source: Tutorials/CWCombined/Combined refinement.htm @ 3534

Last change on this file since 3534 was 3050, checked in by vondreele, 8 years ago

update to 2 frame version
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414  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
415  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
416  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
417  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
418  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
419  <w:LsdException Locked="false" Priority="34" QFormat="true"
420   Name="List Paragraph"/>
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422  <w:LsdException Locked="false" Priority="30" QFormat="true"
423   Name="Intense Quote"/>
424  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
426  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
427  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
428  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
429  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
430  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
431  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
432  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
433  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
434  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
435  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
442  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
443  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
444  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
445  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
446  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
447  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
448  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
449  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
456  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
457  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
458  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
459  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
460  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
461  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
462  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
463  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
470  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
471  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
472  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
473  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
474  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
475  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
476  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
477  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
484  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
485  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
486  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
487  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
488  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
489  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
490  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
491  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
498  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
499  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
500  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
501  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
502  <w:LsdException Locked="false" Priority="19" QFormat="true"
503   Name="Subtle Emphasis"/>
504  <w:LsdException Locked="false" Priority="21" QFormat="true"
505   Name="Intense Emphasis"/>
506  <w:LsdException Locked="false" Priority="31" QFormat="true"
507   Name="Subtle Reference"/>
508  <w:LsdException Locked="false" Priority="32" QFormat="true"
509   Name="Intense Reference"/>
510  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
511  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
512   UnhideWhenUsed="true" Name="Bibliography"/>
513  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
514   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
515  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
516  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
517  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
518  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
519  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
520  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
521  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
522  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
523  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
524  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
525  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
526  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
527  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
528  <w:LsdException Locked="false" Priority="46"
529   Name="Grid Table 1 Light Accent 1"/>
530  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
531  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
532  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
533  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
534  <w:LsdException Locked="false" Priority="51"
535   Name="Grid Table 6 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="52"
537   Name="Grid Table 7 Colorful Accent 1"/>
538  <w:LsdException Locked="false" Priority="46"
539   Name="Grid Table 1 Light Accent 2"/>
540  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
541  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
542  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
543  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
544  <w:LsdException Locked="false" Priority="51"
545   Name="Grid Table 6 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="52"
547   Name="Grid Table 7 Colorful Accent 2"/>
548  <w:LsdException Locked="false" Priority="46"
549   Name="Grid Table 1 Light Accent 3"/>
550  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
551  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
552  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
553  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
554  <w:LsdException Locked="false" Priority="51"
555   Name="Grid Table 6 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="52"
557   Name="Grid Table 7 Colorful Accent 3"/>
558  <w:LsdException Locked="false" Priority="46"
559   Name="Grid Table 1 Light Accent 4"/>
560  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
561  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
562  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
563  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
564  <w:LsdException Locked="false" Priority="51"
565   Name="Grid Table 6 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="52"
567   Name="Grid Table 7 Colorful Accent 4"/>
568  <w:LsdException Locked="false" Priority="46"
569   Name="Grid Table 1 Light Accent 5"/>
570  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
571  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
572  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
573  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
574  <w:LsdException Locked="false" Priority="51"
575   Name="Grid Table 6 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="52"
577   Name="Grid Table 7 Colorful Accent 5"/>
578  <w:LsdException Locked="false" Priority="46"
579   Name="Grid Table 1 Light Accent 6"/>
580  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
581  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
582  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
583  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
584  <w:LsdException Locked="false" Priority="51"
585   Name="Grid Table 6 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="52"
587   Name="Grid Table 7 Colorful Accent 6"/>
588  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
589  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
590  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
591  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
592  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
593  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
594  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
595  <w:LsdException Locked="false" Priority="46"
596   Name="List Table 1 Light Accent 1"/>
597  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
598  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
599  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
600  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
601  <w:LsdException Locked="false" Priority="51"
602   Name="List Table 6 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="52"
604   Name="List Table 7 Colorful Accent 1"/>
605  <w:LsdException Locked="false" Priority="46"
606   Name="List Table 1 Light Accent 2"/>
607  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
608  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
609  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
610  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
611  <w:LsdException Locked="false" Priority="51"
612   Name="List Table 6 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="52"
614   Name="List Table 7 Colorful Accent 2"/>
615  <w:LsdException Locked="false" Priority="46"
616   Name="List Table 1 Light Accent 3"/>
617  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
618  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
619  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
620  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
621  <w:LsdException Locked="false" Priority="51"
622   Name="List Table 6 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="52"
624   Name="List Table 7 Colorful Accent 3"/>
625  <w:LsdException Locked="false" Priority="46"
626   Name="List Table 1 Light Accent 4"/>
627  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
628  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
629  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
630  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
631  <w:LsdException Locked="false" Priority="51"
632   Name="List Table 6 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="52"
634   Name="List Table 7 Colorful Accent 4"/>
635  <w:LsdException Locked="false" Priority="46"
636   Name="List Table 1 Light Accent 5"/>
637  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
638  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
639  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
640  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
641  <w:LsdException Locked="false" Priority="51"
642   Name="List Table 6 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="52"
644   Name="List Table 7 Colorful Accent 5"/>
645  <w:LsdException Locked="false" Priority="46"
646   Name="List Table 1 Light Accent 6"/>
647  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
648  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
649  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
650  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
651  <w:LsdException Locked="false" Priority="51"
652   Name="List Table 6 Colorful Accent 6"/>
653  <w:LsdException Locked="false" Priority="52"
654   Name="List Table 7 Colorful Accent 6"/>
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786        {mso-style-noshow:yes;
787        mso-style-priority:99;
788        color:blue;
789        text-decoration:underline;
790        text-underline:single;}
791a:visited, span.MsoHyperlinkFollowed
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:purple;
795        text-decoration:underline;
796        text-underline:single;}
797p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        mso-style-link:"Document Map Char";
801        margin:0in;
802        margin-bottom:.0001pt;
803        mso-pagination:widow-orphan;
804        font-size:8.0pt;
805        font-family:"Tahoma",sans-serif;
806        mso-fareast-font-family:"Times New Roman";
807        mso-fareast-theme-font:minor-fareast;}
808p
809        {mso-style-noshow:yes;
810        mso-style-priority:99;
811        mso-margin-top-alt:auto;
812        margin-right:0in;
813        mso-margin-bottom-alt:auto;
814        margin-left:0in;
815        mso-pagination:widow-orphan;
816        font-size:12.0pt;
817        font-family:"Times New Roman",serif;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:minor-fareast;}
820pre
821        {mso-style-noshow:yes;
822        mso-style-priority:99;
823        mso-style-link:"HTML Preformatted Char";
824        margin:0in;
825        margin-bottom:.0001pt;
826        mso-pagination:widow-orphan;
827        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;
828        font-size:10.0pt;
829        font-family:"Courier New";
830        mso-fareast-font-family:"Times New Roman";}
831p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
832        {mso-style-noshow:yes;
833        mso-style-priority:99;
834        mso-style-link:"Balloon Text Char";
835        margin:0in;
836        margin-bottom:.0001pt;
837        mso-pagination:widow-orphan;
838        font-size:8.0pt;
839        font-family:"Tahoma",sans-serif;
840        mso-fareast-font-family:"Times New Roman";
841        mso-fareast-theme-font:minor-fareast;}
842span.MsoPlaceholderText
843        {mso-style-noshow:yes;
844        mso-style-priority:99;
845        mso-style-unhide:no;
846        color:gray;}
847p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
848        {mso-style-noshow:yes;
849        mso-style-priority:1;
850        mso-style-unhide:no;
851        mso-style-qformat:yes;
852        mso-style-parent:"";
853        margin:0in;
854        margin-bottom:.0001pt;
855        mso-pagination:widow-orphan;
856        font-size:12.0pt;
857        font-family:"Times New Roman",serif;
858        mso-fareast-font-family:"Times New Roman";
859        mso-fareast-theme-font:minor-fareast;}
860p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
861        {mso-style-noshow:yes;
862        mso-style-priority:34;
863        mso-style-unhide:no;
864        mso-style-qformat:yes;
865        margin-top:0in;
866        margin-right:0in;
867        margin-bottom:0in;
868        margin-left:.5in;
869        margin-bottom:.0001pt;
870        mso-add-space:auto;
871        mso-pagination:widow-orphan;
872        font-size:12.0pt;
873        font-family:"Times New Roman",serif;
874        mso-fareast-font-family:"Times New Roman";
875        mso-fareast-theme-font:minor-fareast;}
876p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
877        {mso-style-noshow:yes;
878        mso-style-priority:34;
879        mso-style-unhide:no;
880        mso-style-qformat:yes;
881        mso-style-type:export-only;
882        margin-top:0in;
883        margin-right:0in;
884        margin-bottom:0in;
885        margin-left:.5in;
886        margin-bottom:.0001pt;
887        mso-add-space:auto;
888        mso-pagination:widow-orphan;
889        font-size:12.0pt;
890        font-family:"Times New Roman",serif;
891        mso-fareast-font-family:"Times New Roman";
892        mso-fareast-theme-font:minor-fareast;}
893p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
894        {mso-style-noshow:yes;
895        mso-style-priority:34;
896        mso-style-unhide:no;
897        mso-style-qformat:yes;
898        mso-style-type:export-only;
899        margin-top:0in;
900        margin-right:0in;
901        margin-bottom:0in;
902        margin-left:.5in;
903        margin-bottom:.0001pt;
904        mso-add-space:auto;
905        mso-pagination:widow-orphan;
906        font-size:12.0pt;
907        font-family:"Times New Roman",serif;
908        mso-fareast-font-family:"Times New Roman";
909        mso-fareast-theme-font:minor-fareast;}
910p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
911        {mso-style-noshow:yes;
912        mso-style-priority:34;
913        mso-style-unhide:no;
914        mso-style-qformat:yes;
915        mso-style-type:export-only;
916        margin-top:0in;
917        margin-right:0in;
918        margin-bottom:0in;
919        margin-left:.5in;
920        margin-bottom:.0001pt;
921        mso-add-space:auto;
922        mso-pagination:widow-orphan;
923        font-size:12.0pt;
924        font-family:"Times New Roman",serif;
925        mso-fareast-font-family:"Times New Roman";
926        mso-fareast-theme-font:minor-fareast;}
927span.MsoIntenseReference
928        {mso-style-priority:32;
929        mso-style-unhide:no;
930        mso-style-qformat:yes;
931        font-variant:small-caps;
932        color:#C0504D;
933        mso-themecolor:accent2;
934        letter-spacing:.25pt;
935        font-weight:bold;
936        text-decoration:underline;
937        text-underline:single;}
938span.Heading1Char
939        {mso-style-name:"Heading 1 Char";
940        mso-style-priority:9;
941        mso-style-unhide:no;
942        mso-style-locked:yes;
943        mso-style-link:"Heading 1";
944        mso-ansi-font-size:24.0pt;
945        mso-bidi-font-size:24.0pt;
946        font-family:"Times New Roman",serif;
947        mso-ascii-font-family:"Times New Roman";
948        mso-fareast-font-family:"Times New Roman";
949        mso-fareast-theme-font:minor-fareast;
950        mso-hansi-font-family:"Times New Roman";
951        mso-bidi-font-family:"Times New Roman";
952        mso-font-kerning:18.0pt;
953        font-weight:bold;}
954span.Heading2Char
955        {mso-style-name:"Heading 2 Char";
956        mso-style-priority:9;
957        mso-style-unhide:no;
958        mso-style-locked:yes;
959        mso-style-link:"Heading 2";
960        mso-ansi-font-size:18.0pt;
961        mso-bidi-font-size:18.0pt;
962        font-family:"Times New Roman",serif;
963        mso-ascii-font-family:"Times New Roman";
964        mso-fareast-font-family:"Times New Roman";
965        mso-fareast-theme-font:minor-fareast;
966        mso-hansi-font-family:"Times New Roman";
967        mso-bidi-font-family:"Times New Roman";
968        font-weight:bold;}
969span.Heading3Char
970        {mso-style-name:"Heading 3 Char";
971        mso-style-noshow:yes;
972        mso-style-priority:9;
973        mso-style-unhide:no;
974        mso-style-locked:yes;
975        mso-style-link:"Heading 3";
976        mso-ansi-font-size:13.5pt;
977        mso-bidi-font-size:13.5pt;
978        font-family:"Times New Roman",serif;
979        mso-ascii-font-family:"Times New Roman";
980        mso-fareast-font-family:"Times New Roman";
981        mso-fareast-theme-font:minor-fareast;
982        mso-hansi-font-family:"Times New Roman";
983        mso-bidi-font-family:"Times New Roman";
984        font-weight:bold;}
985span.Heading4Char
986        {mso-style-name:"Heading 4 Char";
987        mso-style-noshow:yes;
988        mso-style-priority:9;
989        mso-style-unhide:no;
990        mso-style-locked:yes;
991        mso-style-link:"Heading 4";
992        mso-ansi-font-size:13.0pt;
993        mso-bidi-font-size:13.0pt;
994        font-family:"Cambria",serif;
995        mso-ascii-font-family:Cambria;
996        mso-ascii-theme-font:major-latin;
997        mso-fareast-font-family:"Times New Roman";
998        mso-fareast-theme-font:major-fareast;
999        mso-hansi-font-family:Cambria;
1000        mso-hansi-theme-font:major-latin;
1001        mso-bidi-font-family:"Times New Roman";
1002        mso-bidi-theme-font:major-bidi;
1003        color:#4F81BD;
1004        mso-themecolor:accent1;
1005        font-weight:bold;
1006        font-style:italic;}
1007span.Heading5Char
1008        {mso-style-name:"Heading 5 Char";
1009        mso-style-noshow:yes;
1010        mso-style-priority:9;
1011        mso-style-unhide:no;
1012        mso-style-locked:yes;
1013        mso-style-link:"Heading 5";
1014        mso-ansi-font-size:12.0pt;
1015        mso-bidi-font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-ascii-font-family:"Times New Roman";
1018        mso-fareast-font-family:"Times New Roman";
1019        mso-fareast-theme-font:minor-fareast;
1020        mso-hansi-font-family:"Times New Roman";
1021        mso-bidi-font-family:"Times New Roman";
1022        color:#4F4FFF;
1023        font-weight:bold;}
1024span.HTMLPreformattedChar
1025        {mso-style-name:"HTML Preformatted Char";
1026        mso-style-noshow:yes;
1027        mso-style-priority:99;
1028        mso-style-unhide:no;
1029        mso-style-locked:yes;
1030        mso-style-link:"HTML Preformatted";
1031        mso-ansi-font-size:10.0pt;
1032        mso-bidi-font-size:10.0pt;
1033        font-family:"Courier New";
1034        mso-ascii-font-family:"Courier New";
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-hansi-font-family:"Courier New";
1037        mso-bidi-font-family:"Courier New";}
1038p.msonormal0, li.msonormal0, div.msonormal0
1039        {mso-style-name:msonormal;
1040        mso-style-noshow:yes;
1041        mso-style-priority:99;
1042        mso-style-unhide:no;
1043        mso-margin-top-alt:auto;
1044        margin-right:0in;
1045        mso-margin-bottom-alt:auto;
1046        margin-left:0in;
1047        mso-pagination:widow-orphan;
1048        font-size:12.0pt;
1049        font-family:"Times New Roman",serif;
1050        mso-fareast-font-family:"Times New Roman";
1051        mso-fareast-theme-font:minor-fareast;}
1052span.DocumentMapChar
1053        {mso-style-name:"Document Map Char";
1054        mso-style-noshow:yes;
1055        mso-style-priority:99;
1056        mso-style-unhide:no;
1057        mso-style-locked:yes;
1058        mso-style-link:"Document Map";
1059        mso-ansi-font-size:8.0pt;
1060        mso-bidi-font-size:8.0pt;
1061        font-family:"Tahoma",sans-serif;
1062        mso-ascii-font-family:Tahoma;
1063        mso-fareast-font-family:"Times New Roman";
1064        mso-fareast-theme-font:minor-fareast;
1065        mso-hansi-font-family:Tahoma;
1066        mso-bidi-font-family:Tahoma;}
1067span.BalloonTextChar
1068        {mso-style-name:"Balloon Text Char";
1069        mso-style-noshow:yes;
1070        mso-style-priority:99;
1071        mso-style-unhide:no;
1072        mso-style-locked:yes;
1073        mso-style-link:"Balloon Text";
1074        mso-ansi-font-size:8.0pt;
1075        mso-bidi-font-size:8.0pt;
1076        font-family:"Tahoma",sans-serif;
1077        mso-ascii-font-family:Tahoma;
1078        mso-fareast-font-family:"Times New Roman";
1079        mso-fareast-theme-font:minor-fareast;
1080        mso-hansi-font-family:Tahoma;
1081        mso-bidi-font-family:Tahoma;}
1082span.SpellE
1083        {mso-style-name:"";
1084        mso-spl-e:yes;}
1085span.GramE
1086        {mso-style-name:"";
1087        mso-gram-e:yes;}
1088.MsoChpDefault
1089        {mso-style-type:export-only;
1090        mso-default-props:yes;
1091        font-size:10.0pt;
1092        mso-ansi-font-size:10.0pt;
1093        mso-bidi-font-size:10.0pt;
1094        font-family:"Calibri",sans-serif;
1095        mso-ascii-font-family:Calibri;
1096        mso-ascii-theme-font:minor-latin;
1097        mso-fareast-font-family:Calibri;
1098        mso-fareast-theme-font:minor-latin;
1099        mso-hansi-font-family:Calibri;
1100        mso-hansi-theme-font:minor-latin;
1101        mso-bidi-font-family:"Times New Roman";
1102        mso-bidi-theme-font:minor-bidi;}
1103@page WordSection1
1104        {size:8.5in 11.0in;
1105        margin:1.0in 1.0in 1.0in 1.0in;
1106        mso-header-margin:.5in;
1107        mso-footer-margin:.5in;
1108        mso-paper-source:0;}
1109div.WordSection1
1110        {page:WordSection1;}
1111 /* List Definitions */
1112 @list l0
1113        {mso-list-id:48263107;
1114        mso-list-type:hybrid;
1115        mso-list-template-ids:454311350 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1116@list l0:level1
1117        {mso-level-tab-stop:none;
1118        mso-level-number-position:left;
1119        text-indent:-.25in;}
1120@list l0:level2
1121        {mso-level-number-format:alpha-lower;
1122        mso-level-tab-stop:none;
1123        mso-level-number-position:left;
1124        text-indent:-.25in;}
1125@list l0:level3
1126        {mso-level-number-format:roman-lower;
1127        mso-level-tab-stop:none;
1128        mso-level-number-position:right;
1129        text-indent:-9.0pt;}
1130@list l0:level4
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        text-indent:-.25in;}
1134@list l0:level5
1135        {mso-level-number-format:alpha-lower;
1136        mso-level-tab-stop:none;
1137        mso-level-number-position:left;
1138        text-indent:-.25in;}
1139@list l0:level6
1140        {mso-level-number-format:roman-lower;
1141        mso-level-tab-stop:none;
1142        mso-level-number-position:right;
1143        text-indent:-9.0pt;}
1144@list l0:level7
1145        {mso-level-tab-stop:none;
1146        mso-level-number-position:left;
1147        text-indent:-.25in;}
1148@list l0:level8
1149        {mso-level-number-format:alpha-lower;
1150        mso-level-tab-stop:none;
1151        mso-level-number-position:left;
1152        text-indent:-.25in;}
1153@list l0:level9
1154        {mso-level-number-format:roman-lower;
1155        mso-level-tab-stop:none;
1156        mso-level-number-position:right;
1157        text-indent:-9.0pt;}
1158@list l1
1159        {mso-list-id:443815929;
1160        mso-list-type:hybrid;
1161        mso-list-template-ids:-766208474 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1162@list l1:level1
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        text-indent:-.25in;}
1166@list l1:level2
1167        {mso-level-number-format:alpha-lower;
1168        mso-level-tab-stop:none;
1169        mso-level-number-position:left;
1170        text-indent:-.25in;}
1171@list l1:level3
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        text-indent:-9.0pt;}
1176@list l1:level4
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l1:level5
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l1:level6
1186        {mso-level-number-format:roman-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:right;
1189        text-indent:-9.0pt;}
1190@list l1:level7
1191        {mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l1:level8
1195        {mso-level-number-format:alpha-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l1:level9
1200        {mso-level-number-format:roman-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:right;
1203        text-indent:-9.0pt;}
1204@list l2
1205        {mso-list-id:608973138;
1206        mso-list-type:hybrid;
1207        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1208@list l2:level1
1209        {mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        text-indent:-.25in;}
1212@list l2:level2
1213        {mso-level-number-format:alpha-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:left;
1216        text-indent:-.25in;}
1217@list l2:level3
1218        {mso-level-number-format:roman-lower;
1219        mso-level-tab-stop:none;
1220        mso-level-number-position:right;
1221        text-indent:-9.0pt;}
1222@list l2:level4
1223        {mso-level-tab-stop:none;
1224        mso-level-number-position:left;
1225        text-indent:-.25in;}
1226@list l2:level5
1227        {mso-level-number-format:alpha-lower;
1228        mso-level-tab-stop:none;
1229        mso-level-number-position:left;
1230        text-indent:-.25in;}
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1235        text-indent:-9.0pt;}
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1240@list l2:level8
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1242        mso-level-tab-stop:none;
1243        mso-level-number-position:left;
1244        text-indent:-.25in;}
1245@list l2:level9
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1249        text-indent:-9.0pt;}
1250ol
1251        {margin-bottom:0in;}
1252ul
1253        {margin-bottom:0in;}
1254-->
1255</style>
1256<!--[if gte mso 10]>
1257<style>
1258 /* Style Definitions */
1259 table.MsoNormalTable
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1261        mso-tstyle-rowband-size:0;
1262        mso-tstyle-colband-size:0;
1263        mso-style-noshow:yes;
1264        mso-style-priority:99;
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1274        mso-hansi-font-family:Calibri;
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1461        mso-tstyle-border-top-themecolor:accent6;
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1470        mso-tstyle-border-right-themecolor:accent6;
1471        mso-tstyle-border-right-themetint:191;
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1544</style>
1545<![endif]--><!--[if gte mso 9]><xml>
1546 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1547</xml><![endif]--><!--[if gte mso 9]><xml>
1548 <o:shapelayout v:ext="edit">
1549  <o:idmap v:ext="edit" data="1"/>
1550 </o:shapelayout></xml><![endif]-->
1551</head>
1552
1553<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1554
1555<div class=WordSection1>
1556
1557<h1>Combined X-ray/neutron refinement – PbSO<sub>4</sub></h1>
1558
1559<p class=MsoNormal>In this training exercise you will refine the structure of
1560lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
1561and neutron data. The problem here is that the two experiments were done at
1562different temperatures (X-ray at room temperature &amp; neutron at low
1563temperature) so the patterns don’t correspond to the same lattice parameters.
1564The structure is orthorhombic with five different atomic sites. The exercise
1565will finish with the generation of the two Fourier maps and you can then see
1566the effects the different neutron scattering lengths and x-ray scattering
1567factors have on the maps. The neutron data was taken on the D1a powder
1568diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
1569the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
1570with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
1571
1572<p class=MsoNormal>We recommend that you do the two exercises <strong><span
1573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1574mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Laboratory X-ray
1575Powder Data</span></strong><strong><span style='font-weight:normal'> </span></strong><strong><span
1576style='font-weight:normal;mso-bidi-font-weight:bold'>and</span> </strong><strong><span
1577style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1578mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Neutron CW Powder
1579Data</span></strong><strong><span style='font-weight:normal'> Rietveld
1580refinements</span>.</strong></p>
1581
1582<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1583
1584<h2>Step 1: Read in the data files</h2>
1585
1586<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1587style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1588style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1589the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1591minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1592to read the first data file into GSAS-II. This read option is set to read any
1593of the powder data formats defined for GSAS (angles in <span class=SpellE>centidegrees</span>).
1594Other submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
1595normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1596minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1597format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1598style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1599mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1600format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1601style='mso-spacerun:yes'>  </span>Change the file directory to <span
1602class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1603"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1604minor-latin;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
1605style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1607minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1608mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1609minor-latin'> to find the file; you will need to change the file type to <b
1610style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1611file.</span></p>
1612
1613<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1614style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1615style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1616the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1617mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1618minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri",sans-serif;
1619mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1620minor-latin'> data</span> file in the file dialog and press <b
1621style='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'>Open</span></b>. There will be a Dialog box asking <b
1624style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1626minor-latin'>Is this the file you want?</span></b> Press <span class=GramE><b
1627style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1629minor-latin'>Yes</span></b></span> button to proceed. NB: don’t be tempted to
1630also read in the PBSO4.XRA file at the same time; GSAS-II will apply the same
1631instrument parameter file (next step) to both!</p>
1632
1633<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1634style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1635style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1636the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1638minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1639dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1640"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1641minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1642show the neutron powder data.</p>
1643
1644<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1645style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1646style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
1647use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1649minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1650to read the second data file into GSAS-II; <span style='font-family:"Calibri",sans-serif;
1651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1652minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight:
1653normal'>All files (*.*)</b> to find the desired file.</span></p>
1654
1655<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1656style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1657style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1658the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1659mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1660minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri",sans-serif;
1661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1662minor-latin'> data</span> file in the file dialog and press <b
1663style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1665minor-latin'>Open</span></b>. There will be a Dialog box asking <b
1666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1668minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1669normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1670minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1671button to proceed.</p>
1672
1673<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1674style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1675style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1676the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1678minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1679dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1680"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1681minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press
1682the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1684minor-latin'>m</span></b> key; the plot will show both data sets; the x-ray one
1685as blue ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1687minor-latin'>+</span></b>’ marks and the neutron one as a blue curve.</p>
1688
1689<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1690 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1691 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1692 <v:stroke joinstyle="miter"/>
1693 <v:formulas>
1694  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1695  <v:f eqn="sum @0 1 0"/>
1696  <v:f eqn="sum 0 0 @1"/>
1697  <v:f eqn="prod @2 1 2"/>
1698  <v:f eqn="prod @3 21600 pixelWidth"/>
1699  <v:f eqn="prod @3 21600 pixelHeight"/>
1700  <v:f eqn="sum @0 0 1"/>
1701  <v:f eqn="prod @6 1 2"/>
1702  <v:f eqn="prod @7 21600 pixelWidth"/>
1703  <v:f eqn="sum @8 21600 0"/>
1704  <v:f eqn="prod @7 21600 pixelHeight"/>
1705  <v:f eqn="sum @10 21600 0"/>
1706 </v:formulas>
1707 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1708 <o:lock v:ext="edit" aspectratio="t"/>
1709</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75"
1710 style='width:468pt;height:401.25pt;visibility:visible;mso-wrap-style:square'>
1711 <v:imagedata src="Combined%20refinement_files/image014.png" o:title=""/>
1712</v:shape><![endif]--><![if !vml]><img width=624 height=535
1713src="Combined%20refinement_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1714
1715<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1716the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
1717normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1718minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
1719the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
1720as the x-axis putting both data sets on the same scale for easier comparison.</p>
1721
1722<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1723 id="Picture_x0020_15" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1724 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1725 <v:imagedata src="Combined%20refinement_files/image016.png" o:title=""/>
1726</v:shape><![endif]--><![if !vml]><img width=624 height=535
1727src="Combined%20refinement_files/image017.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1728
1729<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1730style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1731mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1732tree</span></b> now has two sets of <b style='mso-bidi-font-weight:normal'><span
1733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1734mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
1735entries; they can be distinguished by their different data set names. I’ve
1736expanded the window so the entire data tree is shown here.</p>
1737
1738<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1739 id="Picture_x0020_16" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:312pt;
1740 height:445.5pt;visibility:visible;mso-wrap-style:square'>
1741 <v:imagedata src="Combined%20refinement_files/image018.png" o:title=""/>
1742</v:shape><![endif]--><![if !vml]><img width=416 height=594
1743src="Combined%20refinement_files/image018.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1744
1745<h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2>
1746
1747<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1748structure as BaSO<sub>4</sub>; we will start with the crystallographic
1749information given in <span class=SpellE>Wycoff</span> (“Crystal Structures Vol
17503, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span
1751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
1753(don’t forget the spaces between the axial fields) with a = <b
1754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1756minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
1757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
1759and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1760mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1761minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
1762are</p>
1763
1764<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1765 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1766 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1767 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1768  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1769  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1770  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1771  </td>
1772  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1773  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1774  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1775  <p class=MsoNormal align=center style='text-align:center'>X</p>
1776  </td>
1777  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1778  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1779  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1780  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1781  </td>
1782  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1783  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1784  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1785  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1786  </td>
1787 </tr>
1788 <tr style='mso-yfti-irow:1;height:14.25pt'>
1789  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1790  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1791  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1792  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1793  </td>
1794  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1795  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1796  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1797  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1798  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1799  </td>
1800  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1801  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1802  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1803  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1804  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1805  </td>
1806  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1807  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1808  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1809  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1810  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1811  </td>
1812 </tr>
1813 <tr style='mso-yfti-irow:2;height:14.25pt'>
1814  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1815  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1816  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1817  <p class=MsoNormal align=center style='text-align:center'>S</p>
1818  </td>
1819  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1820  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1821  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1822  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1823  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1824  </td>
1825  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1826  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1827  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1828  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1829  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1830  </td>
1831  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1832  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1833  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1834  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1835  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1836  </td>
1837 </tr>
1838 <tr style='mso-yfti-irow:3;height:14.25pt'>
1839  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1840  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1841  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1842  <p class=MsoNormal align=center style='text-align:center'>O</p>
1843  </td>
1844  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1845  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1846  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1847  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1848  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1849  </td>
1850  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1851  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1852  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1853  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1854  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1855  </td>
1856  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1857  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1858  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1859  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1860  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1861  </td>
1862 </tr>
1863 <tr style='mso-yfti-irow:4;height:14.25pt'>
1864  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1865  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1866  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1867  <p class=MsoNormal align=center style='text-align:center'>O</p>
1868  </td>
1869  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1870  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1871  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1872  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1873  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1874  </td>
1875  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1876  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1877  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1878  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1879  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1880  </td>
1881  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1882  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1883  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1884  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1885  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1886  </td>
1887 </tr>
1888 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1889  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1890  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1891  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1892  <p class=MsoNormal align=center style='text-align:center'>O</p>
1893  </td>
1894  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1895  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1896  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1897  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1898  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1899  </td>
1900  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1901  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1902  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1903  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1904  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1905  </td>
1906  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1907  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1908  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1909  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1910  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1911  </td>
1912 </tr>
1913</table>
1914
1915<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
1916style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1917mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add new phase</span></b>
1918in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1920minor-latin'>GSAS-II data tree</span></b> menu, use <b style='mso-bidi-font-weight:
1921normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1922minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
1923for the phase name and then fill in the space group and lattice parameters in
1924the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1926minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
1927style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1928mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1929for PbSO4</span></b> window. When done, you should have</p>
1930
1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1932 id="Picture_x0020_17" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1933 height:272.25pt;visibility:visible;mso-wrap-style:square'>
1934 <v:imagedata src="Combined%20refinement_files/image019.png" o:title=""/>
1935</v:shape><![endif]--><![if !vml]><img width=624 height=363
1936src="Combined%20refinement_files/image020.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1937
1938<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
1939style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1940mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1941tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1942"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1943minor-latin;mso-bidi-theme-font:minor-latin'>Edit Atoms/Append</span></b> <b
1944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1946minor-latin'>atom</span></b> 5 times to fill in sufficient blank atoms for this
1947structure. Then fill in the atom <b style='mso-bidi-font-weight:normal'><span
1948style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1949mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1950and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1952minor-latin'>xyz</span></b> positions. When done, you should have</p>
1953
1954<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1955style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
1956 o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;height:187.5pt;
1957 visibility:visible;mso-wrap-style:square'>
1958 <v:imagedata src="Combined%20refinement_files/image021.png" o:title=""/>
1959</v:shape><![endif]--><![if !vml]><img width=624 height=250
1960src="Combined%20refinement_files/image022.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1961
1962<h2>Step 3. Add data to the phase</h2>
1963
1964<p class=MsoNormal>Next you have to select the powder patterns to be used for the
1965PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
1966normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1967minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1968tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1969"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1970minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1971window. Then select the <b style='mso-bidi-font-weight:normal'><span
1972style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1973mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add
1974powder histograms</span></b> menu item; select <span class=SpellE><b
1975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1977minor-latin'>SetAll</span></b></span> to include both patterns and press <b
1978style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1979mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1980minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1981style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1982mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1983for PBSO4</span></b> window will list both patterns </p>
1984
1985<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1986 id="Picture_x0020_19" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
1987 height:323.25pt;visibility:visible;mso-wrap-style:square'>
1988 <v:imagedata src="Combined%20refinement_files/image023.png" o:title=""/>
1989</v:shape><![endif]--><![if !vml]><img width=624 height=431
1990src="Combined%20refinement_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1991
1992<h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2>
1993
1994<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
1995ask for a project file name. We assume <b style='mso-bidi-font-weight:normal'><span
1996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1997mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (don’t put in
1998the extension). The refinement will finish with Rwp~18% for the neutron data
1999and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should
2000be in q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
2001normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2002minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
2003and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2005minor-latin'>m</span></b>’ options on the plot to get there). Although the fit
2006is poor, the calculated peaks appear to be close to the right positions in the
2007x-ray pattern</p>
2008
2009<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2010 id="Picture_x0020_20" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2011 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2012 <v:imagedata src="Combined%20refinement_files/image025.png" o:title=""/>
2013</v:shape><![endif]--><![if !vml]><img width=624 height=535
2014src="Combined%20refinement_files/image026.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2015
2016<p class=MsoNormal><span class=GramE>but</span> are shifted to lower q in the
2017neutron pattern.</p>
2018
2019<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2020 id="Picture_x0020_21" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2021 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2022 <v:imagedata src="Combined%20refinement_files/image027.png" o:title=""/>
2023</v:shape><![endif]--><![if !vml]><img width=624 height=535
2024src="Combined%20refinement_files/image028.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2025
2026<p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub>
2027and the lower temperature used for the neutron data collection.</p>
2028
2029<h2>Step 5. Select some parameters and 2<sup>nd</sup> Rietveld refinement</h2>
2030
2031<p class=MsoNormal>To improve the refinement you should first select the <b
2032style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2034minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
2035normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2036minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2037tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2038"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2039minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
2040window and then select <b style='mso-bidi-font-weight:normal'><span
2041style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2042mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2043in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2045minor-latin'>GSAS-II data tree</span></b> window. The x-ray <span class=SpellE>Rwp</span>
2046will improve (~38%) but the neutron <span class=SpellE>Rwp</span> will be a bit
2047worse (~20%) as the least squares seeks a global minimum.</p>
2048
2049<h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2>
2050
2051<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
2052“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
2053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2054mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2055tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2056"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2057minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window.
2058Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2059"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2060minor-latin'>PWDR PBSO4.CWN</span></b> entry for the neutron data. I’ve
2061expanded the window slightly to see everything</p>
2062
2063<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2064 id="Picture_x0020_22" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2065 height:323.25pt;visibility:visible;mso-wrap-style:square'>
2066 <v:imagedata src="Combined%20refinement_files/image029.png" o:title=""/>
2067</v:shape><![endif]--><![if !vml]><img width=624 height=431
2068src="Combined%20refinement_files/image030.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2069
2070<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
2071normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2072minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
2073<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2075minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
2076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2077mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
2078under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2079mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2080minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
2081another Rietveld refinement. There is immediate improvement for both data sets;
2082the neutron Rwp~15% and the x-ray Rwp~31%. Moreover, the peaks are in the right
2083places for both data sets, although the shapes aren’t right. We will deal with
2084them next.</p>
2085
2086<h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection
2087and 4<sup>th</sup> Rietveld refinement</h2>
2088
2089<p class=MsoNormal>The peak shapes are affected by sample broadening; the
2090relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
2091style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2092mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2093tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2094mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2095minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
2096powder pattern. However, the neutron data is of much lower resolution than the
2097x-ray data and is thus less sensitive to sample broadening effects. Select <span
2098class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2099"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2100minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
2101style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2102mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2103minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:normal'><span
2104style='font-family:Symbol;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2105minor-latin'>m</span></b><b style='mso-bidi-font-weight:normal'><span
2106style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2107mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
2108and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2109style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2110mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
2111only for the x-ray data (2 parameters) and then do another Rietveld refinement.
2112The x-ray fit is significantly improved (Rwp~26%) while the neutron fit is
2113unchanged (Rwp~15%). Examine the two plots in detail; the neutron plot shows
2114mostly differences in peak intensity and the x-ray data shows differences in
2115peak positions.</p>
2116
2117<h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld
2118refinement</h2>
2119
2120<p class=MsoNormal>The peak intensity differences in the neutron case are more
2121apparent than in the x-ray case because all atoms contribute about equally to
2122the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
2123the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
2124diffractometer is almost never properly located tangent to the focusing circle
2125and the sample position for something inside a cryostat on a neutron
2126diffractometer isn’t very well known either <span class=GramE>So</span> we’ll
2127refine these things next.</p>
2128
2129<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2130style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2131style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2132the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2133mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2134minor-latin'>PWDR PBSO4.XRA BANK 1</span></b> item in the <b style='mso-bidi-font-weight:
2135normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2136minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2137data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
2138style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2139mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2140Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
2141style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2142mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2143displacement</span></b> for refinement and make sure <b style='mso-bidi-font-weight:
2144normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2145minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
2146style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2147mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer
2148type</span></b>.</p>
2149
2150<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2151style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2152style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2153the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2154mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2155minor-latin'>PWDR PbSO4.CWN Bank 1</span></b> item and select <b
2156style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2157mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2158minor-latin'>Sample Parameters</span></b>. Make sure Diffractometer type is <b
2159style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2161minor-latin'>Debye-<span class=SpellE>Scherrer</span></span></b> then change <b
2162style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2163mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2164minor-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
2165normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2166minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
2167mm and check both <b style='mso-bidi-font-weight:normal'><span
2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2169mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b>
2170&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2172minor-latin'>Sample Y <span class=SpellE>displ</span>.</span></b> <span
2173class=GramE>parameters</span> for refinement. </p>
2174
2175<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2176style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2177style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2178<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2180minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
2181normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2182minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2183data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2185mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2186tab. Double click the <b style='mso-bidi-font-weight:normal'><span
2187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2188mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2189column heading. Select <b style='mso-bidi-font-weight:normal'><span
2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2191mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2192and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2193mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2194minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
2195normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2196minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
2197
2198<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2199style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2200style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2201the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=7.05%
2202for the neutron data and <span class=SpellE>Rwp</span>=12.09% for the x-ray
2203data.</p>
2204
2205<p class=MsoNormal>If you look at <b style='mso-bidi-font-weight:normal'><span
2206style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2207mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2208Parameters</span></b> for the neutron pattern, you’ll see that the sample
2209position is about 2mm off in the X-direction &amp; 1mm off in the Y-direction.
2210Compare this to the X-ray data where the sample is displaced ~75&#956;m. Both
2211had a substantial effect on the fit.</p>
2212
2213<h2>Step 9. Instrument parameters <span class=Heading2Char><span
2214style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> Rietveld refinement</h2>
2215
2216<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
2217style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2218mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2219minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2221mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
2222and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2223mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2224minor-latin'>W</span></b> Gaussian profile parameters for both data sets. These
2225are found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
2226normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2227minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
2228entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2229"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2230minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
2231Don’t refine the x-ray or neutron <b style='mso-bidi-font-weight:normal'><span
2232style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2233mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
2234that isn’t usually the problem if the instrument is reasonably well cared for
2235(zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
2236"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
2237mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
2238Symbol'>°</span></span> or better); we’ve already dealt with peak offset issues
2239by refining sample positions Additional changes to consider are to move the
2240lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
2241peak, set the upper limit to the gap just below the end of the neutron pattern.
2242With this the final <span class=SpellE>Rwp</span>=4.53% for the neutron data
2243and <span class=SpellE>Rwp</span>=10.99% for the x-ray data. The x-ray plot is</p>
2244
2245<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2246 id="Picture_x0020_23" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2247 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2248 <v:imagedata src="Combined%20refinement_files/image031.png" o:title=""/>
2249</v:shape><![endif]--><![if !vml]><img width=624 height=535
2250src="Combined%20refinement_files/image032.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2251
2252<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
2253normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2254minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
2255<span class=GramE>button</span> and repositioned the reflection tick marks;
2256they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
2257
2258<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2259 id="Picture_x0020_24" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
2260 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2261 <v:imagedata src="Combined%20refinement_files/image033.png" o:title=""/>
2262</v:shape><![endif]--><![if !vml]><img width=624 height=535
2263src="Combined%20refinement_files/image034.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2264
2265<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
2266The NXPbSO4.lst file contains the complete refinement results (some lines have
2267been trimmed).</p>
2268
2269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2270
2271<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
2272results:<o:p></o:p></span></p>
2273
2274<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
2275
2276<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2277style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>9<span
2278style='mso-spacerun:yes'>  </span>No</span>. of observations:<span
2279style='mso-spacerun:yes'>  </span>8870<span style='mso-spacerun:yes'> 
2280</span>No. of parameters:<span style='mso-spacerun:yes'>  </span>41<span
2281style='mso-spacerun:yes'>  </span><o:p></o:p></span></p>
2282
2283<p class=MsoNormal style='text-indent:.5in'><span style='font-size:8.0pt;
2284font-family:"Courier New"'>User rejected:<span style='mso-spacerun:yes'> 
2285</span><span class=GramE>0<span style='mso-spacerun:yes'>  </span>Sp</span>. <span
2286class=SpellE>gp</span>. <span class=GramE>extinct</span>:<span
2287style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2288
2289<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2290style='mso-spacerun:yes'> </span>Refinement time =<span
2291style='mso-spacerun:yes'>   </span>49.939s,<span style='mso-spacerun:yes'>  
2292</span>24.969s/cycle, for 2 cycles<o:p></o:p></span></p>
2293
2294<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2295style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
2296=<span style='mso-spacerun:yes'>    </span>6.71%, chi**2 =<span
2297style='mso-spacerun:yes'>      </span>45351.4, GOF =<span
2298style='mso-spacerun:yes'>   </span>2.27<o:p></o:p></span></p>
2299
2300<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2301
2302<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2303style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2304
2305<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2306style='mso-spacerun:yes'> </span>Result for phase:<span
2307style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></p>
2308
2309<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2310
2311<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2312style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2313
2314<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2315style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2316style='mso-spacerun:yes'>            </span>A11<span
2317style='mso-spacerun:yes'>            </span>A22<span
2318style='mso-spacerun:yes'>            </span>A33<span
2319style='mso-spacerun:yes'>            </span>A12<span
2320style='mso-spacerun:yes'>            </span>A13<span
2321style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2322
2323<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2324style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2325style='mso-spacerun:yes'>    </span>0.013905220<span
2326style='mso-spacerun:yes'>    </span>0.034311675<span
2327style='mso-spacerun:yes'>    </span>0.020643344<span
2328style='mso-spacerun:yes'>    </span>0.000000000<span
2329style='mso-spacerun:yes'>    </span>0.000000000<span
2330style='mso-spacerun:yes'>    </span>0.000000000<o:p></o:p></span></p>
2331
2332<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2333style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2334class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2335style='mso-spacerun:yes'>    </span>0.000000318<span
2336style='mso-spacerun:yes'>    </span>0.000000782<span
2337style='mso-spacerun:yes'>    </span>0.000000478<span
2338style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></p>
2339
2340<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2341style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2342
2343<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2344style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2345style='mso-spacerun:yes'>           </span>a<span
2346style='mso-spacerun:yes'>           </span>b<span
2347style='mso-spacerun:yes'>       </span><span
2348style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
2349</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
2350style='mso-spacerun:yes'>       </span>gamma<span
2351style='mso-spacerun:yes'>      </span>Volume<o:p></o:p></span></p>
2352
2353<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2354style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2355style='mso-spacerun:yes'>    </span>8.480297<span style='mso-spacerun:yes'>   
2356</span>5.398574<span style='mso-spacerun:yes'>    </span>6.960012<span
2357style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
2358</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2359style='mso-spacerun:yes'>     </span>318.640<o:p></o:p></span></p>
2360
2361<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2362style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2363class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2364style='mso-spacerun:yes'>    </span>0.000097<span style='mso-spacerun:yes'>   
2365</span>0.000062<span style='mso-spacerun:yes'>    </span>0.000081<span
2366style='mso-spacerun:yes'>                                          
2367</span>0.007<o:p></o:p></span></p>
2368
2369<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2370
2371<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2372style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2373
2374<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2375style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
2376style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
2377</span>y<span style='mso-spacerun:yes'>         </span>z<span
2378style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
2379style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
2380style='mso-spacerun:yes'>     </span><o:p></o:p></span></p>
2381
2382<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
2383
2384<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2385style='mso-spacerun:yes'>    </span>Pb1<span style='mso-spacerun:yes'>    
2386</span><span class=SpellE>Pb</span>:<o:p></o:p></span></p>
2387
2388<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2389style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
2390style='mso-spacerun:yes'>  </span>0.18754<span style='mso-spacerun:yes'>  
2391</span>0.25000<span style='mso-spacerun:yes'>   </span>0.16717<span
2392style='mso-spacerun:yes'>   </span>1.000 0.02079<o:p></o:p></span></p>
2393
2394<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2395style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2396style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2397</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
2398style='mso-spacerun:yes'>         </span>0.00023<o:p></o:p></span></p>
2399
2400<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2401style='mso-spacerun:yes'>     </span>S2<span style='mso-spacerun:yes'>     
2402</span>S:<o:p></o:p></span></p>
2403
2404<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2405style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2406style='mso-spacerun:yes'>   </span>0.06491<span style='mso-spacerun:yes'>  
2407</span>0.25000<span style='mso-spacerun:yes'>   </span>0.68347<span
2408style='mso-spacerun:yes'>   </span>1.000 0.00718<o:p></o:p></span></p>
2409
2410<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2411style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2412style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2413</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00040<span
2414style='mso-spacerun:yes'>         </span>0.00056<o:p></o:p></span></p>
2415
2416<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2417style='mso-spacerun:yes'>     </span>O3<span style='mso-spacerun:yes'>     
2418</span>O:<o:p></o:p></span></p>
2419
2420<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2421style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2422style='mso-spacerun:yes'>  </span>-0.09302<span style='mso-spacerun:yes'>  
2423</span>0.25000<span style='mso-spacerun:yes'>   </span>0.59541<span
2424style='mso-spacerun:yes'>   </span>1.000 0.02513<o:p></o:p></span></p>
2425
2426<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2427style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2428style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2429</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00022<span
2430style='mso-spacerun:yes'>         </span>0.00047<o:p></o:p></span></p>
2431
2432<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2433style='mso-spacerun:yes'>     </span>O4<span style='mso-spacerun:yes'>     
2434</span>O:<o:p></o:p></span></p>
2435
2436<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2437style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2438style='mso-spacerun:yes'>   </span>0.19366<span style='mso-spacerun:yes'>  
2439</span>0.25000<span style='mso-spacerun:yes'>   </span>0.54264<span
2440style='mso-spacerun:yes'>   </span>1.000 0.01767<o:p></o:p></span></p>
2441
2442<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2443style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2444style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2445</span>0.00020<span style='mso-spacerun:yes'>             </span>0.00026<span
2446style='mso-spacerun:yes'>         </span>0.00043<o:p></o:p></span></p>
2447
2448<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2449style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2450</span>O:<o:p></o:p></span></p>
2451
2452<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2453style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2454style='mso-spacerun:yes'>   </span>0.08086<span style='mso-spacerun:yes'>  
2455</span>0.02693<span style='mso-spacerun:yes'>   </span>0.80927<span
2456style='mso-spacerun:yes'>   </span>1.000 0.01729<o:p></o:p></span></p>
2457
2458<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2459style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2460style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2461</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00018<span
2462style='mso-spacerun:yes'>   </span>0.00016<span
2463style='mso-spacerun:yes'>         </span>0.00030<o:p></o:p></span></p>
2464
2465<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2466
2467<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2468style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2469class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
2470histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></p>
2471
2472<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2473
2474<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2475style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.91%, 5.31% on
2476198 reflections<o:p></o:p></span></p>
2477
2478<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2479style='mso-spacerun:yes'> </span>Durbin-Watson statistic = 0.274<o:p></o:p></span></p>
2480
2481<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2482style='mso-spacerun:yes'> </span>Bragg intensity sum = 4.43e+05<o:p></o:p></span></p>
2483
2484<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2485
2486<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2487style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></p>
2488
2489<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2490style='mso-spacerun:yes'> </span><span class=GramE>name<span
2491style='mso-spacerun:yes'>  </span>:</span><span
2492style='mso-spacerun:yes'>         </span>D11<span
2493style='mso-spacerun:yes'>         </span>D22<span
2494style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></p>
2495
2496<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2497style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2498style='mso-spacerun:yes'>   </span>2.113e-05<span style='mso-spacerun:yes'>  
2499</span>6.043e-05<span style='mso-spacerun:yes'>   </span>3.373e-05<o:p></o:p></span></p>
2500
2501<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2502style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2503style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2504</span>6.623e-07<span style='mso-spacerun:yes'>   </span>1.666e-06<span
2505style='mso-spacerun:yes'>   </span>1.027e-06<o:p></o:p></span></p>
2506
2507<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2508
2509<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2510style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2511class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
2512histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></p>
2513
2514<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2515
2516<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2517style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.13%, 7.52% on
2518384 reflections<o:p></o:p></span></p>
2519
2520<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2521style='mso-spacerun:yes'> </span>Durbin-Watson statistic = 0.591<o:p></o:p></span></p>
2522
2523<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2524style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.62e+06<o:p></o:p></span></p>
2525
2526<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2527
2528<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2529style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2530</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.41766,
2531sig:<span style='mso-spacerun:yes'>  </span>0.1590 LG mix <span class=SpellE><span
2532class=GramE>coeff</span></span><span class=GramE>.:</span><span
2533style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
2534
2535<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2536
2537<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2538style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2539isotropic equatorial:<span style='mso-spacerun:yes'>      </span>2164.8,
2540sig:<span style='mso-spacerun:yes'>    </span>76.2 LG mix <span class=SpellE><span
2541class=GramE>coeff</span></span><span class=GramE>.:</span><span
2542style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
2543
2544<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2545
2546<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2547style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2548</span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2549</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2550
2551<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2552
2553<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2554style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2555
2556<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2557style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2558= 4.53% on 2870 observations in this histogram<o:p></o:p></span></p>
2559
2560<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2561style='mso-spacerun:yes'> </span>Other residuals: R = 3.82%, R-<span
2562class=SpellE>bkg</span> = 3.75%, <span class=SpellE>wR-bkg</span> = 4.53% <span
2563class=SpellE>wRmin</span> = 1.94%<o:p></o:p></span></p>
2564
2565<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2566style='mso-spacerun:yes'> </span>Instrument type:<span
2567style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2568
2569<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2570
2571<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2572style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2573
2574<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2575style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2576style='mso-spacerun:yes'>         </span>Scale<span
2577style='mso-spacerun:yes'>    </span>Absorption<span
2578style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2579style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2580
2581<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2582style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2583style='mso-spacerun:yes'>     </span>9189.5293<span
2584style='mso-spacerun:yes'>        </span>0.0000<span
2585style='mso-spacerun:yes'>     </span>3127.7042<span
2586style='mso-spacerun:yes'>      </span>139.4222<o:p></o:p></span></p>
2587
2588<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2589style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2590style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2591</span>30.7115<span style='mso-spacerun:yes'>                    
2592</span>47.0350<span style='mso-spacerun:yes'>       </span>60.2256<o:p></o:p></span></p>
2593
2594<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2595
2596<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2597style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2598
2599<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2600style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2601style='mso-spacerun:yes'>        </span>Bank<span
2602style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2603</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2604</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2605style='mso-spacerun:yes'>           </span>V<o:p></o:p></span></p>
2606
2607<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2608style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2609style='mso-spacerun:yes'>    </span>1.000000<span style='mso-spacerun:yes'>   
2610</span>1.909000<span style='mso-spacerun:yes'>    </span>0.000000<span
2611style='mso-spacerun:yes'>    </span>0.002000<span style='mso-spacerun:yes'> 
2612</span>278.278442 -835.168970<o:p></o:p></span></p>
2613
2614<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2615style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2616style='mso-spacerun:yes'>   </span>:<span
2617style='mso-spacerun:yes'>                                                   
2618</span>5.905522<span style='mso-spacerun:yes'>   </span>13.306485<o:p></o:p></span></p>
2619
2620<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2621
2622<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2623style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2624
2625<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2626style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2627style='mso-spacerun:yes'>           </span>W<span
2628style='mso-spacerun:yes'>           </span>X<span
2629style='mso-spacerun:yes'>           </span>Y<span
2630style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2631
2632<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2633style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2634style='mso-spacerun:yes'>  </span>818.353393<span style='mso-spacerun:yes'>   
2635</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<span
2636style='mso-spacerun:yes'>   </span>-0.001000<o:p></o:p></span></p>
2637
2638<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2639style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2640style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
2641</span>6.846250<span
2642style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
2643
2644<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2645
2646<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2647style='mso-spacerun:yes'> </span>Background function:<span
2648style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2649
2650<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2651style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2652style='mso-spacerun:yes'>      </span>221.8<span style='mso-spacerun:yes'>    
2653</span>36.03<span style='mso-spacerun:yes'>      </span>3.89<o:p></o:p></span></p>
2654
2655<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2656style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2657style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2658</span>0.4588<span style='mso-spacerun:yes'>     </span>0.767<span
2659style='mso-spacerun:yes'>     </span>1.254<o:p></o:p></span></p>
2660
2661<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2662style='mso-spacerun:yes'> </span>Background sums: empirical 6.4e+05, Debye 0,
2663peaks 0, Total 6.4e+05<o:p></o:p></span></p>
2664
2665<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2666
2667<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2668style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2669</span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2670</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></p>
2671
2672<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2673
2674<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2675style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2676
2677<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2678style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2679= 11.00% on 6000 observations in this histogram<o:p></o:p></span></p>
2680
2681<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2682style='mso-spacerun:yes'> </span>Other residuals: R = 8.21%, R-<span
2683class=SpellE>bkg</span> = 8.17%, <span class=SpellE>wR-bkg</span> = 11.00% <span
2684class=SpellE>wRmin</span> = 4.94%<o:p></o:p></span></p>
2685
2686<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2687style='mso-spacerun:yes'> </span>Instrument type:<span
2688style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></p>
2689
2690<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2691
2692<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2693style='mso-spacerun:yes'> </span>Resonant form factors:<o:p></o:p></span></p>
2694
2695<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2696style='mso-spacerun:yes'> </span>Element:<span style='mso-spacerun:yes'>      
2697</span><span class=SpellE>Pb</span><span style='mso-spacerun:yes'>       
2698</span>S<span style='mso-spacerun:yes'>        </span>O<o:p></o:p></span></p>
2699
2700<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2701style='mso-spacerun:yes'> </span><span class=GramE>f</span>'<span
2702style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>  
2703</span>-4.078<span style='mso-spacerun:yes'>    </span>0.333<span
2704style='mso-spacerun:yes'>    </span>0.049<o:p></o:p></span></p>
2705
2706<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2707style='mso-spacerun:yes'> </span><span class=GramE>f</span>&quot;<span
2708style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>   
2709</span>8.501<span style='mso-spacerun:yes'>    </span>0.557<span
2710style='mso-spacerun:yes'>    </span>0.032<o:p></o:p></span></p>
2711
2712<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2713
2714<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2715style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2716
2717<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2718style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2719style='mso-spacerun:yes'>         </span>Scale<span
2720style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2721</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2722class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2723class=SpellE>SurfRoughB</span><o:p></o:p></span></p>
2724
2725<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2726style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2727style='mso-spacerun:yes'>       </span>10.1966<span
2728style='mso-spacerun:yes'>       </span>76.8708<span
2729style='mso-spacerun:yes'>        </span>0.0000<span
2730style='mso-spacerun:yes'>        </span>0.0000<span
2731style='mso-spacerun:yes'>        </span>0.0000<o:p></o:p></span></p>
2732
2733<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2734style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2735style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2736</span>0.0271<span style='mso-spacerun:yes'>        </span>0.6243<span
2737style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></p>
2738
2739<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2740
2741<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2742style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2743
2744<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2745style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2746style='mso-spacerun:yes'>           </span>U<span
2747style='mso-spacerun:yes'>           </span>V<span
2748style='mso-spacerun:yes'>           </span>W<span
2749style='mso-spacerun:yes'>           </span>X<span
2750style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'>    
2751</span><span style='mso-spacerun:yes'>   </span>Zero<o:p></o:p></span></p>
2752
2753<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2754style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2755style='mso-spacerun:yes'>  </span>-17.638706<span style='mso-spacerun:yes'> 
2756</span>-18.652344<span style='mso-spacerun:yes'>   </span>16.038029<span
2757style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
2758</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<o:p></o:p></span></p>
2759
2760<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2761style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2762style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
2763</span>0.560028<span style='mso-spacerun:yes'>    </span>1.188957<span
2764style='mso-spacerun:yes'>    </span>0.504758<span
2765style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
2766
2767<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2768
2769<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2770style='mso-spacerun:yes'> </span>Background function:<span
2771style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2772
2773<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2774style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2775style='mso-spacerun:yes'>      </span>112.2<span style='mso-spacerun:yes'>     
2776</span>74.3<span style='mso-spacerun:yes'>     </span>67.68<o:p></o:p></span></p>
2777
2778<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2779style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2780style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
2781style='mso-spacerun:yes'>  </span>0.8828<span style='mso-spacerun:yes'>   
2782</span>0.8594<span style='mso-spacerun:yes'>     </span>1.503<o:p></o:p></span></p>
2783
2784<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2785style='mso-spacerun:yes'> </span>Background sums: empirical 8.08e+05, Debye 0,
2786peaks 0, Total 8.08e+05</span><b><span style='font-size:9.0pt;font-family:"Courier New"'><o:p></o:p></span></b></p>
2787
2788<h2>Step 10. Fourier calculations and display</h2>
2789
2790<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2791final processing steps is to extract a set of structure factors for each phase
2792in each powder pattern used in the calculation. These can be found in
2793Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
2794one for the x-ray data is</p>
2795
2796<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2797 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2798 height:159pt;visibility:visible;mso-wrap-style:square'>
2799 <v:imagedata src="Combined%20refinement_files/image035.png" o:title=""/>
2800</v:shape><![endif]--><![if !vml]><img width=624 height=212
2801src="Combined%20refinement_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2802
2803<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2804are given. With the values of the structure factors and their phases we can now
2805construct density maps for both neutrons and x-rays.</p>
2806
2807<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2808style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2809style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2810<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2812minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
2813normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2814minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2815data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
2816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2817mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
2818controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
2819normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2820minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
2821for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2822mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2823minor-latin'>Map type</span></b>.</p>
2824
2825<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2826style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2827style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2828<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2829mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2830minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2831normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2832minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2833set</span></b>.</p>
2834
2835<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2836style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2837style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2838<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2840minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
2841normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2842minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2843menu. A map will immediately be calculated via fast Fourier transform
2844techniques. If the project is saved, this map will be included in the project
2845file. The console gives a few lines of output:</p>
2846
2847<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2848 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2849 height:71.25pt;visibility:visible;mso-wrap-style:square'>
2850 <v:imagedata src="Combined%20refinement_files/image037.png" o:title=""/>
2851</v:shape><![endif]--><![if !vml]><img width=624 height=95
2852src="Combined%20refinement_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span><span
2853class=GramE>and</span> the plot shows the structure (4 atoms) and a green dot
2854which is the highest density point in the map. NB: it might be hidden
2855underneath at atom.</p>
2856
2857<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2858style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2859style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2860<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2862minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
2863normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2864minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2865data for PbSO4</span></b> window. Note the additional controls that have
2866appeared</p>
2867
2868<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2869 id="Picture_x0020_28" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
2870 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2871 <v:imagedata src="Combined%20refinement_files/image039.png" o:title=""/>
2872</v:shape><![endif]--><![if !vml]><img width=624 height=337
2873src="Combined%20refinement_files/image040.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2874
2875<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
2876rotate the drawing around (hold down left mouse button or the mouse wheel) to
2877see the neutron scattering density. It helps to reduce the van der Waals scale
2878to see the density underneath the atoms. You can also slide the structure (hold
2879down right mouse button) to put it where the density is drawn and turning the
2880mouse wheel controls the camera distance (e.g. zoom).</p>
2881
2882<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2883really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2884&amp; lowest for the S atom; these are in proportion to their neutron
2885scattering lengths.</p>
2886
2887<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2888style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2889style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2890let’s try the same thing for the x-ray data. Select the <b style='mso-bidi-font-weight:
2891normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2892minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2893tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2895minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
2896style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2898minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2899normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2900minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2901set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
2902style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2903mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
2904map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
2905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2906mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2907menu. A map will be immediately calculated; this will replace the neutron map
2908with the newly made x-ray map. If the project is saved then this map will be in
2909the project. The plot will be redrawn showing the atoms and a small green dot.</p>
2910
2911<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2912style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2913style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
2914select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2915mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2916minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
2917normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2918minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
2919level</span></b> and move the drawing around to your liking.</p>
2920
2921<p class=MsoListParagraphCxSpLast>This time only the <span class=SpellE>Pb</span>
2922atoms can be seen in the density map, the S atoms are barely visible at the
2923lower contour level setting and the O atoms are almost invisible. This is also
2924expected based on the relative x-ray scattering power of these atoms; Pb with
292582 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
2926and O (8 e<sup>-</sup>).</p>
2927
2928</div>
2929
2930</body>
2931
2932</html>
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