>
1434
1435<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1436 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1437 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1438 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1439  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1440  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1441  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1442  </td>
1443  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1444  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1445  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1446  <p class=MsoNormal align=center style='text-align:center'>X</p>
1447  </td>
1448  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1449  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1450  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1451  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1452  </td>
1453  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1454  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1455  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1456  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1457  </td>
1458 </tr>
1459 <tr style='mso-yfti-irow:1;height:14.25pt'>
1460  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1461  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1462  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1463  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1464  </td>
1465  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1466  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1467  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1468  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1469  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1470  </td>
1471  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1472  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1473  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1474  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1475  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1476  </td>
1477  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1478  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1479  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1480  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1481  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1482  </td>
1483 </tr>
1484 <tr style='mso-yfti-irow:2;height:14.25pt'>
1485  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1486  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1487  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1488  <p class=MsoNormal align=center style='text-align:center'>S</p>
1489  </td>
1490  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1491  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1492  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1493  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1494  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1495  </td>
1496  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1497  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1498  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1499  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1500  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1501  </td>
1502  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1503  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1504  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1505  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1506  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1507  </td>
1508 </tr>
1509 <tr style='mso-yfti-irow:3;height:14.25pt'>
1510  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1511  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1512  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1513  <p class=MsoNormal align=center style='text-align:center'>O</p>
1514  </td>
1515  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1516  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1517  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1518  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1519  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1520  </td>
1521  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1522  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1523  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1524  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1525  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1526  </td>
1527  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1528  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1529  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1530  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1531  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1532  </td>
1533 </tr>
1534 <tr style='mso-yfti-irow:4;height:14.25pt'>
1535  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1536  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1537  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1538  <p class=MsoNormal align=center style='text-align:center'>O</p>
1539  </td>
1540  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1541  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1542  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1543  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1544  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1545  </td>
1546  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1547  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1548  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1549  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1550  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1551  </td>
1552  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1553  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1554  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1555  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1556  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1557  </td>
1558 </tr>
1559 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1560  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1561  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1562  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1563  <p class=MsoNormal align=center style='text-align:center'>O</p>
1564  </td>
1565  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1566  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1567  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1568  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1569  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1570  </td>
1571  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1572  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1573  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1574  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1575  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1576  </td>
1577  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1578  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1579  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1580  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1581  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1582  </td>
1583 </tr>
1584</table>
1585
1586<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
1587style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1588mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add
1589phase</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1590style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1591mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1592tree</span></b> menu, use <b style='mso-bidi-font-weight:normal'><span
1593style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1594mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
1595for the phase name and then fill in the space group and lattice parameters in
1596the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1598minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
1599style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1600mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1601for PbSO4</span></b> window. When done, you should have</p>
1602
1603<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1604 id="Picture_x0020_4" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:486pt;
1605 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1606 <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/>
1607</v:shape><![endif]--><![if !vml]><img border=0 width=648 height=286
1608src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1609
1610<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
1611style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1612mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1613tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1614"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1615minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append</span></b> atom 5
1616times to fill in sufficient blank atoms for this structure. Then fill in the
1617atom <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1618mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1619minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:normal'><span
1620style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1621mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xyz</span></b>
1622positions. When done, you should have</p>
1623
1624<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1625style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1626 o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;height:225pt;
1627 visibility:visible;mso-wrap-style:square'>
1628 <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/>
1629</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1630src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1631
1632<h2><span class=GramE>Step 3.</span> Add data to the phase</h2>
1633
1634<p class=MsoNormal>Next you have to select the powder patterns to be used for
1635the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
1636normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1637minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1638tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1639"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1640minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1641window. Then select the <b style='mso-bidi-font-weight:normal'><span
1642style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1643mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1644powder data</span></b> menu item; select <b style='mso-bidi-font-weight:normal'><span
1645style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>All PWDR</span></b>
1647to include both patterns and press <b style='mso-bidi-font-weight:normal'><span
1648style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1649mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1650The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1652minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p>
1653
1654<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1655 id="Picture_x0020_6" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:282.75pt;
1656 height:202.5pt;visibility:visible;mso-wrap-style:square'>
1657 <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/>
1658</v:shape><![endif]--><![if !vml]><img border=0 width=377 height=270
1659src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1660
1661<h2><span class=GramE>Step 4.</span> 1<sup>st</sup> Rietveld refinement</h2>
1662
1663<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
1664ask for a project file name. We assume NXPbSO4.gpx is used (don’t put in the
1665extension). The refinement will finish with Rwp~26% for the neutron data and
1666Rwp~39% for the X-ray pattern. Now look closely at the fit. The plot should be
1667in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
1668normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1669minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
1670<span class=GramE>and ‘<b style='mso-bidi-font-weight:normal'><span
1671style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1672mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>s</span></b>’</span>
1673options on the plot to get there). Although the fit is poor, the calculated
1674peaks appear to be close to the right positions in the x-ray pattern</p>
1675
1676<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1677 id="Picture_x0020_9" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1678 height:450pt;visibility:visible;mso-wrap-style:square'>
1679 <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/>
1680</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1681src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1682
1683<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the
1684neutron pattern.</p>
1685
1686<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1687 id="Picture_x0020_8" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1688 height:450pt;visibility:visible;mso-wrap-style:square'>
1689 <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/>
1690</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1691src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1692
1693<p class=MsoNormal>This is the result of thermal expansion of PbSO4 and the
1694lower temperature used for the neutron data collection.</p>
1695
1696<h2><span class=GramE>Step 5.</span> Select some parameters and 2<sup>nd</sup>
1697Rietveld refinement</h2>
1698
1699<p class=MsoNormal>To improve the refinement you should first select the <b
1700style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1702minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
1703normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1704minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1705tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1706"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1707minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1708window and then select <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'>Calculate/Refine</span></b>
1711in the <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'>GSAS-II data tree</span></b> window. The neutron <span
1714class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span class=SpellE>Rwp</span>
1715will be a bit worse (~41%) as the least squares seeks a global minimum.</p>
1716
1717<h2><span class=GramE>Step 6.</span> Allow for thermal expansion and 3<sup>rd</sup>
1718Rietveld refinement</h2>
1719
1720<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
1721“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
1722style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1723mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1724tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1725"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1726minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1727window. Check the <b style='mso-bidi-font-weight:normal'><span
1728style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1729mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show</span></b>
1730button for the neutron data. I’ve expanded the window slightly to see
1731everything</p>
1732
1733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1734 id="Picture_x0020_10" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
1735 height:372pt;visibility:visible;mso-wrap-style:square'>
1736 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
1737</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=496
1738src="Combined%20refinement_files/image009.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1739
1740<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
1741normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1742minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
1743<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1744mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1745minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
1746style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1747mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
1748under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1750minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
1751another Rietveld refinement. There is immediate improvement for both data sets;
1752the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the peaks are in the right
1753places for both data sets, although the shapes aren’t right. We will deal with
1754them next.</p>
1755
1756<h2><span class=GramE>Step 7.</span> Crystallite size and <span class=SpellE>mustrain</span>
1757selection and 4<sup>th</sup> Rietveld refinement</h2>
1758
1759<p class=MsoNormal>The peak shapes are affected by sample broadening; the
1760relevant parameters are found in the <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'>Data</span></b>
1763tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1765minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each powder
1766pattern. However, the neutron data is of much lower resolution than the x-ray
1767data and is thus less sensitive to sample broadening effects. Select <span
1768class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1769"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1770minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
1771style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1772mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1773minor-latin'>. <span class=GramE>size(</span></span></b><b style='mso-bidi-font-weight:
1774normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
1775mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
1776normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1777minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
1778and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1779style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1780mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
1781only for the x-ray data (2 parameters) and then do another Rietveld refinement.
1782The x-ray fit is significantly improved (Rwp~17%) while the neutron fit is
1783unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows
1784mostly differences in peak intensity and the x-ray data shows differences in
1785peak positions.</p>
1786
1787<h2><span class=GramE>Step 8.</span> Structure and x-ray sample displacement
1788and 5<sup>th</sup> Rietveld refinement</h2>
1789
1790<p class=MsoNormal>The peak intensity differences in the neutron case are more
1791apparent than in the x-ray case because all atoms contribute about equally to
1792the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
1793the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
1794diffractometer is almost never properly located tangent to the focusing circle.
1795So we’ll refine these things next.</p>
1796
1797<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1798style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1799style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1800the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1802minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item in the <b style='mso-bidi-font-weight:
1803normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1804minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1805data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
1806style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1807mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1808Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
1809style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1810mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1811displacement</span></b> for refinement.</p>
1812
1813<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1814style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1815style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1816<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1817mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1818minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
1819normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1820minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1821data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1822style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1823mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1824tab. Double click the <b style='mso-bidi-font-weight:normal'><span
1825style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1826mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1827column heading. Select <b style='mso-bidi-font-weight:normal'><span
1828style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1829mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
1830and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1832minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
1833normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1834minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
1835
1836<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1837style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1838style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
1839the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.23%
1840for the neutron data and <span class=SpellE>Rwp</span>=12.26% for the x-ray
1841data.</p>
1842
1843<h2><span class=GramE>Step 9.</span> Instrument parameters <span
1844class=Heading2Char><span style='font-weight:normal'>a</span></span>nd 6<sup>th</sup>
1845Rietveld refinement</h2>
1846
1847<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
1848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1850minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
1851style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1852mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
1853and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1854mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1855minor-latin'>W</span></b> Gaussian profile parameters for both data sets and
1856the neutron <b style='mso-bidi-font-weight:normal'><span style='font-family:
1857"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1858minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b> point. These are
1859found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
1860normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1861minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
1862entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1863"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1864minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
1865Don’t refine the x-ray <b style='mso-bidi-font-weight:normal'><span
1866style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1867mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
1868that isn’t usually the problem if the instrument is reasonably well cared for
1869(zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
1870"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
1871mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
1872Symbol'>°</span></span> or better). Additional changes to consider are to move
1873the lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
1874peak, set the upper limit to the gap just below the end of the neutron pattern.
1875With this the final <span class=SpellE>Rwp</span>=5.55% for the neutron data
1876and <span class=SpellE>Rwp</span>=11.26% for the x-ray data. The x-ray plot is</p>
1877
1878<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1879 id="_x0000_i1030" type="#_x0000_t75" style='width:525pt;height:450pt;
1880 visibility:visible;mso-wrap-style:square'>
1881 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
1882</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1883src="Combined%20refinement_files/image010.png" v:shapes="_x0000_i1030"><![endif]></span></p>
1884
1885<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
1886normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1887minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
1888<span class=GramE>button</span> and repositioned the reflection tick marks;
1889they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
1890
1891<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1892 id="Picture_x0020_12" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
1893 height:450pt;visibility:visible;mso-wrap-style:square'>
1894 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
1895</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1896src="Combined%20refinement_files/image011.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
1897
1898<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
1899The console contains the complete refinement results (some lines have been
1900trimmed).</p>
1901
1902<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
1903results:<br>
1904-----------------------------------------------------------------------------------------------------<br>
1905Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
1906observations:<span style='mso-spacerun:yes'>  </span>8546<span
1907style='mso-spacerun:yes'>  </span>Number of parameters:<span
1908style='mso-spacerun:yes'>  </span>40<br>
1909Refinement time =<span style='mso-spacerun:yes'>   </span>13.272s,<span
1910style='mso-spacerun:yes'>    </span>3.318s/cycle, for 4 cycles<br>
1911<span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>    </span>7.36%,
1912chi**2 =<span style='mso-spacerun:yes'>      </span>54212.2, reduced chi**2
1913=<span style='mso-spacerun:yes'>   </span>6.37<br>
1914<br>
1915Phases:<br>
1916Result for phase:<span style='mso-spacerun:yes'>  </span>PbSO4<br>
1917Reciprocal metric tensor:<br>
1918<span style='mso-spacerun:yes'> </span>names :<span
1919style='mso-spacerun:yes'>            </span>A11<span
1920style='mso-spacerun:yes'>            </span>A22<span
1921style='mso-spacerun:yes'>            </span>A33<span
1922style='mso-spacerun:yes'>            </span>A12<span
1923style='mso-spacerun:yes'>            </span>A13<span
1924style='mso-spacerun:yes'>      </span><span
1925style='mso-spacerun:yes'>      </span>A23<br>
1926<span style='mso-spacerun:yes'> </span>values:<span
1927style='mso-spacerun:yes'>    </span>0.013899931<span
1928style='mso-spacerun:yes'>    </span>0.034297294<span
1929style='mso-spacerun:yes'>    </span>0.020635291<span
1930style='mso-spacerun:yes'>    </span>0.000000000<span
1931style='mso-spacerun:yes'>    </span>0.000000000<span
1932style='mso-spacerun:yes'>    </span>0.000000000<br>
1933<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1934style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1935</span>0.000000382<span style='mso-spacerun:yes'>    </span>0.000000955<span
1936style='mso-spacerun:yes'>    </span>0.000000578<br>
1937New unit cell:<br>
1938<span style='mso-spacerun:yes'> </span>names :<span
1939style='mso-spacerun:yes'>           </span>a<span
1940style='mso-spacerun:yes'>           </span>b<span
1941style='mso-spacerun:yes'>           </span>c<span
1942style='mso-spacerun:yes'>       </span>alpha<span
1943style='mso-spacerun:yes'>        </span>beta<span
1944style='mso-spacerun:yes'>       </span>gamma<span
1945style='mso-spacerun:yes'>      </span>Volume<br>
1946<span style='mso-spacerun:yes'> </span>values:<span
1947style='mso-spacerun:yes'>    </span>8.481910<span style='mso-spacerun:yes'>   
1948</span>5.399705<span style='mso-spacerun:yes'>    </span>6.961370<span
1949style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
1950</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
1951style='mso-spacerun:yes'>     </span>318.829<br>
1952<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1953style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1954</span>0.000117<span style='mso-spacerun:yes'>    </span>0.000075<span
1955style='mso-spacerun:yes'>    </span>0.000097<span
1956style='mso-spacerun:yes'>                                          
1957</span>0.008<br>
1958<br>
1959Atoms:<br>
1960<span style='mso-spacerun:yes'>  </span>name<span
1961style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1962</span>y<span style='mso-spacerun:yes'>         </span>z<span
1963style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1964style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1965style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
1966</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
1967style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
1968</span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
1969-------------------------------------------------------------------------------------------------------<br>
1970<span style='mso-spacerun:yes'> </span><span class=SpellE>Pb</span>(1)<span
1971style='mso-spacerun:yes'>     </span><span class=SpellE>Pb</span>:<br>
1972values:<span style='mso-spacerun:yes'>   </span>0.18745<span
1973style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1974</span>0.16713<span style='mso-spacerun:yes'>   </span>1.000 0.01857<br>
1975sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1976</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
1977style='mso-spacerun:yes'>         </span>0.00023<br>
1978<span style='mso-spacerun:yes'>  </span>S(2)<span
1979style='mso-spacerun:yes'>      </span>S:<br>
1980values:<span style='mso-spacerun:yes'>   </span>0.06448<span
1981style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1982</span>0.68365<span style='mso-spacerun:yes'>   </span>1.000 0.00651<br>
1983sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1984</span>0.00031<span style='mso-spacerun:yes'>             </span>0.00042<span
1985style='mso-spacerun:yes'>         </span>0.00061<br>
1986<span style='mso-spacerun:yes'>  </span>O(3)<span
1987style='mso-spacerun:yes'>      </span>O:<br>
1988values:<span style='mso-spacerun:yes'>  </span>-0.09305<span
1989style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1990</span>0.59559<span style='mso-spacerun:yes'>   </span>1.000 0.02160<br>
1991sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1992</span>0.00023<span style='mso-spacerun:yes'>             </span>0.00025<span
1993style='mso-spacerun:yes'>    </span><span
1994style='mso-spacerun:yes'>     </span>0.00052<br>
1995<span style='mso-spacerun:yes'>  </span>O(4)<span
1996style='mso-spacerun:yes'>      </span>O:<br>
1997values:<span style='mso-spacerun:yes'>   </span>0.19403<span
1998style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1999</span>0.54251<span style='mso-spacerun:yes'>   </span>1.000 0.01468<br>
2000sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2001</span>0.00022<span style='mso-spacerun:yes'>             </span>0.00029<span
2002style='mso-spacerun:yes'>         </span>0.00048<br>
2003<span style='mso-spacerun:yes'>  </span>O(5)<span
2004style='mso-spacerun:yes'>      </span>O:<br>
2005values:<span style='mso-spacerun:yes'>   </span>0.08069<span
2006style='mso-spacerun:yes'>   </span>0.02720<span style='mso-spacerun:yes'>  
2007</span>0.80909<span style='mso-spacerun:yes'>   </span>1.000 0.01418<br>
2008sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2009</span>0.00014<span style='mso-spacerun:yes'>   </span>0.00020<span
2010style='mso-spacerun:yes'>   </span>0.00018<span
2011style='mso-spacerun:yes'>         </span>0.00033<br>
2012<br>
2013Phase:<span style='mso-spacerun:yes'>  </span>PbSO4<span
2014style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
2015</span>PWDR PBSO4.CWN: BANK1<br>
2016--------------------------------------------------------------------------------------------------------<br>
2017Final refinement RF, RF^2 = 4.08%, 6.29% on 198 reflections<br>
2018<br>
2019Hydrostatic/elastic strain:<br>
2020name<span style='mso-spacerun:yes'>  </span>:<span
2021style='mso-spacerun:yes'>         </span>D11<span
2022style='mso-spacerun:yes'>         </span>D22<span
2023style='mso-spacerun:yes'>         </span>D33<br>
2024value : -0.00309215 -0.00804206 -0.00468287<br>
2025sig<span style='mso-spacerun:yes'>   </span>: 3.11453e-05 7.85973e-05
20264.95176e-05<br>
2027<br>
2028Phase:<span style='mso-spacerun:yes'>  </span>PbSO4<span
2029style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
2030</span>PWDR PBSO4.XRA: BANK1<br>
2031---------------------------------------------------------------------------------------------------------<br>
2032Final refinement RF, RF^2 = 100.00%, 100.00% on 384 reflections<br>
2033<br>
2034Size model:<span style='mso-spacerun:yes'>     </span>isotropic
2035equatorial:<span style='mso-spacerun:yes'>       </span>0.199, sig:<span
2036style='mso-spacerun:yes'>   </span>0.197 LG mix <span class=SpellE>coeff</span>.:<span
2037style='mso-spacerun:yes'>      </span>1.0000<br>
2038<br>
2039<span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
2040style='mso-spacerun:yes'>      </span>1621.8, sig:<span
2041style='mso-spacerun:yes'>     </span>90.0 LG mix <span class=SpellE>coeff</span>.:<span
2042style='mso-spacerun:yes'>      </span>1.0000<br>
2043<br>
2044Histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN: BANK1<span
2045style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
2046</span>0<br>
2047---------------------------------------------------------------------------------------------------------<br>
2048Final refinement <span class=SpellE>wRp</span> = 5.55% on 2723 observations in
2049this histogram<br>
2050Instrument type:<span style='mso-spacerun:yes'>  </span>Debye-Scherrer<br>
2051<br>
2052Sample Parameters:<br>
2053names :<span style='mso-spacerun:yes'>         </span>Scale<span
2054style='mso-spacerun:yes'>    </span>Absorption<span
2055style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2056style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><br>
2057values:<span style='mso-spacerun:yes'>     </span>8555.3713<span
2058style='mso-spacerun:yes'>        </span>0.0000<span
2059style='mso-spacerun:yes'>        </span>0.0000<span
2060style='mso-spacerun:yes'>        </span>0.0000<br>
2061sig<span style='mso-spacerun:yes'>   </span>:<span
2062style='mso-spacerun:yes'>       </span>32.0092<br>
2063<br>
2064Instrument Parameters:<br>
2065names :<span style='mso-spacerun:yes'>         </span>Lam<span
2066style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
2067</span><span class=SpellE>Polariz</span>.<span
2068style='mso-spacerun:yes'>           </span>U<span
2069style='mso-spacerun:yes'>           </span>V<span
2070style='mso-spacerun:yes'>           </span>W<span
2071style='mso-spacerun:yes'>           </span>X<span
2072style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'> 
2073</span><br>
2074value :<span style='mso-spacerun:yes'>    </span>1.909000<span
2075style='mso-spacerun:yes'>   </span>-0.128689<span style='mso-spacerun:yes'>   
2076</span>0.000000<span style='mso-spacerun:yes'>  </span>279.279204
2077-763.938553<span style='mso-spacerun:yes'>  </span>750.528985<span
2078style='mso-spacerun:yes'>    </span>0.001000<span style='mso-spacerun:yes'>   
2079</span>0.001000<span style='mso-spacerun:yes'>  </span><br>
2080sig<span style='mso-spacerun:yes'>   </span>:<span
2081style='mso-spacerun:yes'>                </span>0.001134<span
2082style='mso-spacerun:yes'>                </span>7.041652<span
2083style='mso-spacerun:yes'>   </span>15.355314<span style='mso-spacerun:yes'>   
2084</span>7.638548<br>
2085<br>
2086Background function:<span style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><br>
2087value :<span style='mso-spacerun:yes'>      </span>190.9<span
2088style='mso-spacerun:yes'>    </span>0.7465 -0.002595<br>
2089sig<span style='mso-spacerun:yes'>   </span>:<span
2090style='mso-spacerun:yes'>      </span>1.147<span style='mso-spacerun:yes'>  
2091</span>0.03841 0.0002927<br>
2092<br>
2093Histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA: BANK1<span
2094style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
2095</span>1<br>
2096---------------------------------------------------------------------------------------------------------<br>
2097Final refinement <span class=SpellE>wRp</span> = 11.26% on 5823 observations in
2098this histogram<br>
2099Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
2100<br>
2101Sample Parameters:<br>
2102names :<span style='mso-spacerun:yes'>         </span>Scale<span
2103style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2104</span>Transparency<br>
2105values:<span style='mso-spacerun:yes'>        </span>9.8653<span
2106style='mso-spacerun:yes'>       </span>33.1555<span
2107style='mso-spacerun:yes'>        </span>0.0000<br>
2108sig<span style='mso-spacerun:yes'>   </span>:<span
2109style='mso-spacerun:yes'>        </span>0.0332<span
2110style='mso-spacerun:yes'>        </span>0.7352<br>
2111<br>
2112Instrument Parameters:<br>
2113names :<span style='mso-spacerun:yes'>        </span>Lam1<span
2114style='mso-spacerun:yes'>        </span>Lam2<span
2115style='mso-spacerun:yes'>        </span>Zero I(L2)/I(L1)<span
2116style='mso-spacerun:yes'>    </span><span class=SpellE>Polariz</span>.<span
2117style='mso-spacerun:yes'>           </span>U<span
2118style='mso-spacerun:yes'>           </span>V<span
2119style='mso-spacerun:yes'>           </span>W<span style='mso-spacerun:yes'>  
2120</span><br>
2121<span class=GramE>value :</span><span style='mso-spacerun:yes'>   
2122</span>1.540500<span style='mso-spacerun:yes'>    </span>1.544300<span
2123style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
2124</span>0.500000<span style='mso-spacerun:yes'>    </span>0.700000<span
2125style='mso-spacerun:yes'>   </span>-2.297447<span style='mso-spacerun:yes'>  
2126</span>-5.838506<span style='mso-spacerun:yes'>    </span>7.992602<span
2127style='mso-spacerun:yes'>   </span><br>
2128sig<span style='mso-spacerun:yes'>   </span>:<span
2129style='mso-spacerun:yes'>                                                               
2130</span>0.625559<span style='mso-spacerun:yes'>    </span>1.704050<span
2131style='mso-spacerun:yes'>    </span>0.647490<br>
2132<br>
2133Background function:<span style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><br>
2134value :<span style='mso-spacerun:yes'>      </span>103.9<span
2135style='mso-spacerun:yes'>   </span>-0.6181<span style='mso-spacerun:yes'>  
2136</span>0.01061<br>
2137sig<span style='mso-spacerun:yes'>   </span>:<span
2138style='mso-spacerun:yes'>      </span>1.381<span style='mso-spacerun:yes'>  
2139</span>0.04817 0.0003236<br>
2140<br>
2141----------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2142
2143<h2><span class=GramE>Step 10.</span> Fourier calculations and display</h2>
2144
2145<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2146final processing steps is to extract a set of structure factors for each phase in
2147each powder pattern used in the calculation. These can be found in Reflection
2148Lists in each PWDR item in the GSAS-II data tree. For example, the one for the
2149x-ray data is</p>
2150
2151<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2152 id="_x0000_i1028" type="#_x0000_t75" style='width:492.75pt;height:262.5pt;
2153 visibility:visible;mso-wrap-style:square'>
2154 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
2155</v:shape><![endif]--><![if !vml]><img border=0 width=657 height=350
2156src="Combined%20refinement_files/image012.png" v:shapes="_x0000_i1028"><![endif]></span></p>
2157
2158<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2159are given. With the values of the structure factors and their phases we can now
2160construct density maps for both neutrons and x-rays.</p>
2161
2162<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2163style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2164style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2165<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2166mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2167minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
2168normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2169minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2170data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
2171style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2172mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
2173controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
2174normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2175minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
2176for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2177mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2178minor-latin'>Map type</span></b>.</p>
2179
2180<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2181style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2182style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2183<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2184mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2185minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2186normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2187minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2188set</span></b>.</p>
2189
2190<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2191style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2192style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2193<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2194mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2195minor-latin'>Resolution</span></b> to <b style='mso-bidi-font-weight:normal'><span
2196style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2197mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.5</span></b>.
2198This will mean that the map points will be 0.5A apart along all three axial
2199directions.</p>
2200
2201<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2202style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2203style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2204<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2205mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2206minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
2207normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2208minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2209menu. A map will immediately be calculated via fast Fourier transform
2210techniques. If the project is saved, this map will be included in the project
2211file. The console gives a few lines of output:</p>
2212
2213<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2214
2215<p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
2216"Courier New"'>Fourier map time: 0.0500 no. elements: 25920<br>
2217Fobs computed: <span class=SpellE>rhomax</span> = 3.239 <span class=SpellE>rhomin</span>
2218= -0.474 sigma = 0.295 <o:p></o:p></span></p>
2219
2220<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2221
2222<p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows
2223the structure (4 atoms) and a blue dot which is the highest density point in
2224the map. <b style='mso-bidi-font-weight:normal'>NB</b>: it might be hidden
2225underneath at atom.</p>
2226
2227<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2228style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2229style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2230<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2231mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2232minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
2233normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2234minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2235data for PbSO4</span></b> window. Note the additional controls that have
2236appeared</p>
2237
2238<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2239 id="Picture_x0020_13" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:274.5pt;
2240 height:296.25pt;visibility:visible;mso-wrap-style:square'>
2241 <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/>
2242</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=395
2243src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2244
2245<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
2246rotate the drawing around (hold down left mouse button or the mouse wheel) to
2247see the neutron scattering density. It helps to reduce the van der Waals scale
2248to see the density underneath the atoms. You can also slide the structure (hold
2249down right mouse button) to put it where the density is drawn and turning the
2250mouse wheel controls the camera distance (e.g. zoom).</p>
2251
2252<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2253 id="Picture_x0020_14" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:465pt;
2254 height:400.5pt;visibility:visible;mso-wrap-style:square'>
2255 <v:imagedata src="Combined%20refinement_files/image014.png" o:title=""
2256  croptop="560f" cropbottom="13974f" cropleft="15544f" cropright="16699f"/>
2257</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=534
2258src="Combined%20refinement_files/image015.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
2259
2260<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2261really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2262&amp; lowest for the S atom; these are in proportion to their neutron
2263scattering lengths.</p>
2264
2265<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2266style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2267style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2268let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
2269normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2270minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2271tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2272mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2273minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
2274style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2275mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2276minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2277normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2278minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2279set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
2280style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2281mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
2282map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
2283style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2284mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2285menu. A map will be immediately calculated; this will replace the neutron map
2286with the newly made x-ray map. If the project is saved then this map will be in
2287the project. The plot will be redrawn showing the atoms and a small blue dot.</p>
2288
2289<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2290style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2291style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
2292select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2293mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2294minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
2295normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2296minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
2297level</span></b> and move the drawing around to your liking.</p>
2298
2299<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2300 id="Picture_x0020_15" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:465pt;
2301 height:399pt;visibility:visible;mso-wrap-style:square'>
2302 <v:imagedata src="Combined%20refinement_files/image016.png" o:title=""
2303  croptop="1495f" cropbottom="13226f" cropleft="8087f" cropright="24156f"/>
2304</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=532
2305src="Combined%20refinement_files/image017.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
2306
2307<p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
2308atoms can be seen in the density map, the S atoms are barely visible at the lowest
2309contour level setting and the O atoms are invisible. This is also expected based
2310on the relative x-ray scattering power of these atoms; <span class=SpellE>Pb</span>
2311with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
2312and O (8 e<sup>-</sup>).</p>
2313
2314<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2315
2316</div>
2317
2318</body>
2319
2320</html>
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