source: trunk/help/Combined refinement.htm @ 624

Last change on this file since 624 was 624, checked in by vondreele, 10 years ago

changes to reflect import options & removal of items from data menu

File size: 116.1 KB
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384        font-family:"Times New Roman","serif";
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 different
1235temperatures (X-ray at room temperature &amp; neutron at low temperature) so
1236the patterns don’t correspond to the same lattice parameters. The structure is
1237orthorhombic with five different atomic sites. The exercise will finish with
1238the generation of the two Fourier maps and you can then see the effects the
1239different neutron scattering lengths and x-ray scattering factors have on the
1240maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
1241Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
1242taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
1243style='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'>Import/Powder Data/from GSAS file</span></b> menu item to read the
1264first data file into GSAS-II. This read option is set to read any of the powder
1265data formats (except neutron TOF time map files) defined for GSAS (angles in <span
1266class=SpellE>centidegrees</span>). Other submenu items will read the <span
1267class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1268"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1269minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
1270the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1271style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1272mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1273format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1274style='mso-spacerun:yes'>  </span>Change the file directory to <b
1275style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1276mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1277minor-latin'>Exercises/PbSO4</span></b><span style='font-family:"Calibri","sans-serif";
1278mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1279minor-latin'> to find the file; you will need to change the file type to <b
1280style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1281file.</span></p>
1282
1283<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1284style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1285style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1286the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1287mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1288minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri","sans-serif";
1289mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1290minor-latin'> data</span> file in the file dialog and press <b
1291style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1292mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1293minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1294class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1295"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1296minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1297style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1298mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1299minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1300style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1301mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1302minor-latin'>Yes</span></b></span> button to proceed.</p>
1303
1304<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1305style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1306style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1307the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1308mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1309minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1310dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1311"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1312minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1313show the neutron powder data.</p>
1314
1315<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1316style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1317style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
1318use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1319mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1320minor-latin'>Data/Read powder data</span></b> menu item to read the second data
1321file into GSAS-II<span class=GramE>; <span style='font-family:"Calibri","sans-serif";
1322mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1323minor-latin'>;</span></span><span style='font-family:"Calibri","sans-serif";
1324mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1325minor-latin'> you will need to change the file type to <b style='mso-bidi-font-weight:
1326normal'>All files (*.*)</b> to find the desired file.</span></p>
1327
1328<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1329style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1330style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1331the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1333minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri","sans-serif";
1334mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1335minor-latin'> data</span> file in the file dialog and press <b
1336style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1337mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1338minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1339class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1340"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1341minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1342style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1344minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1345style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1347minor-latin'>Yes</span></b></span> button to proceed.</p>
1348
1349<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1350style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1351style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1352the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1353mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1354minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1355dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1356"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1357minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1358show both data sets; the x-ray one as green ‘<b style='mso-bidi-font-weight:
1359normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1360minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>+</span></b>’
1361marks and the neutron one as a blue curve.</p>
1362
1363<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1364 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1365 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1366 <v:stroke joinstyle="miter"/>
1367 <v:formulas>
1368  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1369  <v:f eqn="sum @0 1 0"/>
1370  <v:f eqn="sum 0 0 @1"/>
1371  <v:f eqn="prod @2 1 2"/>
1372  <v:f eqn="prod @3 21600 pixelWidth"/>
1373  <v:f eqn="prod @3 21600 pixelHeight"/>
1374  <v:f eqn="sum @0 0 1"/>
1375  <v:f eqn="prod @6 1 2"/>
1376  <v:f eqn="prod @7 21600 pixelWidth"/>
1377  <v:f eqn="sum @8 21600 0"/>
1378  <v:f eqn="prod @7 21600 pixelHeight"/>
1379  <v:f eqn="sum @10 21600 0"/>
1380 </v:formulas>
1381 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1382 <o:lock v:ext="edit" aspectratio="t"/>
1383</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_i1039" type="#_x0000_t75"
1384 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
1385 <v:imagedata src="Combined%20refinement_files/image001.png" o:title=""/>
1386</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1387src="Combined%20refinement_files/image001.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1388
1389<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1390the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
1391normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1392minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
1393the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
1394as the x-axis putting both data sets on the same scale for easier comparison.</p>
1395
1396<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1397 id="Picture_x0020_1" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
1398 height:450pt;visibility:visible;mso-wrap-style:square'>
1399 <v:imagedata src="Combined%20refinement_files/image002.png" o:title=""/>
1400</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1401src="Combined%20refinement_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1402
1403<p class=MsoNormal>Now two sets of vertical dashed lines show the limits for
1404each one. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
1405"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1406minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> now
1407has two sets of <b style='mso-bidi-font-weight:normal'><span style='font-family:
1408"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1409minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b> entries; they can
1410be distinguished by their different data set names. I’ve expanded the window so
1411the entire data tree is shown here.</p>
1412
1413<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1414 id="Picture_x0020_3" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:288.75pt;
1415 height:415.5pt;visibility:visible;mso-wrap-style:square'>
1416 <v:imagedata src="Combined%20refinement_files/image003.png" o:title=""/>
1417</v:shape><![endif]--><![if !vml]><img border=0 width=385 height=554
1418src="Combined%20refinement_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1419
1420<h2><span class=GramE>Step 2.</span> Enter the phase information for PbSO<sub>4</sub></h2>
1421
1422<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1423structure as BaSO<sub>4</sub>; we will start with the crystallographic
1424information given in <span class=SpellE>Wycoff</span> (“Crystal Structures <span
1425class=SpellE>Vol</span> 3, p 46). The space group is <b style='mso-bidi-font-weight:
1426normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1427minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
1428n m a</span></b> (don’t forget the spaces between the axial fields) with a = <b
1429style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1431minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
1432style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1433mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
1434and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1435mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1436minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
1437are</p>
1438
1439<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1440 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1441 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1442 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1443  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1444  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1445  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1446  </td>
1447  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1448  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1449  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1450  <p class=MsoNormal align=center style='text-align:center'>X</p>
1451  </td>
1452  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1453  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1454  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1455  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1456  </td>
1457  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1458  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1459  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1460  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1461  </td>
1462 </tr>
1463 <tr style='mso-yfti-irow:1;height:14.25pt'>
1464  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1465  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1466  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1467  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1468  </td>
1469  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1470  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1471  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1472  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1473  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1474  </td>
1475  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1476  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1477  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1478  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1479  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1480  </td>
1481  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1482  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1483  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1484  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1485  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1486  </td>
1487 </tr>
1488 <tr style='mso-yfti-irow:2;height:14.25pt'>
1489  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1490  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1491  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1492  <p class=MsoNormal align=center style='text-align:center'>S</p>
1493  </td>
1494  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1495  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1496  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1497  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1498  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1499  </td>
1500  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1501  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1502  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1503  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1504  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1505  </td>
1506  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1507  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1508  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1509  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1510  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1511  </td>
1512 </tr>
1513 <tr style='mso-yfti-irow:3;height:14.25pt'>
1514  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1515  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1516  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1517  <p class=MsoNormal align=center style='text-align:center'>O</p>
1518  </td>
1519  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1520  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1521  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1522  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1523  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1524  </td>
1525  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1526  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1527  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1528  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1529  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1530  </td>
1531  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1532  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1533  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1534  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1535  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1536  </td>
1537 </tr>
1538 <tr style='mso-yfti-irow:4;height:14.25pt'>
1539  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1540  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1541  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1542  <p class=MsoNormal align=center style='text-align:center'>O</p>
1543  </td>
1544  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1545  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1546  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1547  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1548  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1549  </td>
1550  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1551  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1552  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1553  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1554  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1555  </td>
1556  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1557  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1558  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1559  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1560  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1561  </td>
1562 </tr>
1563 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1564  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1565  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1566  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1567  <p class=MsoNormal align=center style='text-align:center'>O</p>
1568  </td>
1569  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1570  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1571  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1572  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1573  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1574  </td>
1575  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1576  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1577  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1578  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1579  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1580  </td>
1581  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1582  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1583  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1584  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1585  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1586  </td>
1587 </tr>
1588</table>
1589
1590<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
1591style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1592mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add
1593phase</span></b> in the <b style='mso-bidi-font-weight:normal'><span
1594style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1595mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1596tree</span></b> menu, use <b style='mso-bidi-font-weight:normal'><span
1597style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1598mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
1599for the phase name and then fill in the space group and lattice parameters in
1600the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1601mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1602minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
1603style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1604mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1605for PbSO4</span></b> window. When done, you should have</p>
1606
1607<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1608 id="Picture_x0020_4" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:486pt;
1609 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1610 <v:imagedata src="Combined%20refinement_files/image004.png" o:title=""/>
1611</v:shape><![endif]--><![if !vml]><img border=0 width=648 height=286
1612src="Combined%20refinement_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1613
1614<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
1615style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1616mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1617tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1618"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1619minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append</span></b> atom 5
1620times to fill in sufficient blank atoms for this structure. Then fill in the
1621atom <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1622mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1623minor-latin'>Type</span></b> and <b style='mso-bidi-font-weight:normal'><span
1624style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1625mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xyz</span></b>
1626positions. When done, you should have</p>
1627
1628<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1629style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1630 o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;height:225pt;
1631 visibility:visible;mso-wrap-style:square'>
1632 <v:imagedata src="Combined%20refinement_files/image005.png" o:title=""/>
1633</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
1634src="Combined%20refinement_files/image005.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1635
1636<h2><span class=GramE>Step 3.</span> Add data to the phase</h2>
1637
1638<p class=MsoNormal>Next you have to select the powder patterns to be used for
1639the PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
1640normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1641minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1642tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1643"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1644minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1645window. Then select the <b style='mso-bidi-font-weight:normal'><span
1646style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1647mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Add
1648powder data</span></b> menu item; select <b style='mso-bidi-font-weight:normal'><span
1649style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1650mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>All PWDR</span></b>
1651to include both patterns and press <b style='mso-bidi-font-weight:normal'><span
1652style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1654The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1656minor-latin'>Phase data for PBSO4</span></b> window will list both patterns </p>
1657
1658<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1659 id="Picture_x0020_6" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:282.75pt;
1660 height:202.5pt;visibility:visible;mso-wrap-style:square'>
1661 <v:imagedata src="Combined%20refinement_files/image006.png" o:title=""/>
1662</v:shape><![endif]--><![if !vml]><img border=0 width=377 height=270
1663src="Combined%20refinement_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1664
1665<h2><span class=GramE>Step 4.</span> 1<sup>st</sup> Rietveld refinement</h2>
1666
1667<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
1668ask for a project file name. We assume NXPbSO4.gpx is used (don’t put in the
1669extension). The refinement will finish with Rwp~26% for the neutron data and
1670Rwp~39% for the X-ray pattern. Now look closely at the fit. The plot should be
1671in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
1672normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1673minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
1674<span class=GramE>and ‘<b style='mso-bidi-font-weight:normal'><span
1675style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1676mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>s</span></b>’</span>
1677options on the plot to get there). Although the fit is poor, the calculated
1678peaks appear to be close to the right positions in the x-ray pattern</p>
1679
1680<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1681 id="Picture_x0020_9" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
1682 height:450pt;visibility:visible;mso-wrap-style:square'>
1683 <v:imagedata src="Combined%20refinement_files/image007.png" o:title=""/>
1684</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1685src="Combined%20refinement_files/image007.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1686
1687<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the
1688neutron pattern.</p>
1689
1690<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1691 id="Picture_x0020_8" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
1692 height:450pt;visibility:visible;mso-wrap-style:square'>
1693 <v:imagedata src="Combined%20refinement_files/image008.png" o:title=""/>
1694</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1695src="Combined%20refinement_files/image008.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1696
1697<p class=MsoNormal>This is the result of thermal expansion of PbSO4 and the
1698lower temperature used for the neutron data collection.</p>
1699
1700<h2><span class=GramE>Step 5.</span> Select some parameters and 2<sup>nd</sup>
1701Rietveld refinement</h2>
1702
1703<p class=MsoNormal>To improve the refinement you should first select the <b
1704style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1705mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1706minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
1707normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1708minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
1709tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1710"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1711minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1712window and then select <b style='mso-bidi-font-weight:normal'><span
1713style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1714mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
1715in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1716mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1717minor-latin'>GSAS-II data tree</span></b> window. The neutron <span
1718class=SpellE>Rwp</span> will improve (~25%) but the x-ray <span class=SpellE>Rwp</span>
1719will be a bit worse (~41%) as the least squares seeks a global minimum.</p>
1720
1721<h2><span class=GramE>Step 6.</span> Allow for thermal expansion and 3<sup>rd</sup>
1722Rietveld refinement</h2>
1723
1724<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
1725“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
1726style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1727mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1728tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1729"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1730minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1731window. Check the <b style='mso-bidi-font-weight:normal'><span
1732style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1733mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show</span></b>
1734button for the neutron data. I’ve expanded the window slightly to see
1735everything</p>
1736
1737<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1738 id="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;height:372pt;
1739 visibility:visible;mso-wrap-style:square'>
1740 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
1741</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=496
1742src="Combined%20refinement_files/image009.png" v:shapes="_x0000_i1031"><![endif]></span></p>
1743
1744<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
1745normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1746minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
1747<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1748mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1749minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
1750style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1751mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
1752under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1754minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
1755another Rietveld refinement. There is immediate improvement for both data sets;
1756the neutron Rwp~11% and the x-ray Rwp~31%. Moreover, the peaks are in the right
1757places for both data sets, although the shapes aren’t right. We will deal with
1758them next.</p>
1759
1760<h2><span class=GramE>Step 7.</span> Crystallite size and <span class=SpellE>mustrain</span>
1761selection and 4<sup>th</sup> Rietveld refinement</h2>
1762
1763<p class=MsoNormal>The peak shapes are affected by sample broadening; the
1764relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
1765style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1766mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1767tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1768mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1769minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
1770powder pattern. However, the neutron data is of much lower resolution than the
1771x-ray data and is thus less sensitive to sample broadening effects. Select <span
1772class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1773"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1774minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
1775style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1776mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1777minor-latin'>. <span class=GramE>size(</span></span></b><b style='mso-bidi-font-weight:
1778normal'><span style='font-family:Symbol;mso-bidi-font-family:Calibri;
1779mso-bidi-theme-font:minor-latin'>m</span></b><b style='mso-bidi-font-weight:
1780normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1781minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
1782and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1783style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1784mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
1785only for the x-ray data (2 parameters) and then do another Rietveld refinement.
1786The x-ray fit is significantly improved (Rwp~17%) while the neutron fit is
1787unchanged (Rwp~11%). Examine the two plots in detail; the neutron plot shows
1788mostly differences in peak intensity and the x-ray data shows differences in
1789peak positions.</p>
1790
1791<h2><span class=GramE>Step 8.</span> Structure and x-ray sample displacement
1792and 5<sup>th</sup> Rietveld refinement</h2>
1793
1794<p class=MsoNormal>The peak intensity differences in the neutron case are more
1795apparent than in the x-ray case because all atoms contribute about equally to
1796the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
1797the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
1798diffractometer is almost never properly located tangent to the focusing circle.
1799So we’ll refine these things next.</p>
1800
1801<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1802style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1803style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1804the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1805mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1806minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> item in the <b style='mso-bidi-font-weight:
1807normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1808minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1809data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
1810style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1812Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
1813style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1814mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1815displacement</span></b> for refinement.</p>
1816
1817<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1818style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1819style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1820<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1821mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1822minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
1823normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1824minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1825data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1826style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1827mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1828tab. Double click the <b style='mso-bidi-font-weight:normal'><span
1829style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1830mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
1831column heading. Select <b style='mso-bidi-font-weight:normal'><span
1832style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1833mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
1834and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1835mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1836minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
1837normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1838minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
1839
1840<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
1841style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1842style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
1843the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=8.23%
1844for the neutron data and <span class=SpellE>Rwp</span>=12.26% for the x-ray
1845data.</p>
1846
1847<h2><span class=GramE>Step 9.</span> Instrument parameters <span
1848class=Heading2Char><span style='font-weight:normal'>a</span></span>nd 6<sup>th</sup>
1849Rietveld refinement</h2>
1850
1851<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
1852style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1853mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1854minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
1855style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1856mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
1857and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1859minor-latin'>W</span></b> Gaussian profile parameters for both data sets and
1860the neutron <b style='mso-bidi-font-weight:normal'><span style='font-family:
1861"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1862minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b> point. These are
1863found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
1864normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1865minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
1866entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1867"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1868minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
1869Don’t refine the x-ray <b style='mso-bidi-font-weight:normal'><span
1870style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
1871mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
1872that isn’t usually the problem if the instrument is reasonably well cared for
1873(zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
1874"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
1875mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
1876Symbol'>°</span></span> or better). Additional changes to consider are to move
1877the lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
1878peak, set the upper limit to the gap just below the end of the neutron pattern.
1879With this the final <span class=SpellE>Rwp</span>=5.55% for the neutron data
1880and <span class=SpellE>Rwp</span>=11.26% for the x-ray data. The x-ray plot is</p>
1881
1882<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1883 id="Picture_x0020_10" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
1884 height:450pt;visibility:visible;mso-wrap-style:square'>
1885 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
1886</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1887src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1888
1889<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
1890normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
1891minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
1892<span class=GramE>button</span> and repositioned the reflection tick marks;
1893they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
1894
1895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1896 id="_x0000_i1029" type="#_x0000_t75" style='width:525pt;height:450pt;
1897 visibility:visible;mso-wrap-style:square'>
1898 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
1899</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1900src="Combined%20refinement_files/image011.png" v:shapes="_x0000_i1029"><![endif]></span></p>
1901
1902<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
1903The console contains the complete refinement results (some lines have been
1904trimmed).</p>
1905
1906<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
1907results:<br>
1908-----------------------------------------------------------------------------------------------------<br>
1909Number of function calls: 12<span style='mso-spacerun:yes'>  </span>Number of
1910observations:<span style='mso-spacerun:yes'>  </span>8546<span
1911style='mso-spacerun:yes'>  </span>Number of parameters:<span
1912style='mso-spacerun:yes'>  </span>40<br>
1913Refinement time =<span style='mso-spacerun:yes'>   </span>13.272s,<span
1914style='mso-spacerun:yes'>    </span>3.318s/cycle, for 4 cycles<br>
1915<span class=SpellE>wRp</span> =<span style='mso-spacerun:yes'>    </span>7.36%,
1916chi**2 =<span style='mso-spacerun:yes'>      </span>54212.2, reduced chi**2
1917=<span style='mso-spacerun:yes'>   </span>6.37<br>
1918<br>
1919Phases:<br>
1920Result for phase:<span style='mso-spacerun:yes'>  </span>PbSO4<br>
1921Reciprocal metric tensor:<br>
1922<span style='mso-spacerun:yes'> </span>names :<span
1923style='mso-spacerun:yes'>            </span>A11<span
1924style='mso-spacerun:yes'>            </span>A22<span
1925style='mso-spacerun:yes'>            </span>A33<span
1926style='mso-spacerun:yes'>            </span>A12<span
1927style='mso-spacerun:yes'>            </span>A13<span
1928style='mso-spacerun:yes'>      </span><span
1929style='mso-spacerun:yes'>      </span>A23<br>
1930<span style='mso-spacerun:yes'> </span>values:<span
1931style='mso-spacerun:yes'>    </span>0.013899931<span
1932style='mso-spacerun:yes'>    </span>0.034297294<span
1933style='mso-spacerun:yes'>    </span>0.020635291<span
1934style='mso-spacerun:yes'>    </span>0.000000000<span
1935style='mso-spacerun:yes'>    </span>0.000000000<span
1936style='mso-spacerun:yes'>    </span>0.000000000<br>
1937<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1938style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1939</span>0.000000382<span style='mso-spacerun:yes'>    </span>0.000000955<span
1940style='mso-spacerun:yes'>    </span>0.000000578<br>
1941New unit cell:<br>
1942<span style='mso-spacerun:yes'> </span>names :<span
1943style='mso-spacerun:yes'>           </span>a<span
1944style='mso-spacerun:yes'>           </span>b<span
1945style='mso-spacerun:yes'>           </span>c<span
1946style='mso-spacerun:yes'>       </span>alpha<span
1947style='mso-spacerun:yes'>        </span>beta<span
1948style='mso-spacerun:yes'>       </span>gamma<span
1949style='mso-spacerun:yes'>      </span>Volume<br>
1950<span style='mso-spacerun:yes'> </span>values:<span
1951style='mso-spacerun:yes'>    </span>8.481910<span style='mso-spacerun:yes'>   
1952</span>5.399705<span style='mso-spacerun:yes'>    </span>6.961370<span
1953style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
1954</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
1955style='mso-spacerun:yes'>     </span>318.829<br>
1956<span style='mso-spacerun:yes'> </span><span class=SpellE>esds</span><span
1957style='mso-spacerun:yes'>  </span>:<span style='mso-spacerun:yes'>   
1958</span>0.000117<span style='mso-spacerun:yes'>    </span>0.000075<span
1959style='mso-spacerun:yes'>    </span>0.000097<span
1960style='mso-spacerun:yes'>                                          
1961</span>0.008<br>
1962<br>
1963Atoms:<br>
1964<span style='mso-spacerun:yes'>  </span>name<span
1965style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
1966</span>y<span style='mso-spacerun:yes'>         </span>z<span
1967style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
1968style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
1969style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
1970</span>U22<span style='mso-spacerun:yes'>     </span>U33<span
1971style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
1972</span>U13<span style='mso-spacerun:yes'>     </span>U23<br>
1973-------------------------------------------------------------------------------------------------------<br>
1974<span style='mso-spacerun:yes'> </span><span class=SpellE>Pb</span>(1)<span
1975style='mso-spacerun:yes'>     </span><span class=SpellE>Pb</span>:<br>
1976values:<span style='mso-spacerun:yes'>   </span>0.18745<span
1977style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1978</span>0.16713<span style='mso-spacerun:yes'>   </span>1.000 0.01857<br>
1979sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1980</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
1981style='mso-spacerun:yes'>         </span>0.00023<br>
1982<span style='mso-spacerun:yes'>  </span>S(2)<span
1983style='mso-spacerun:yes'>      </span>S:<br>
1984values:<span style='mso-spacerun:yes'>   </span>0.06448<span
1985style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1986</span>0.68365<span style='mso-spacerun:yes'>   </span>1.000 0.00651<br>
1987sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1988</span>0.00031<span style='mso-spacerun:yes'>             </span>0.00042<span
1989style='mso-spacerun:yes'>         </span>0.00061<br>
1990<span style='mso-spacerun:yes'>  </span>O(3)<span
1991style='mso-spacerun:yes'>      </span>O:<br>
1992values:<span style='mso-spacerun:yes'>  </span>-0.09305<span
1993style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
1994</span>0.59559<span style='mso-spacerun:yes'>   </span>1.000 0.02160<br>
1995sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
1996</span>0.00023<span style='mso-spacerun:yes'>             </span>0.00025<span
1997style='mso-spacerun:yes'>    </span><span
1998style='mso-spacerun:yes'>     </span>0.00052<br>
1999<span style='mso-spacerun:yes'>  </span>O(4)<span
2000style='mso-spacerun:yes'>      </span>O:<br>
2001values:<span style='mso-spacerun:yes'>   </span>0.19403<span
2002style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
2003</span>0.54251<span style='mso-spacerun:yes'>   </span>1.000 0.01468<br>
2004sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2005</span>0.00022<span style='mso-spacerun:yes'>             </span>0.00029<span
2006style='mso-spacerun:yes'>         </span>0.00048<br>
2007<span style='mso-spacerun:yes'>  </span>O(5)<span
2008style='mso-spacerun:yes'>      </span>O:<br>
2009values:<span style='mso-spacerun:yes'>   </span>0.08069<span
2010style='mso-spacerun:yes'>   </span>0.02720<span style='mso-spacerun:yes'>  
2011</span>0.80909<span style='mso-spacerun:yes'>   </span>1.000 0.01418<br>
2012sig<span style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2013</span>0.00014<span style='mso-spacerun:yes'>   </span>0.00020<span
2014style='mso-spacerun:yes'>   </span>0.00018<span
2015style='mso-spacerun:yes'>         </span>0.00033<br>
2016<br>
2017Phase:<span style='mso-spacerun:yes'>  </span>PbSO4<span
2018style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
2019</span>PWDR PBSO4.CWN: BANK1<br>
2020--------------------------------------------------------------------------------------------------------<br>
2021Final refinement RF, RF^2 = 4.08%, 6.29% on 198 reflections<br>
2022<br>
2023Hydrostatic/elastic strain:<br>
2024name<span style='mso-spacerun:yes'>  </span>:<span
2025style='mso-spacerun:yes'>         </span>D11<span
2026style='mso-spacerun:yes'>         </span>D22<span
2027style='mso-spacerun:yes'>         </span>D33<br>
2028value : -0.00309215 -0.00804206 -0.00468287<br>
2029sig<span style='mso-spacerun:yes'>   </span>: 3.11453e-05 7.85973e-05
20304.95176e-05<br>
2031<br>
2032Phase:<span style='mso-spacerun:yes'>  </span>PbSO4<span
2033style='mso-spacerun:yes'>  </span>in histogram:<span style='mso-spacerun:yes'> 
2034</span>PWDR PBSO4.XRA: BANK1<br>
2035---------------------------------------------------------------------------------------------------------<br>
2036Final refinement RF, RF^2 = 100.00%, 100.00% on 384 reflections<br>
2037<br>
2038Size model:<span style='mso-spacerun:yes'>     </span>isotropic
2039equatorial:<span style='mso-spacerun:yes'>       </span>0.199, sig:<span
2040style='mso-spacerun:yes'>   </span>0.197 LG mix <span class=SpellE>coeff</span>.:<span
2041style='mso-spacerun:yes'>      </span>1.0000<br>
2042<br>
2043<span class=SpellE>Mustrain</span> model: isotropic equatorial:<span
2044style='mso-spacerun:yes'>      </span>1621.8, sig:<span
2045style='mso-spacerun:yes'>     </span>90.0 LG mix <span class=SpellE>coeff</span>.:<span
2046style='mso-spacerun:yes'>      </span>1.0000<br>
2047<br>
2048Histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN: BANK1<span
2049style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
2050</span>0<br>
2051---------------------------------------------------------------------------------------------------------<br>
2052Final refinement <span class=SpellE>wRp</span> = 5.55% on 2723 observations in
2053this histogram<br>
2054Instrument type:<span style='mso-spacerun:yes'>  </span>Debye-Scherrer<br>
2055<br>
2056Sample Parameters:<br>
2057names :<span style='mso-spacerun:yes'>         </span>Scale<span
2058style='mso-spacerun:yes'>    </span>Absorption<span
2059style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2060style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><br>
2061values:<span style='mso-spacerun:yes'>     </span>8555.3713<span
2062style='mso-spacerun:yes'>        </span>0.0000<span
2063style='mso-spacerun:yes'>        </span>0.0000<span
2064style='mso-spacerun:yes'>        </span>0.0000<br>
2065sig<span style='mso-spacerun:yes'>   </span>:<span
2066style='mso-spacerun:yes'>       </span>32.0092<br>
2067<br>
2068Instrument Parameters:<br>
2069names :<span style='mso-spacerun:yes'>         </span>Lam<span
2070style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
2071</span><span class=SpellE>Polariz</span>.<span
2072style='mso-spacerun:yes'>           </span>U<span
2073style='mso-spacerun:yes'>           </span>V<span
2074style='mso-spacerun:yes'>           </span>W<span
2075style='mso-spacerun:yes'>           </span>X<span
2076style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'> 
2077</span><br>
2078value :<span style='mso-spacerun:yes'>    </span>1.909000<span
2079style='mso-spacerun:yes'>   </span>-0.128689<span style='mso-spacerun:yes'>   
2080</span>0.000000<span style='mso-spacerun:yes'>  </span>279.279204
2081-763.938553<span style='mso-spacerun:yes'>  </span>750.528985<span
2082style='mso-spacerun:yes'>    </span>0.001000<span style='mso-spacerun:yes'>   
2083</span>0.001000<span style='mso-spacerun:yes'>  </span><br>
2084sig<span style='mso-spacerun:yes'>   </span>:<span
2085style='mso-spacerun:yes'>                </span>0.001134<span
2086style='mso-spacerun:yes'>                </span>7.041652<span
2087style='mso-spacerun:yes'>   </span>15.355314<span style='mso-spacerun:yes'>   
2088</span>7.638548<br>
2089<br>
2090Background function:<span style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><br>
2091value :<span style='mso-spacerun:yes'>      </span>190.9<span
2092style='mso-spacerun:yes'>    </span>0.7465 -0.002595<br>
2093sig<span style='mso-spacerun:yes'>   </span>:<span
2094style='mso-spacerun:yes'>      </span>1.147<span style='mso-spacerun:yes'>  
2095</span>0.03841 0.0002927<br>
2096<br>
2097Histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA: BANK1<span
2098style='mso-spacerun:yes'>  </span>histogram Id:<span style='mso-spacerun:yes'> 
2099</span>1<br>
2100---------------------------------------------------------------------------------------------------------<br>
2101Final refinement <span class=SpellE>wRp</span> = 11.26% on 5823 observations in
2102this histogram<br>
2103Instrument type:<span style='mso-spacerun:yes'>  </span>Bragg-Brentano<br>
2104<br>
2105Sample Parameters:<br>
2106names :<span style='mso-spacerun:yes'>         </span>Scale<span
2107style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2108</span>Transparency<br>
2109values:<span style='mso-spacerun:yes'>        </span>9.8653<span
2110style='mso-spacerun:yes'>       </span>33.1555<span
2111style='mso-spacerun:yes'>        </span>0.0000<br>
2112sig<span style='mso-spacerun:yes'>   </span>:<span
2113style='mso-spacerun:yes'>        </span>0.0332<span
2114style='mso-spacerun:yes'>        </span>0.7352<br>
2115<br>
2116Instrument Parameters:<br>
2117names :<span style='mso-spacerun:yes'>        </span>Lam1<span
2118style='mso-spacerun:yes'>        </span>Lam2<span
2119style='mso-spacerun:yes'>        </span>Zero I(L2)/I(L1)<span
2120style='mso-spacerun:yes'>    </span><span class=SpellE>Polariz</span>.<span
2121style='mso-spacerun:yes'>           </span>U<span
2122style='mso-spacerun:yes'>           </span>V<span
2123style='mso-spacerun:yes'>           </span>W<span style='mso-spacerun:yes'>  
2124</span><br>
2125<span class=GramE>value :</span><span style='mso-spacerun:yes'>   
2126</span>1.540500<span style='mso-spacerun:yes'>    </span>1.544300<span
2127style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
2128</span>0.500000<span style='mso-spacerun:yes'>    </span>0.700000<span
2129style='mso-spacerun:yes'>   </span>-2.297447<span style='mso-spacerun:yes'>  
2130</span>-5.838506<span style='mso-spacerun:yes'>    </span>7.992602<span
2131style='mso-spacerun:yes'>   </span><br>
2132sig<span style='mso-spacerun:yes'>   </span>:<span
2133style='mso-spacerun:yes'>                                                               
2134</span>0.625559<span style='mso-spacerun:yes'>    </span>1.704050<span
2135style='mso-spacerun:yes'>    </span>0.647490<br>
2136<br>
2137Background function:<span style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><br>
2138value :<span style='mso-spacerun:yes'>      </span>103.9<span
2139style='mso-spacerun:yes'>   </span>-0.6181<span style='mso-spacerun:yes'>  
2140</span>0.01061<br>
2141sig<span style='mso-spacerun:yes'>   </span>:<span
2142style='mso-spacerun:yes'>      </span>1.381<span style='mso-spacerun:yes'>  
2143</span>0.04817 0.0003236<br>
2144<br>
2145----------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
2146
2147<h2><span class=GramE>Step 10.</span> Fourier calculations and display</h2>
2148
2149<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2150final processing steps is to extract a set of structure factors for each phase
2151in each powder pattern used in the calculation. These can be found in
2152Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
2153one for the x-ray data is</p>
2154
2155<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2156 id="Picture_x0020_12" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:492.75pt;
2157 height:262.5pt;visibility:visible;mso-wrap-style:square'>
2158 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
2159</v:shape><![endif]--><![if !vml]><img border=0 width=657 height=350
2160src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
2161
2162<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2163are given. With the values of the structure factors and their phases we can now
2164construct density maps for both neutrons and x-rays.</p>
2165
2166<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2167style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2168style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2169<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2171minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
2172normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2173minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2174data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
2175style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2176mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
2177controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
2178normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2179minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
2180for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2182minor-latin'>Map type</span></b>.</p>
2183
2184<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2185style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2186style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2187<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2188mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2189minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2190normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2191minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2192set</span></b>.</p>
2193
2194<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2195style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2196style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2197<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2198mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2199minor-latin'>Resolution</span></b> to <b style='mso-bidi-font-weight:normal'><span
2200style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2201mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.5</span></b>.
2202This will mean that the map points will be 0.5A apart along all three axial
2203directions.</p>
2204
2205<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2206style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2207style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2208<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2209mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2210minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
2211normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2212minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2213menu. A map will immediately be calculated via fast Fourier transform
2214techniques. If the project is saved, this map will be included in the project
2215file. The console gives a few lines of output:</p>
2216
2217<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2218
2219<p class=MsoListParagraphCxSpMiddle><span style='font-size:8.0pt;font-family:
2220"Courier New"'>Fourier map time: 0.0500 no. elements: 25920<br>
2221Fobs computed: <span class=SpellE>rhomax</span> = 3.239 <span class=SpellE>rhomin</span>
2222= -0.474 sigma = 0.295 <o:p></o:p></span></p>
2223
2224<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
2225
2226<p class=MsoListParagraphCxSpMiddle><span class=GramE>and</span> the plot shows
2227the structure (4 atoms) and a blue dot which is the highest density point in
2228the map. <b style='mso-bidi-font-weight:normal'>NB</b>: it might be hidden
2229underneath at atom.</p>
2230
2231<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2232style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2233style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2234<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2235mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2236minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
2237normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2238minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2239data for PbSO4</span></b> window. Note the additional controls that have
2240appeared</p>
2241
2242<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2243 id="Picture_x0020_13" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:274.5pt;
2244 height:296.25pt;visibility:visible;mso-wrap-style:square'>
2245 <v:imagedata src="Combined%20refinement_files/image013.png" o:title=""/>
2246</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=395
2247src="Combined%20refinement_files/image013.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2248
2249<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
2250rotate the drawing around (hold down left mouse button or the mouse wheel) to
2251see the neutron scattering density. It helps to reduce the van der Waals scale
2252to see the density underneath the atoms. You can also slide the structure (hold
2253down right mouse button) to put it where the density is drawn and turning the
2254mouse wheel controls the camera distance (e.g. zoom).</p>
2255
2256<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2257 id="Picture_x0020_14" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:465pt;
2258 height:400.5pt;visibility:visible;mso-wrap-style:square'>
2259 <v:imagedata src="Combined%20refinement_files/image014.png" o:title=""
2260  croptop="560f" cropbottom="13974f" cropleft="15544f" cropright="16699f"/>
2261</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=534
2262src="Combined%20refinement_files/image015.jpg" v:shapes="Picture_x0020_14"><![endif]></span></p>
2263
2264<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2265really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2266&amp; lowest for the S atom; these are in proportion to their neutron
2267scattering lengths.</p>
2268
2269<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2270style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2271style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2272let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
2273normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2274minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2275tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2276mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2277minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
2278style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2279mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2280minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2281normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2282minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2283set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
2284style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2285mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
2286map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
2287style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
2288mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2289menu. A map will be immediately calculated; this will replace the neutron map
2290with the newly made x-ray map. If the project is saved then this map will be in
2291the project. The plot will be redrawn showing the atoms and a small blue dot.</p>
2292
2293<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2294style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
2295style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
2296select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
2297mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2298minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
2299normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
2300minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
2301level</span></b> and move the drawing around to your liking.</p>
2302
2303<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2304 id="Picture_x0020_15" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:465pt;
2305 height:399pt;visibility:visible;mso-wrap-style:square'>
2306 <v:imagedata src="Combined%20refinement_files/image016.png" o:title=""
2307  croptop="1495f" cropbottom="13226f" cropleft="8087f" cropright="24156f"/>
2308</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=532
2309src="Combined%20refinement_files/image017.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
2310
2311<p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
2312atoms can be seen in the density map, the S atoms are barely visible at the
2313lowest contour level setting and the O atoms are invisible. This is also
2314expected based on the relative x-ray scattering power of these atoms; <span
2315class=SpellE>Pb</span> with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span>
2316S (16 e<sup>-</sup>) and O (8 e<sup>-</sup>).</p>
2317
2318<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
2319
2320</div>
2321
2322</body>
2323
2324</html>
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