source: Tutorials/CWCombined/Combined refinement.htm

Last change on this file was 5624, checked in by toby, 3 months ago

add interpolation to PDF background subtraction when # of points dont agree
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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;
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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><BL>
1560  <LI><B>A video version of this tutorial is available at
1561<A href="https://anl.box.com/v/Combinedrefinement" target="_blank">
1562https://anl.box.com/v/Combinedrefinement</A></B>
1563   <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1564</BL></P><P></P>
1565
1566<p class=MsoNormal>In this training exercise you will refine the structure of
1567lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
1568and neutron data. The problem here is that the two experiments were done at
1569different temperatures (X-ray at room temperature &amp; neutron at low
1570temperature) so the patterns don’t correspond to the same lattice parameters.
1571The structure is orthorhombic with five different atomic sites. The exercise
1572will finish with the generation of the two Fourier maps and you can then see
1573the effects the different neutron scattering lengths and x-ray scattering
1574factors have on the maps. The neutron data was taken on the D1a powder
1575diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
1576the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
1577with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
1578
1579<p class=MsoNormal>We recommend that you do the two exercises <strong><span
1580style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1581mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Laboratory X-ray
1582Powder Data</span></strong><strong><span style='font-weight:normal'> </span></strong><strong><span
1583style='font-weight:normal;mso-bidi-font-weight:bold'>and</span> </strong><strong><span
1584style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1585mso-hansi-theme-font:minor-latin;mso-bidi-font-weight:normal'>Neutron CW Powder
1586Data</span></strong><strong><span style='font-weight:normal'> Rietveld
1587refinements</span>.</strong></p>
1588
1589<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1590
1591<h2>Step 1: Read in the data files</h2>
1592
1593<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1594style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1595style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1596the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1597mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1598minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1599to read the first data file into GSAS-II. This read option is set to read any
1600of the powder data formats defined for GSAS (angles in <span class=SpellE>centidegrees</span>).
1601Other submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
1602normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1603minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1604format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1605style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1606mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1607format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1608style='mso-spacerun:yes'>  </span>Change the file directory to <span
1609class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1610"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1611minor-latin;mso-bidi-theme-font:minor-latin'>CWCombined</span></b></span><b
1612style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1614minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
1615mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1616minor-latin'> to find the file; you will need to change the file type to <b
1617style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
1618file.</span></p>
1619
1620<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1621style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1622style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1623the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1624mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1625minor-latin'>PBSO4.CWN</span></b><span style='font-family:"Calibri",sans-serif;
1626mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1627minor-latin'> data</span> file in the file dialog and press <b
1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1630minor-latin'>Open</span></b>. There will be a Dialog box asking <b
1631style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1633minor-latin'>Is this the file you want?</span></b> Press <span class=GramE><b
1634style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1636minor-latin'>Yes</span></b></span> button to proceed. NB: don’t be tempted to
1637also read in the PBSO4.XRA file at the same time; GSAS-II will apply the same
1638instrument parameter file (next step) to both!</p>
1639
1640<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1641style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1642style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1643the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1645minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
1646dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1647"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1648minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. The plot will
1649show the neutron powder data.</p>
1650
1651<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1652style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1653style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
1654use <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1656minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1657to read the second data file into GSAS-II; <span style='font-family:"Calibri",sans-serif;
1658mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1659minor-latin'>; you will need to change the file type to <b style='mso-bidi-font-weight:
1660normal'>All files (*.*)</b> to find the desired file.</span></p>
1661
1662<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1663style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1664style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1665the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1666mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1667minor-latin'>PBSO4.XRA</span></b><span style='font-family:"Calibri",sans-serif;
1668mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1669minor-latin'> data</span> file in the file dialog and press <b
1670style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1672minor-latin'>Open</span></b>. There will be a Dialog box asking <b
1673style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1674mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1675minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
1676normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1677minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
1678button to proceed.</p>
1679
1680<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1681style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
1682style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1683the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1684mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1685minor-latin'>INST_XRY.PRM</span></b> instrument parameter file in the second
1686dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1687"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1688minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>. On the plot press
1689the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1691minor-latin'>m</span></b> key; the plot will show both data sets; the x-ray one
1692as blue ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1694minor-latin'>+</span></b>’ marks and the neutron one as a blue curve.</p>
1695
1696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1697 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1698 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1699 <v:stroke joinstyle="miter"/>
1700 <v:formulas>
1701  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1702  <v:f eqn="sum @0 1 0"/>
1703  <v:f eqn="sum 0 0 @1"/>
1704  <v:f eqn="prod @2 1 2"/>
1705  <v:f eqn="prod @3 21600 pixelWidth"/>
1706  <v:f eqn="prod @3 21600 pixelHeight"/>
1707  <v:f eqn="sum @0 0 1"/>
1708  <v:f eqn="prod @6 1 2"/>
1709  <v:f eqn="prod @7 21600 pixelWidth"/>
1710  <v:f eqn="sum @8 21600 0"/>
1711  <v:f eqn="prod @7 21600 pixelHeight"/>
1712  <v:f eqn="sum @10 21600 0"/>
1713 </v:formulas>
1714 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1715 <o:lock v:ext="edit" aspectratio="t"/>
1716</v:shapetype><v:shape id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75"
1717 style='width:468pt;height:401.25pt;visibility:visible;mso-wrap-style:square'>
1718 <v:imagedata src="Combined%20refinement_files/image014.png" o:title=""/>
1719</v:shape><![endif]--><![if !vml]><img width=624 height=535
1720src="Combined%20refinement_files/image015.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1721
1722<p class=MsoNormal>If you set the focus on the plot (press a mouse button with
1723the cursor in the plot frame) and then press ‘<b style='mso-bidi-font-weight:
1724normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1725minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’,
1726the plot will be redrawn with q(=2<span style='font-family:Symbol'>p</span>/d)
1727as the x-axis putting both data sets on the same scale for easier comparison.</p>
1728
1729<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1730 id="Picture_x0020_15" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
1731 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1732 <v:imagedata src="Combined%20refinement_files/image016.png" o:title=""/>
1733</v:shape><![endif]--><![if !vml]><img width=624 height=535
1734src="Combined%20refinement_files/image017.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1735
1736<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1738mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
1739tree</span></b> now has two sets of <b style='mso-bidi-font-weight:normal'><span
1740style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1741mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
1742entries; they can be distinguished by their different data set names. I’ve
1743expanded the window so the entire data tree is shown here.</p>
1744
1745<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1746 id="Picture_x0020_16" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:312pt;
1747 height:445.5pt;visibility:visible;mso-wrap-style:square'>
1748 <v:imagedata src="Combined%20refinement_files/image018.png" o:title=""/>
1749</v:shape><![endif]--><![if !vml]><img width=416 height=594
1750src="Combined%20refinement_files/image018.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1751
1752<h2>Step 2. Enter the phase information for PbSO<sub>4</sub></h2>
1753
1754<p class=MsoNormal>Lead <span class=SpellE>sulphate</span> has the same
1755structure as BaSO<sub>4</sub>; we will start with the crystallographic
1756information given in <span class=SpellE>Wycoff</span> (“Crystal Structures Vol
17573, p 46). The space group is <b style='mso-bidi-font-weight:normal'><span
1758style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1759mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
1760(don’t forget the spaces between the axial fields) with a = <b
1761style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1762mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1763minor-latin'>8.480</span></b>, b = <b style='mso-bidi-font-weight:normal'><span
1764style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1765mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5.398</span></b>
1766and c = <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1768minor-latin'>6.958</span></b>. The coordinates given by <span class=SpellE>Wycoff</span>
1769are</p>
1770
1771<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
1772 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt;
1773 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
1774 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes;height:14.25pt'>
1775  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1776  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1777  <p class=MsoNormal align=center style='text-align:center'>Type</p>
1778  </td>
1779  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1780  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1781  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1782  <p class=MsoNormal align=center style='text-align:center'>X</p>
1783  </td>
1784  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1785  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1786  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1787  <p class=MsoNormal align=center style='text-align:center'>Y</p>
1788  </td>
1789  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1790  border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt:
1791  solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1792  <p class=MsoNormal align=center style='text-align:center'>Z</p>
1793  </td>
1794 </tr>
1795 <tr style='mso-yfti-irow:1;height:14.25pt'>
1796  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1797  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1798  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1799  <p class=MsoNormal align=center style='text-align:center'><span class=SpellE>Pb</span></p>
1800  </td>
1801  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1802  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1803  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1804  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1805  <p class=MsoNormal align=center style='text-align:center'>0.1882</p>
1806  </td>
1807  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1808  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1809  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1810  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1811  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1812  </td>
1813  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1814  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1815  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1816  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1817  <p class=MsoNormal align=center style='text-align:center'>0.167</p>
1818  </td>
1819 </tr>
1820 <tr style='mso-yfti-irow:2;height:14.25pt'>
1821  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1822  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1823  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1824  <p class=MsoNormal align=center style='text-align:center'>S</p>
1825  </td>
1826  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1827  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1828  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1829  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1830  <p class=MsoNormal align=center style='text-align:center'>0.063</p>
1831  </td>
1832  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1833  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1834  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1835  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1836  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1837  </td>
1838  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1839  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1840  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1841  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1842  <p class=MsoNormal align=center style='text-align:center'>0.686</p>
1843  </td>
1844 </tr>
1845 <tr style='mso-yfti-irow:3;height:14.25pt'>
1846  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1847  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1848  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1849  <p class=MsoNormal align=center style='text-align:center'>O</p>
1850  </td>
1851  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1852  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1853  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1854  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1855  <p class=MsoNormal align=center style='text-align:center'>-0.095</p>
1856  </td>
1857  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1858  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1859  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1860  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1861  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1862  </td>
1863  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1864  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1865  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1866  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1867  <p class=MsoNormal align=center style='text-align:center'>0.600</p>
1868  </td>
1869 </tr>
1870 <tr style='mso-yfti-irow:4;height:14.25pt'>
1871  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1872  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1873  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1874  <p class=MsoNormal align=center style='text-align:center'>O</p>
1875  </td>
1876  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1877  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1878  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1879  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1880  <p class=MsoNormal align=center style='text-align:center'>0.181</p>
1881  </td>
1882  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1883  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1884  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1885  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1886  <p class=MsoNormal align=center style='text-align:center'>0.25</p>
1887  </td>
1888  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1889  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1890  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1891  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1892  <p class=MsoNormal align=center style='text-align:center'>0.543</p>
1893  </td>
1894 </tr>
1895 <tr style='mso-yfti-irow:5;mso-yfti-lastrow:yes;height:14.25pt'>
1896  <td width=103 valign=top style='width:77.4pt;border:solid windowtext 1.0pt;
1897  border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt;
1898  padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1899  <p class=MsoNormal align=center style='text-align:center'>O</p>
1900  </td>
1901  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1902  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1903  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1904  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1905  <p class=MsoNormal align=center style='text-align:center'>0.085</p>
1906  </td>
1907  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1908  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1909  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1910  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1911  <p class=MsoNormal align=center style='text-align:center'>0.026</p>
1912  </td>
1913  <td width=103 valign=top style='width:77.4pt;border-top:none;border-left:
1914  none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt;
1915  mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt;
1916  mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt;height:14.25pt'>
1917  <p class=MsoNormal align=center style='text-align:center'>0.806</p>
1918  </td>
1919 </tr>
1920</table>
1921
1922<p class=MsoNormal>Begin by selecting <b style='mso-bidi-font-weight:normal'><span
1923style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1924mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add new phase</span></b>
1925in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1927minor-latin'>GSAS-II data tree</span></b> menu, use <b style='mso-bidi-font-weight:
1928normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1929minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PbSO4</span></b>
1930for the phase name and then fill in the space group and lattice parameters in
1931the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1933minor-latin'>General</span></b> tab of the <b style='mso-bidi-font-weight:normal'><span
1934style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1935mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1936for PbSO4</span></b> window. When done, you should have</p>
1937
1938<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1939 id="Picture_x0020_17" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
1940 height:272.25pt;visibility:visible;mso-wrap-style:square'>
1941 <v:imagedata src="Combined%20refinement_files/image019.png" o:title=""/>
1942</v:shape><![endif]--><![if !vml]><img width=624 height=363
1943src="Combined%20refinement_files/image020.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1944
1945<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
1946style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1947mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1948tab, select <b style='mso-bidi-font-weight:normal'><span style='font-family:
1949"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1950minor-latin;mso-bidi-theme-font:minor-latin'>Edit Atoms/Append</span></b> <b
1951style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1953minor-latin'>atom</span></b> 5 times to fill in sufficient blank atoms for this
1954structure. Then fill in the atom <b style='mso-bidi-font-weight:normal'><span
1955style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1956mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
1957and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1959minor-latin'>xyz</span></b> positions. When done, you should have</p>
1960
1961<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
1962style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18"
1963 o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;height:187.5pt;
1964 visibility:visible;mso-wrap-style:square'>
1965 <v:imagedata src="Combined%20refinement_files/image021.png" o:title=""/>
1966</v:shape><![endif]--><![if !vml]><img width=624 height=250
1967src="Combined%20refinement_files/image022.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
1968
1969<h2>Step 3. Add data to the phase</h2>
1970
1971<p class=MsoNormal>Next you have to select the powder patterns to be used for the
1972PbSO<sub>4</sub> phase. To start select the <b style='mso-bidi-font-weight:
1973normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1974minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
1975tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1976"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1977minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
1978window. Then select the <b style='mso-bidi-font-weight:normal'><span
1979style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1980mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add
1981powder histograms</span></b> menu item; select <span class=SpellE><b
1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1984minor-latin'>SetAll</span></b></span> to include both patterns and press <b
1985style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1987minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
1988style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1989mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase data
1990for PBSO4</span></b> window will list both patterns </p>
1991
1992<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1993 id="Picture_x0020_19" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:468pt;
1994 height:323.25pt;visibility:visible;mso-wrap-style:square'>
1995 <v:imagedata src="Combined%20refinement_files/image023.png" o:title=""/>
1996</v:shape><![endif]--><![if !vml]><img width=624 height=431
1997src="Combined%20refinement_files/image024.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
1998
1999<h2>Step 4. 1<sup>st</sup> Rietveld refinement</h2>
2000
2001<p class=MsoNormal>Now do a preliminary Rietveld refinement; GSAS-II will first
2002ask for a project file name. We assume <b style='mso-bidi-font-weight:normal'><span
2003style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2004mso-hansi-theme-font:minor-latin'>NXPbSO4</span></b>.gpx is used (don’t put in
2005the extension). The refinement will finish with Rwp~18% for the neutron data
2006and Rwp~41% for the X-ray pattern. Now look closely at the fit. The plot should
2007be in Q and with just one pattern selected (use ‘<b style='mso-bidi-font-weight:
2008normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2009minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>q</span></b>’
2010and ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2011mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2012minor-latin'>m</span></b>’ options on the plot to get there). Although the fit
2013is poor, the calculated peaks appear to be close to the right positions in the
2014x-ray pattern</p>
2015
2016<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2017 id="Picture_x0020_20" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2018 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2019 <v:imagedata src="Combined%20refinement_files/image025.png" o:title=""/>
2020</v:shape><![endif]--><![if !vml]><img width=624 height=535
2021src="Combined%20refinement_files/image026.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2022
2023<p class=MsoNormal><span class=GramE>but</span> are shifted to lower Q in the
2024neutron pattern.</p>
2025
2026<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2027 id="Picture_x0020_21" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2028 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2029 <v:imagedata src="Combined%20refinement_files/image027.png" o:title=""/>
2030</v:shape><![endif]--><![if !vml]><img width=624 height=535
2031src="Combined%20refinement_files/image028.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2032
2033<p class=MsoNormal>This is the result of thermal expansion of PbSO<sub>4</sub>
2034and the lower temperature used for the neutron data collection.</p>
2035
2036<h2>Step 5. Select some parameters and 2<sup>nd</sup> Rietveld refinement</h2>
2037
2038<p class=MsoNormal>To improve the refinement you should first select
2039the checkbox to <b
2040style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2041mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2042minor-latin'>Refine unit cell</span></b> in the <b style='mso-bidi-font-weight:
2043normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2044minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2045tab of the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2046"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2047minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b>
2048window and then select <b style='mso-bidi-font-weight:normal'><span
2049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2051in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2052mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2053minor-latin'>GSAS-II data tree</span></b> window. The x-ray <span class=SpellE>Rwp</span>
2054will improve (~38%) but the neutron <span class=SpellE>Rwp</span> will be a bit
2055worse (~20%) as the least squares seeks a global minimum.</p>
2056
2057<h2>Step 6. Allow for thermal expansion and 3<sup>rd</sup> Rietveld refinement</h2>
2058
2059<p class=MsoNormal>In GSAS-II there are explicit parameters for thermal
2060“strain”; find them in the <b style='mso-bidi-font-weight:normal'><span
2061style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2062mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2063tab in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2064"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2065minor-latin;mso-bidi-theme-font:minor-latin'>Phase data for PbSO4</span></b> window.
2066Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2067"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2068minor-latin'>PWDR PBSO4.CWN</span></b> entry for the neutron data. I’ve
2069expanded the window slightly to see everything</p>
2070
2071<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2072 id="Picture_x0020_22" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2073 height:323.25pt;visibility:visible;mso-wrap-style:square'>
2074 <v:imagedata src="Combined%20refinement_files/image029.png" o:title=""/>
2075</v:shape><![endif]--><![if !vml]><img width=624 height=431
2076src="Combined%20refinement_files/image030.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2077
2078<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
2079normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2080minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11</span></b>,
2081<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2082mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2083minor-latin'>D22</span></b> and <b style='mso-bidi-font-weight:normal'><span
2084style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2085mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>)
2086under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2087mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2088minor-latin'>Hydrostatic/Elastic strain</span></b> for refinement and do
2089another Rietveld refinement. There is immediate improvement for both data sets;
2090the neutron Rwp~15% and the x-ray Rwp~31%. Moreover, the peaks are in the right
2091places for both data sets, although the shapes aren’t right. We will deal with
2092them next.</p>
2093
2094<h2>Step 7. Crystallite size and <span class=SpellE>mustrain</span> selection
2095and 4<sup>th</sup> Rietveld refinement</h2>
2096
2097<p class=MsoNormal>The peak shapes are affected by sample broadening; the
2098relevant parameters are found in the <b style='mso-bidi-font-weight:normal'><span
2099style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2100mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2101tab of <b style='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'>Phase data for PbSO4</span></b> window. There is a set for each
2104powder pattern. However, the neutron data is of much lower resolution than the
2105x-ray data and is thus less sensitive to sample broadening effects. Select <span
2106class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2107"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2108minor-latin;mso-bidi-theme-font:minor-latin'>Cryst</span></b></span><b
2109style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2110mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2111minor-latin'>. size(</span></b><b style='mso-bidi-font-weight:normal'><span
2112style='font-family:Symbol;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
2113minor-latin'>m</span></b><b style='mso-bidi-font-weight:normal'><span
2114style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2115mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>m)</span></b>
2116and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2117style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2118mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span>
2119only for the x-ray data (2 parameters) and then do another Rietveld refinement.
2120The x-ray fit is significantly improved (Rwp~26%) while the neutron fit is
2121unchanged (Rwp~15%). Examine the two plots in detail; the neutron plot shows
2122mostly differences in peak intensity and the x-ray data shows differences in
2123peak positions.</p>
2124
2125<h2>Step 8. Structure and x-ray sample displacement and 5<sup>th</sup> Rietveld
2126refinement</h2>
2127
2128<p class=MsoNormal>The peak intensity differences in the neutron case are more
2129apparent than in the x-ray case because all atoms contribute about equally to
2130the neutron scattering, while the <span class=SpellE>Pb</span> atom dominates
2131the x-ray pattern. On the other hand, the sample position in a Bragg-Brentano
2132diffractometer is almost never properly located tangent to the focusing circle
2133and the sample position for something inside a cryostat on a neutron
2134diffractometer isn’t very well known either <span class=GramE>So</span> we’ll
2135refine these things next.</p>
2136
2137<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2138style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2139style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2140the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2141mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2142minor-latin'>PWDR PBSO4.XRA BANK 1</span></b> item in the <b style='mso-bidi-font-weight:
2143normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2144minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2145data tree</span></b> and select <b style='mso-bidi-font-weight:normal'><span
2146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2147mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2148Parameters</span></b>. Check <b style='mso-bidi-font-weight:normal'><span
2149style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2150mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2151displacement</span></b> for refinement and make sure <b style='mso-bidi-font-weight:
2152normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2153minor-latin;mso-hansi-theme-font:minor-latin'>Bragg-Brentano</span></b> is the <b
2154style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2155mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Diffractometer
2156type</span></b>.</p>
2157
2158<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2159style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2160style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2161the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2162mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2163minor-latin'>PWDR PbSO4.CWN Bank 1</span></b> item and select <b
2164style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2165mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2166minor-latin'>Sample Parameters</span></b>. Make sure Diffractometer type is <b
2167style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2168mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2169minor-latin'>Debye-<span class=SpellE>Scherrer</span></span></b> then change <b
2170style='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'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
2173normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2174minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
2175mm and check both <b style='mso-bidi-font-weight:normal'><span
2176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2177mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b>
2178&amp; <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'>Sample Y <span class=SpellE>displ</span>.</span></b> <span
2181class=GramE>parameters</span> for refinement. </p>
2182
2183<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2184style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2185style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2186<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2187mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2188minor-latin'>Phases/PbSO4</span></b> in the <b style='mso-bidi-font-weight:
2189normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2190minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2191data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2192style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2193mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2194tab. Double click the <b style='mso-bidi-font-weight:normal'><span
2195style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2196mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>refine</span></b>
2197column heading. Select <b style='mso-bidi-font-weight:normal'><span
2198style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2199mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2200and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2201mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2202minor-latin'>U</span></b> for refinement and press <b style='mso-bidi-font-weight:
2203normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2204minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.</p>
2205
2206<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
2207style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2208style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2209the Rietveld refinement. The fit improves on both patterns; <span class=SpellE>Rwp</span>=7.05%
2210for the neutron data and <span class=SpellE>Rwp</span>=12.09% for the x-ray
2211data.</p>
2212
2213<p class=MsoNormal>If you look at <b style='mso-bidi-font-weight:normal'><span
2214style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2215mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
2216Parameters</span></b> for the neutron pattern, you’ll see that the sample
2217position is about 2mm off in the X-direction &amp; 1mm off in the Y-direction.
2218Compare this to the X-ray data where the sample is displaced ~75&#956;m. Both
2219had a substantial effect on the fit.</p>
2220
2221<h2>Step 9. Instrument parameters <span class=Heading2Char><span
2222style='font-weight:normal'>a</span></span>nd 6<sup>th</sup> Rietveld refinement</h2>
2223
2224<p class=MsoNormal>Finally (perhaps), we can do the refinement of the <b
2225style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2226mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2227minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2228style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2229mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>
2230and &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2231mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2232minor-latin'>W</span></b> Gaussian profile parameters for both data sets. These
2233are found in the Instrument Parameters item under each <b style='mso-bidi-font-weight:
2234normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2235minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
2236entry in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2237"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2238minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>.
2239Don’t refine the x-ray or neutron <b style='mso-bidi-font-weight:normal'><span
2240style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2241mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Zero</span></b>,
2242that isn’t usually the problem if the instrument is reasonably well cared for
2243(zero calibration makes it 0.001<span style='font-family:Symbol;mso-ascii-font-family:
2244"Times New Roman";mso-hansi-font-family:"Times New Roman";mso-char-type:symbol;
2245mso-symbol-font-family:Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:
2246Symbol'>°</span></span> or better); we’ve already dealt with peak offset issues
2247by refining sample positions Additional changes to consider are to move the
2248lower limit on the x-ray and neutron data to just below the 1<sup>st</sup>
2249peak, set the upper limit to the gap just below the end of the neutron pattern.
2250With this the final <span class=SpellE>Rwp</span>=4.53% for the neutron data
2251and <span class=SpellE>Rwp</span>=10.99% for the x-ray data. The x-ray plot is</p>
2252
2253<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2254 id="Picture_x0020_23" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468pt;
2255 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2256 <v:imagedata src="Combined%20refinement_files/image031.png" o:title=""/>
2257</v:shape><![endif]--><![if !vml]><img width=624 height=535
2258src="Combined%20refinement_files/image032.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2259
2260<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
2261normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2262minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pan</span></b>
2263<span class=GramE>button</span> and repositioned the reflection tick marks;
2264they can be dragged anywhere with the mouse. The neutron pattern looks like</p>
2265
2266<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2267 id="Picture_x0020_24" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
2268 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2269 <v:imagedata src="Combined%20refinement_files/image033.png" o:title=""/>
2270</v:shape><![endif]--><![if !vml]><img width=624 height=535
2271src="Combined%20refinement_files/image034.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2272
2273<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
2274The NXPbSO4.lst file contains the complete refinement results (some lines have
2275been trimmed).</p>
2276
2277<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2278
2279<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>Refinement
2280results:<o:p></o:p></span></p>
2281
2282<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
2283
2284<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2285style='mso-spacerun:yes'> </span>Number of function calls: <span class=GramE>9<span
2286style='mso-spacerun:yes'>  </span>No</span>. of observations:<span
2287style='mso-spacerun:yes'>  </span>8870<span style='mso-spacerun:yes'> 
2288</span>No. of parameters:<span style='mso-spacerun:yes'>  </span>41<span
2289style='mso-spacerun:yes'>  </span><o:p></o:p></span></p>
2290
2291<p class=MsoNormal style='text-indent:.5in'><span style='font-size:8.0pt;
2292font-family:"Courier New"'>User rejected:<span style='mso-spacerun:yes'> 
2293</span><span class=GramE>0<span style='mso-spacerun:yes'>  </span>Sp</span>. <span
2294class=SpellE>gp</span>. <span class=GramE>extinct</span>:<span
2295style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2296
2297<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2298style='mso-spacerun:yes'> </span>Refinement time =<span
2299style='mso-spacerun:yes'>   </span>49.939s,<span style='mso-spacerun:yes'>  
2300</span>24.969s/cycle, for 2 cycles<o:p></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><span class=SpellE><span class=GramE>wR</span></span>
2304=<span style='mso-spacerun:yes'>    </span>6.71%, chi**2 =<span
2305style='mso-spacerun:yes'>      </span>45351.4, GOF =<span
2306style='mso-spacerun:yes'>   </span>2.27<o:p></o:p></span></p>
2307
2308<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2309
2310<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2311style='mso-spacerun:yes'> </span>Phases:<o:p></o:p></span></p>
2312
2313<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2314style='mso-spacerun:yes'> </span>Result for phase:<span
2315style='mso-spacerun:yes'>  </span>PbSO4<o:p></o:p></span></p>
2316
2317<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2318
2319<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2320style='mso-spacerun:yes'> </span>Reciprocal metric tensor: <o:p></o:p></span></p>
2321
2322<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2323style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2324style='mso-spacerun:yes'>            </span>A11<span
2325style='mso-spacerun:yes'>            </span>A22<span
2326style='mso-spacerun:yes'>            </span>A33<span
2327style='mso-spacerun:yes'>            </span>A12<span
2328style='mso-spacerun:yes'>            </span>A13<span
2329style='mso-spacerun:yes'>            </span>A23<o:p></o:p></span></p>
2330
2331<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2332style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
2333style='mso-spacerun:yes'>    </span>0.013905220<span
2334style='mso-spacerun:yes'>    </span>0.034311675<span
2335style='mso-spacerun:yes'>    </span>0.020643344<span
2336style='mso-spacerun:yes'>    </span>0.000000000<span
2337style='mso-spacerun:yes'>    </span>0.000000000<span
2338style='mso-spacerun:yes'>    </span>0.000000000<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><span class=SpellE><span class=GramE>esds</span></span><span
2342class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2343style='mso-spacerun:yes'>    </span>0.000000318<span
2344style='mso-spacerun:yes'>    </span>0.000000782<span
2345style='mso-spacerun:yes'>    </span>0.000000478<span
2346style='mso-spacerun:yes'>                                             </span><o:p></o:p></span></p>
2347
2348<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2349style='mso-spacerun:yes'> </span>New unit cell:<o:p></o:p></span></p>
2350
2351<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2352style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
2353style='mso-spacerun:yes'>           </span>a<span
2354style='mso-spacerun:yes'>           </span>b<span
2355style='mso-spacerun:yes'>       </span><span
2356style='mso-spacerun:yes'>    </span>c<span style='mso-spacerun:yes'>      
2357</span>alpha<span style='mso-spacerun:yes'>        </span>beta<span
2358style='mso-spacerun:yes'>       </span>gamma<span
2359style='mso-spacerun:yes'>      </span>Volume<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=GramE>values</span>:<span
2363style='mso-spacerun:yes'>    </span>8.480297<span style='mso-spacerun:yes'>   
2364</span>5.398574<span style='mso-spacerun:yes'>    </span>6.960012<span
2365style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
2366</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
2367style='mso-spacerun:yes'>     </span>318.640<o:p></o:p></span></p>
2368
2369<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2370style='mso-spacerun:yes'>  </span><span class=SpellE><span class=GramE>esds</span></span><span
2371class=GramE><span style='mso-spacerun:yes'>  </span>:</span><span
2372style='mso-spacerun:yes'>    </span>0.000097<span style='mso-spacerun:yes'>   
2373</span>0.000062<span style='mso-spacerun:yes'>    </span>0.000081<span
2374style='mso-spacerun:yes'>                                          
2375</span>0.007<o:p></o:p></span></p>
2376
2377<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2378
2379<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2380style='mso-spacerun:yes'> </span>Atoms:<o:p></o:p></span></p>
2381
2382<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2383style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
2384style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
2385</span>y<span style='mso-spacerun:yes'>         </span>z<span
2386style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
2387style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
2388style='mso-spacerun:yes'>     </span><o:p></o:p></span></p>
2389
2390<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>--------------------------------------------------------------------------------------<o:p></o:p></span></p>
2391
2392<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2393style='mso-spacerun:yes'>    </span>Pb1<span style='mso-spacerun:yes'>    
2394</span><span class=SpellE>Pb</span>:<o:p></o:p></span></p>
2395
2396<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2397style='mso-spacerun:yes'> </span><span class=GramE>values</span>: <span
2398style='mso-spacerun:yes'>  </span>0.18754<span style='mso-spacerun:yes'>  
2399</span>0.25000<span style='mso-spacerun:yes'>   </span>0.16717<span
2400style='mso-spacerun:yes'>   </span>1.000 0.02079<o:p></o:p></span></p>
2401
2402<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2403style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2404style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2405</span>0.00008<span style='mso-spacerun:yes'>             </span>0.00012<span
2406style='mso-spacerun:yes'>         </span>0.00023<o:p></o:p></span></p>
2407
2408<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2409style='mso-spacerun:yes'>     </span>S2<span style='mso-spacerun:yes'>     
2410</span>S:<o:p></o:p></span></p>
2411
2412<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2413style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2414style='mso-spacerun:yes'>   </span>0.06491<span style='mso-spacerun:yes'>  
2415</span>0.25000<span style='mso-spacerun:yes'>   </span>0.68347<span
2416style='mso-spacerun:yes'>   </span>1.000 0.00718<o:p></o:p></span></p>
2417
2418<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2419style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2420style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2421</span>0.00029<span style='mso-spacerun:yes'>             </span>0.00040<span
2422style='mso-spacerun:yes'>         </span>0.00056<o:p></o:p></span></p>
2423
2424<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2425style='mso-spacerun:yes'>     </span>O3<span style='mso-spacerun:yes'>     
2426</span>O:<o:p></o:p></span></p>
2427
2428<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2429style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2430style='mso-spacerun:yes'>  </span>-0.09302<span style='mso-spacerun:yes'>  
2431</span>0.25000<span style='mso-spacerun:yes'>   </span>0.59541<span
2432style='mso-spacerun:yes'>   </span>1.000 0.02513<o:p></o:p></span></p>
2433
2434<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2435style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2436style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2437</span>0.00021<span style='mso-spacerun:yes'>             </span>0.00022<span
2438style='mso-spacerun:yes'>         </span>0.00047<o:p></o:p></span></p>
2439
2440<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2441style='mso-spacerun:yes'>     </span>O4<span style='mso-spacerun:yes'>     
2442</span>O:<o:p></o:p></span></p>
2443
2444<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2445style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2446style='mso-spacerun:yes'>   </span>0.19366<span style='mso-spacerun:yes'>  
2447</span>0.25000<span style='mso-spacerun:yes'>   </span>0.54264<span
2448style='mso-spacerun:yes'>   </span>1.000 0.01767<o:p></o:p></span></p>
2449
2450<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2451style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2452style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2453</span>0.00020<span style='mso-spacerun:yes'>             </span>0.00026<span
2454style='mso-spacerun:yes'>         </span>0.00043<o:p></o:p></span></p>
2455
2456<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2457style='mso-spacerun:yes'>     </span>O5<span style='mso-spacerun:yes'>     
2458</span>O:<o:p></o:p></span></p>
2459
2460<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2461style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2462style='mso-spacerun:yes'>   </span>0.08086<span style='mso-spacerun:yes'>  
2463</span>0.02693<span style='mso-spacerun:yes'>   </span>0.80927<span
2464style='mso-spacerun:yes'>   </span>1.000 0.01729<o:p></o:p></span></p>
2465
2466<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2467style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2468style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2469</span>0.00013<span style='mso-spacerun:yes'>   </span>0.00018<span
2470style='mso-spacerun:yes'>   </span>0.00016<span
2471style='mso-spacerun:yes'>         </span>0.00030<o:p></o:p></span></p>
2472
2473<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2474
2475<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2476style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2477class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
2478histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.CWN Bank 1<o:p></o:p></span></p>
2479
2480<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2481
2482<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2483style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 3.91%, 5.31% on
2484198 reflections<o:p></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>Durbin-Watson statistic = 0.274<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>Bragg intensity sum = 4.43e+05<o:p></o:p></span></p>
2491
2492<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2493
2494<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2495style='mso-spacerun:yes'> </span>Hydrostatic/elastic strain: <o:p></o:p></span></p>
2496
2497<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2498style='mso-spacerun:yes'> </span><span class=GramE>name<span
2499style='mso-spacerun:yes'>  </span>:</span><span
2500style='mso-spacerun:yes'>         </span>D11<span
2501style='mso-spacerun:yes'>         </span>D22<span
2502style='mso-spacerun:yes'>         </span>D33<o:p></o:p></span></p>
2503
2504<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2505style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2506style='mso-spacerun:yes'>   </span>2.113e-05<span style='mso-spacerun:yes'>  
2507</span>6.043e-05<span style='mso-spacerun:yes'>   </span>3.373e-05<o:p></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><span class=GramE>sig</span><span
2511style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
2512</span>6.623e-07<span style='mso-spacerun:yes'>   </span>1.666e-06<span
2513style='mso-spacerun:yes'>   </span>1.027e-06<o:p></o:p></span></p>
2514
2515<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2516
2517<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2518style='mso-spacerun:yes'> </span>Phase:<span style='mso-spacerun:yes'>  </span><span
2519class=GramE>PbSO4<span style='mso-spacerun:yes'>  </span>in</span>
2520histogram:<span style='mso-spacerun:yes'>  </span>PWDR PBSO4.XRA Bank 1<o:p></o:p></span></p>
2521
2522<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2523
2524<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2525style='mso-spacerun:yes'> </span>Final refinement RF, RF^2 = 4.13%, 7.52% on
2526384 reflections<o:p></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>Durbin-Watson statistic = 0.591<o:p></o:p></span></p>
2530
2531<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2532style='mso-spacerun:yes'> </span>Bragg intensity sum = 1.62e+06<o:p></o:p></span></p>
2533
2534<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2535
2536<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2537style='mso-spacerun:yes'> </span>Size model:<span style='mso-spacerun:yes'>    
2538</span>isotropic equatorial:<span style='mso-spacerun:yes'>     </span>0.41766,
2539sig:<span style='mso-spacerun:yes'>  </span>0.1590 LG mix <span class=SpellE><span
2540class=GramE>coeff</span></span><span class=GramE>.:</span><span
2541style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
2542
2543<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2544
2545<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2546style='mso-spacerun:yes'> </span><span class=SpellE>Mustrain</span> model:
2547isotropic equatorial:<span style='mso-spacerun:yes'>      </span>2164.8,
2548sig:<span style='mso-spacerun:yes'>    </span>76.2 LG mix <span class=SpellE><span
2549class=GramE>coeff</span></span><span class=GramE>.:</span><span
2550style='mso-spacerun:yes'>      </span>1.0000<o:p></o:p></span></p>
2551
2552<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2553
2554<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2555style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2556</span>PWDR PBSO4.CWN Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2557</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>0<o:p></o:p></span></p>
2558
2559<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2560
2561<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2562style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2563
2564<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2565style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2566= 4.53% on 2870 observations in this histogram<o:p></o:p></span></p>
2567
2568<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2569style='mso-spacerun:yes'> </span>Other residuals: R = 3.82%, R-<span
2570class=SpellE>bkg</span> = 3.75%, <span class=SpellE>wR-bkg</span> = 4.53% <span
2571class=SpellE>wRmin</span> = 1.94%<o:p></o:p></span></p>
2572
2573<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2574style='mso-spacerun:yes'> </span>Instrument type:<span
2575style='mso-spacerun:yes'>  </span>Debye-<span class=SpellE>Scherrer</span><o:p></o:p></span></p>
2576
2577<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2578
2579<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2580style='mso-spacerun:yes'> </span>Sample Parameters:<o:p></o:p></span></p>
2581
2582<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2583style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2584style='mso-spacerun:yes'>         </span>Scale<span
2585style='mso-spacerun:yes'>    </span>Absorption<span
2586style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
2587style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
2588
2589<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2590style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
2591style='mso-spacerun:yes'>     </span>9189.5293<span
2592style='mso-spacerun:yes'>        </span>0.0000<span
2593style='mso-spacerun:yes'>     </span>3127.7042<span
2594style='mso-spacerun:yes'>      </span>139.4222<o:p></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><span class=GramE>sig</span><span
2598style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>      
2599</span>30.7115<span style='mso-spacerun:yes'>                    
2600</span>47.0350<span style='mso-spacerun:yes'>       </span>60.2256<o:p></o:p></span></p>
2601
2602<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2603
2604<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2605style='mso-spacerun:yes'> </span>Instrument Parameters:<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>names :</span><span
2609style='mso-spacerun:yes'>        </span>Bank<span
2610style='mso-spacerun:yes'>         </span>Lam<span style='mso-spacerun:yes'>   
2611</span><span class=SpellE>Polariz</span>.<span style='mso-spacerun:yes'>       
2612</span>SH/L<span style='mso-spacerun:yes'>           </span>U<span
2613style='mso-spacerun:yes'>           </span>V<o:p></o:p></span></p>
2614
2615<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2616style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2617style='mso-spacerun:yes'>    </span>1.000000<span style='mso-spacerun:yes'>   
2618</span>1.909000<span style='mso-spacerun:yes'>    </span>0.000000<span
2619style='mso-spacerun:yes'>    </span>0.002000<span style='mso-spacerun:yes'> 
2620</span>278.278442 -835.168970<o:p></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><span class=GramE>sig</span><span
2624style='mso-spacerun:yes'>   </span>:<span
2625style='mso-spacerun:yes'>                                                   
2626</span>5.905522<span style='mso-spacerun:yes'>   </span>13.306485<o:p></o:p></span></p>
2627
2628<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2629
2630<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2631style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2632
2633<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2634style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2635style='mso-spacerun:yes'>           </span>W<span
2636style='mso-spacerun:yes'>           </span>X<span
2637style='mso-spacerun:yes'>           </span>Y<span
2638style='mso-spacerun:yes'>        </span>Zero<o:p></o:p></span></p>
2639
2640<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2641style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2642style='mso-spacerun:yes'>  </span>818.353393<span style='mso-spacerun:yes'>   
2643</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<span
2644style='mso-spacerun:yes'>   </span>-0.001000<o:p></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><span class=GramE>sig</span><span
2648style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
2649</span>6.846250<span
2650style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
2651
2652<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2653
2654<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2655style='mso-spacerun:yes'> </span>Background function:<span
2656style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2657
2658<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2659style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2660style='mso-spacerun:yes'>      </span>221.8<span style='mso-spacerun:yes'>    
2661</span>36.03<span style='mso-spacerun:yes'>      </span>3.89<o:p></o:p></span></p>
2662
2663<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2664style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2665style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
2666</span>0.4588<span style='mso-spacerun:yes'>     </span>0.767<span
2667style='mso-spacerun:yes'>     </span>1.254<o:p></o:p></span></p>
2668
2669<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2670style='mso-spacerun:yes'> </span>Background sums: empirical 6.4e+05, Debye 0,
2671peaks 0, Total 6.4e+05<o:p></o:p></span></p>
2672
2673<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2674
2675<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2676style='mso-spacerun:yes'> </span>Histogram:<span style='mso-spacerun:yes'> 
2677</span>PWDR PBSO4.XRA Bank <span class=GramE>1<span style='mso-spacerun:yes'> 
2678</span>histogram</span> Id:<span style='mso-spacerun:yes'>  </span>1<o:p></o:p></span></p>
2679
2680<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'>======================================================================================<o:p></o:p></span></p>
2681
2682<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2683style='mso-spacerun:yes'> </span>PWDR histogram weight factor = 1.000<o:p></o:p></span></p>
2684
2685<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2686style='mso-spacerun:yes'> </span>Final refinement <span class=SpellE>wR</span>
2687= 11.00% on 6000 observations in this histogram<o:p></o:p></span></p>
2688
2689<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2690style='mso-spacerun:yes'> </span>Other residuals: R = 8.21%, R-<span
2691class=SpellE>bkg</span> = 8.17%, <span class=SpellE>wR-bkg</span> = 11.00% <span
2692class=SpellE>wRmin</span> = 4.94%<o:p></o:p></span></p>
2693
2694<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2695style='mso-spacerun:yes'> </span>Instrument type:<span
2696style='mso-spacerun:yes'>  </span>Bragg-Brentano<o:p></o:p></span></p>
2697
2698<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</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>Resonant form factors:<o:p></o:p></span></p>
2702
2703<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2704style='mso-spacerun:yes'> </span>Element:<span style='mso-spacerun:yes'>      
2705</span><span class=SpellE>Pb</span><span style='mso-spacerun:yes'>       
2706</span>S<span style='mso-spacerun:yes'>        </span>O<o:p></o:p></span></p>
2707
2708<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2709style='mso-spacerun:yes'> </span><span class=GramE>f</span>'<span
2710style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>  
2711</span>-4.078<span style='mso-spacerun:yes'>    </span>0.333<span
2712style='mso-spacerun:yes'>    </span>0.049<o:p></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><span class=GramE>f</span>&quot;<span
2716style='mso-spacerun:yes'>     </span>:<span style='mso-spacerun:yes'>   
2717</span>8.501<span style='mso-spacerun:yes'>    </span>0.557<span
2718style='mso-spacerun:yes'>    </span>0.032<o:p></o:p></span></p>
2719
2720<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2721
2722<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2723style='mso-spacerun:yes'> </span>Sample Parameters:<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>names :</span><span
2727style='mso-spacerun:yes'>         </span>Scale<span
2728style='mso-spacerun:yes'>         </span>Shift<span style='mso-spacerun:yes'> 
2729</span>Transparency<span style='mso-spacerun:yes'>    </span><span
2730class=SpellE>SurfRoughA</span><span style='mso-spacerun:yes'>    </span><span
2731class=SpellE>SurfRoughB</span><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>values</span>:<span
2735style='mso-spacerun:yes'>       </span>10.1966<span
2736style='mso-spacerun:yes'>       </span>76.8708<span
2737style='mso-spacerun:yes'>        </span>0.0000<span
2738style='mso-spacerun:yes'>        </span>0.0000<span
2739style='mso-spacerun:yes'>        </span>0.0000<o:p></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><span class=GramE>sig</span><span
2743style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
2744</span>0.0271<span style='mso-spacerun:yes'>        </span>0.6243<span
2745style='mso-spacerun:yes'>                                          </span><o:p></o:p></span></p>
2746
2747<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2748
2749<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2750style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
2751
2752<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2753style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
2754style='mso-spacerun:yes'>           </span>U<span
2755style='mso-spacerun:yes'>           </span>V<span
2756style='mso-spacerun:yes'>           </span>W<span
2757style='mso-spacerun:yes'>           </span>X<span
2758style='mso-spacerun:yes'>           </span>Y<span style='mso-spacerun:yes'>    
2759</span><span style='mso-spacerun:yes'>   </span>Zero<o:p></o:p></span></p>
2760
2761<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2762style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2763style='mso-spacerun:yes'>  </span>-17.638706<span style='mso-spacerun:yes'> 
2764</span>-18.652344<span style='mso-spacerun:yes'>   </span>16.038029<span
2765style='mso-spacerun:yes'>    </span>0.000000<span style='mso-spacerun:yes'>   
2766</span>0.000000<span style='mso-spacerun:yes'>    </span>0.000000<o:p></o:p></span></p>
2767
2768<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2769style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2770style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   
2771</span>0.560028<span style='mso-spacerun:yes'>    </span>1.188957<span
2772style='mso-spacerun:yes'>    </span>0.504758<span
2773style='mso-spacerun:yes'>                                    </span><o:p></o:p></span></p>
2774
2775<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
2776
2777<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2778style='mso-spacerun:yes'> </span>Background function:<span
2779style='mso-spacerun:yes'>  </span><span class=SpellE>chebyschev</span><o:p></o:p></span></p>
2780
2781<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2782style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
2783style='mso-spacerun:yes'>      </span>112.2<span style='mso-spacerun:yes'>     
2784</span>74.3<span style='mso-spacerun:yes'>     </span>67.68<o:p></o:p></span></p>
2785
2786<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2787style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
2788style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
2789style='mso-spacerun:yes'>  </span>0.8828<span style='mso-spacerun:yes'>   
2790</span>0.8594<span style='mso-spacerun:yes'>     </span>1.503<o:p></o:p></span></p>
2791
2792<p class=MsoNormal><span style='font-size:8.0pt;font-family:"Courier New"'><span
2793style='mso-spacerun:yes'> </span>Background sums: empirical 8.08e+05, Debye 0,
2794peaks 0, Total 8.08e+05</span><b><span style='font-size:9.0pt;font-family:"Courier New"'><o:p></o:p></span></b></p>
2795
2796<h2>Step 10. Fourier calculations and display</h2>
2797
2798<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
2799final processing steps is to extract a set of structure factors for each phase
2800in each powder pattern used in the calculation. These can be found in
2801Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
2802one for the x-ray data is</p>
2803
2804<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2805 id="Picture_x0020_25" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
2806 height:159pt;visibility:visible;mso-wrap-style:square'>
2807 <v:imagedata src="Combined%20refinement_files/image035.png" o:title=""/>
2808</v:shape><![endif]--><![if !vml]><img width=624 height=212
2809src="Combined%20refinement_files/image036.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2810
2811<p class=MsoNormal>I’ve widened the window so you can see all the columns that
2812are given. With the values of the structure factors and their phases we can now
2813construct density maps for both neutrons and x-rays.</p>
2814
2815<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2816style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2817style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2818<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2819mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2820minor-latin'>Phases/PbSO4</span></b> from the <b style='mso-bidi-font-weight:
2821normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2822minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
2823data tree</span></b>. In the <b style='mso-bidi-font-weight:normal'><span
2824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2825mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fourier map
2826controls</span></b> section near the bottom, select <b style='mso-bidi-font-weight:
2827normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2828minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fobs</span></b>
2829for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2830mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2831minor-latin'>Map type</span></b>.</p>
2832
2833<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2834style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2835style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2836<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2838minor-latin'>PWDR PBSO4.CWN: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2839normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2840minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2841set</span></b>.</p>
2842
2843<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2844style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2845style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2846<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2847mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2848minor-latin'>Compute/Fourier map</span></b> from the <b style='mso-bidi-font-weight:
2849normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2850minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2851menu. A map will immediately be calculated via fast Fourier transform
2852techniques. If the project is saved, this map will be included in the project
2853file. The console gives a few lines of output:</p>
2854
2855<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2856 id="Picture_x0020_26" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2857 height:71.25pt;visibility:visible;mso-wrap-style:square'>
2858 <v:imagedata src="Combined%20refinement_files/image037.png" o:title=""/>
2859</v:shape><![endif]--><![if !vml]><img width=624 height=95
2860src="Combined%20refinement_files/image038.png" v:shapes="Picture_x0020_26"><![endif]></span><span
2861class=GramE>and</span> the plot shows the structure (4 atoms) and a green dot
2862which is the highest density point in the map. NB: it might be hidden
2863underneath at atom.</p>
2864
2865<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2866style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2867style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2868<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2869mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2870minor-latin'>Draw Options</span></b> in the <b style='mso-bidi-font-weight:
2871normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2872minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
2873data for PbSO4</span></b> window. Note the additional controls that have
2874appeared</p>
2875
2876<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2877 id="Picture_x0020_28" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
2878 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2879 <v:imagedata src="Combined%20refinement_files/image039.png" o:title=""/>
2880</v:shape><![endif]--><![if !vml]><img width=624 height=337
2881src="Combined%20refinement_files/image040.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2882
2883<p class=MsoListParagraphCxSpMiddle>You can lower the contour level and then
2884rotate the drawing around (hold down left mouse button or the mouse wheel) to
2885see the neutron scattering density. It helps to reduce the van der Waals scale
2886to see the density underneath the atoms. You can also slide the structure (hold
2887down right mouse button) to put it where the density is drawn and turning the
2888mouse wheel controls the camera distance (e.g. zoom).</p>
2889
2890<p class=MsoListParagraphCxSpMiddle>Notice that the density (size of point –
2891really a small octahedron) is higher at the <span class=SpellE>Pb</span> atom
2892&amp; lowest for the S atom; these are in proportion to their neutron
2893scattering lengths.</p>
2894
2895<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2896style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2897style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
2898let’s try the same thing for the x-ray data. Select 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'>General</span></b>
2901tab in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2902mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2903minor-latin'>Phase data for PbSO4</span></b> window. Choose <b
2904style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2905mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2906minor-latin'>PWDR PBSO4.XRA: BANK1</span></b> for the <b style='mso-bidi-font-weight:
2907normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2908minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Reflection
2909set</span></b>. Then select <b style='mso-bidi-font-weight:normal'><span
2910style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2911mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Fourier
2912map</span></b> from the <b style='mso-bidi-font-weight:normal'><span
2913style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2914mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2915menu. A map will be immediately calculated; this will replace the neutron map
2916with the newly made x-ray map. If the project is saved then this map will be in
2917the project. The plot will be redrawn showing the atoms and a small green dot.</p>
2918
2919<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2920style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2921style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Again
2922select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2923mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2924minor-latin'>Draw Options</span></b> tab, adjust the <b style='mso-bidi-font-weight:
2925normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2926minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Contour
2927level</span></b> and move the drawing around to your liking.</p>
2928
2929<p class=MsoListParagraphCxSpLast>This time only the <span class=SpellE>Pb</span>
2930atoms can be seen in the density map, the S atoms are barely visible at the
2931lower contour level setting and the O atoms are almost invisible. This is also
2932expected based on the relative x-ray scattering power of these atoms; Pb with
293382 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
2934and O (8 e<sup>-</sup>).</p>
2935
2936</div>
2937
2938</body>
2939
2940</html>
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