source: Tutorials/CFjadarite/Charge Flipping in GSAS.htm @ 1718

Last change on this file since 1718 was 1718, checked in by vondreele, 9 years ago

updating images in tutorials
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408   Name="Intense Quote"/>
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414  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
415  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
416  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
417  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
418  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
419  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
420  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
421  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
422  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
487  <w:LsdException Locked="false" Priority="19" QFormat="true"
488   Name="Subtle Emphasis"/>
489  <w:LsdException Locked="false" Priority="21" QFormat="true"
490   Name="Intense Emphasis"/>
491  <w:LsdException Locked="false" Priority="31" QFormat="true"
492   Name="Subtle Reference"/>
493  <w:LsdException Locked="false" Priority="32" QFormat="true"
494   Name="Intense Reference"/>
495  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
496  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
497   UnhideWhenUsed="true" Name="Bibliography"/>
498  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
499   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
500  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
501  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
502  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
503  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
504  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
505  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
506  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
507  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
508  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
509  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
510  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
511  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
512  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
513  <w:LsdException Locked="false" Priority="46"
514   Name="Grid Table 1 Light Accent 1"/>
515  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
516  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
517  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
518  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
519  <w:LsdException Locked="false" Priority="51"
520   Name="Grid Table 6 Colorful Accent 1"/>
521  <w:LsdException Locked="false" Priority="52"
522   Name="Grid Table 7 Colorful Accent 1"/>
523  <w:LsdException Locked="false" Priority="46"
524   Name="Grid Table 1 Light Accent 2"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
529  <w:LsdException Locked="false" Priority="51"
530   Name="Grid Table 6 Colorful Accent 2"/>
531  <w:LsdException Locked="false" Priority="52"
532   Name="Grid Table 7 Colorful Accent 2"/>
533  <w:LsdException Locked="false" Priority="46"
534   Name="Grid Table 1 Light Accent 3"/>
535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
539  <w:LsdException Locked="false" Priority="51"
540   Name="Grid Table 6 Colorful Accent 3"/>
541  <w:LsdException Locked="false" Priority="52"
542   Name="Grid Table 7 Colorful Accent 3"/>
543  <w:LsdException Locked="false" Priority="46"
544   Name="Grid Table 1 Light Accent 4"/>
545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
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556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
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558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
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560   Name="Grid Table 6 Colorful Accent 5"/>
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562   Name="Grid Table 7 Colorful Accent 5"/>
563  <w:LsdException Locked="false" Priority="46"
564   Name="Grid Table 1 Light Accent 6"/>
565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
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567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
569  <w:LsdException Locked="false" Priority="51"
570   Name="Grid Table 6 Colorful Accent 6"/>
571  <w:LsdException Locked="false" Priority="52"
572   Name="Grid Table 7 Colorful Accent 6"/>
573  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
574  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
575  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
576  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
577  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
578  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
579  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
580  <w:LsdException Locked="false" Priority="46"
581   Name="List Table 1 Light Accent 1"/>
582  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
583  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
584  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
585  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
586  <w:LsdException Locked="false" Priority="51"
587   Name="List Table 6 Colorful Accent 1"/>
588  <w:LsdException Locked="false" Priority="52"
589   Name="List Table 7 Colorful Accent 1"/>
590  <w:LsdException Locked="false" Priority="46"
591   Name="List Table 1 Light Accent 2"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
596  <w:LsdException Locked="false" Priority="51"
597   Name="List Table 6 Colorful Accent 2"/>
598  <w:LsdException Locked="false" Priority="52"
599   Name="List Table 7 Colorful Accent 2"/>
600  <w:LsdException Locked="false" Priority="46"
601   Name="List Table 1 Light Accent 3"/>
602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
606  <w:LsdException Locked="false" Priority="51"
607   Name="List Table 6 Colorful Accent 3"/>
608  <w:LsdException Locked="false" Priority="52"
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610  <w:LsdException Locked="false" Priority="46"
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612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
616  <w:LsdException Locked="false" Priority="51"
617   Name="List Table 6 Colorful Accent 4"/>
618  <w:LsdException Locked="false" Priority="52"
619   Name="List Table 7 Colorful Accent 4"/>
620  <w:LsdException Locked="false" Priority="46"
621   Name="List Table 1 Light Accent 5"/>
622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
626  <w:LsdException Locked="false" Priority="51"
627   Name="List Table 6 Colorful Accent 5"/>
628  <w:LsdException Locked="false" Priority="52"
629   Name="List Table 7 Colorful Accent 5"/>
630  <w:LsdException Locked="false" Priority="46"
631   Name="List Table 1 Light Accent 6"/>
632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
636  <w:LsdException Locked="false" Priority="51"
637   Name="List Table 6 Colorful Accent 6"/>
638  <w:LsdException Locked="false" Priority="52"
639   Name="List Table 7 Colorful Accent 6"/>
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780        margin-bottom:15.0pt;
781        margin-left:0in;
782        mso-pagination:widow-orphan;
783        font-size:26.0pt;
784        font-family:"Cambria",serif;
785        mso-fareast-font-family:"Times New Roman";
786        mso-fareast-theme-font:minor-fareast;
787        mso-bidi-font-family:"Times New Roman";
788        color:#17365D;
789        letter-spacing:.25pt;}
790a:link, span.MsoHyperlink
791        {mso-style-noshow:yes;
792        mso-style-priority:99;
793        color:blue;
794        text-decoration:underline;
795        text-underline:single;}
796a:visited, span.MsoHyperlinkFollowed
797        {mso-style-noshow:yes;
798        mso-style-priority:99;
799        color:purple;
800        text-decoration:underline;
801        text-underline:single;}
802p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
803        {mso-style-noshow:yes;
804        mso-style-priority:99;
805        mso-style-link:"Document Map Char";
806        margin:0in;
807        margin-bottom:.0001pt;
808        mso-pagination:widow-orphan;
809        font-size:8.0pt;
810        font-family:"Tahoma",sans-serif;
811        mso-fareast-font-family:"Times New Roman";
812        mso-fareast-theme-font:minor-fareast;}
813p
814        {mso-style-noshow:yes;
815        mso-style-priority:99;
816        mso-margin-top-alt:auto;
817        margin-right:0in;
818        mso-margin-bottom-alt:auto;
819        margin-left:0in;
820        mso-pagination:widow-orphan;
821        font-size:12.0pt;
822        font-family:"Times New Roman",serif;
823        mso-fareast-font-family:"Times New Roman";
824        mso-fareast-theme-font:minor-fareast;}
825pre
826        {mso-style-noshow:yes;
827        mso-style-priority:99;
828        mso-style-link:"HTML Preformatted Char";
829        margin:0in;
830        margin-bottom:.0001pt;
831        mso-pagination:widow-orphan;
832        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;
833        font-size:10.0pt;
834        font-family:"Courier New";
835        mso-fareast-font-family:"Times New Roman";
836        mso-fareast-theme-font:minor-fareast;}
837p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
838        {mso-style-noshow:yes;
839        mso-style-priority:99;
840        mso-style-link:"Balloon Text Char";
841        margin:0in;
842        margin-bottom:.0001pt;
843        mso-pagination:widow-orphan;
844        font-size:8.0pt;
845        font-family:"Tahoma",sans-serif;
846        mso-fareast-font-family:"Times New Roman";
847        mso-fareast-theme-font:minor-fareast;}
848span.MsoPlaceholderText
849        {mso-style-noshow:yes;
850        mso-style-priority:99;
851        mso-style-unhide:no;
852        color:gray;}
853p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
854        {mso-style-noshow:yes;
855        mso-style-priority:1;
856        mso-style-unhide:no;
857        mso-style-qformat:yes;
858        margin:0in;
859        margin-bottom:.0001pt;
860        mso-pagination:widow-orphan;
861        font-size:12.0pt;
862        font-family:"Times New Roman",serif;
863        mso-fareast-font-family:"Times New Roman";
864        mso-fareast-theme-font:minor-fareast;}
865p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
866        {mso-style-noshow:yes;
867        mso-style-priority:34;
868        mso-style-unhide:no;
869        mso-style-qformat:yes;
870        margin-top:0in;
871        margin-right:0in;
872        margin-bottom:0in;
873        margin-left:.5in;
874        margin-bottom:.0001pt;
875        mso-pagination:widow-orphan;
876        font-size:12.0pt;
877        font-family:"Times New Roman",serif;
878        mso-fareast-font-family:"Times New Roman";
879        mso-fareast-theme-font:minor-fareast;}
880span.MsoIntenseReference
881        {mso-style-priority:32;
882        mso-style-unhide:no;
883        mso-style-qformat:yes;
884        font-variant:small-caps;
885        color:#C0504D;
886        letter-spacing:.25pt;
887        font-weight:bold;
888        text-decoration:underline;
889        text-underline:single;}
890span.Heading1Char
891        {mso-style-name:"Heading 1 Char";
892        mso-style-priority:9;
893        mso-style-unhide:no;
894        mso-style-locked:yes;
895        mso-style-link:"Heading 1";
896        font-family:"Times New Roman",serif;
897        mso-ascii-font-family:"Times New Roman";
898        mso-hansi-font-family:"Times New Roman";
899        mso-bidi-font-family:"Times New Roman";
900        font-weight:bold;}
901span.Heading2Char
902        {mso-style-name:"Heading 2 Char";
903        mso-style-noshow:yes;
904        mso-style-priority:9;
905        mso-style-unhide:no;
906        mso-style-locked:yes;
907        mso-style-link:"Heading 2";
908        font-family:"Times New Roman",serif;
909        mso-ascii-font-family:"Times New Roman";
910        mso-hansi-font-family:"Times New Roman";
911        mso-bidi-font-family:"Times New Roman";
912        font-weight:bold;}
913span.Heading3Char
914        {mso-style-name:"Heading 3 Char";
915        mso-style-noshow:yes;
916        mso-style-priority:9;
917        mso-style-unhide:no;
918        mso-style-locked:yes;
919        mso-style-link:"Heading 3";
920        font-family:"Times New Roman",serif;
921        mso-ascii-font-family:"Times New Roman";
922        mso-hansi-font-family:"Times New Roman";
923        mso-bidi-font-family:"Times New Roman";
924        font-weight:bold;}
925span.Heading4Char
926        {mso-style-name:"Heading 4 Char";
927        mso-style-noshow:yes;
928        mso-style-priority:9;
929        mso-style-unhide:no;
930        mso-style-locked:yes;
931        mso-style-link:"Heading 4";
932        font-family:"Cambria",serif;
933        mso-ascii-font-family:Cambria;
934        mso-hansi-font-family:Cambria;
935        color:#4F81BD;
936        font-weight:bold;
937        font-style:italic;}
938span.Heading5Char
939        {mso-style-name:"Heading 5 Char";
940        mso-style-noshow:yes;
941        mso-style-priority:9;
942        mso-style-unhide:no;
943        mso-style-locked:yes;
944        mso-style-link:"Heading 5";
945        font-family:"Times New Roman",serif;
946        mso-ascii-font-family:"Times New Roman";
947        mso-hansi-font-family:"Times New Roman";
948        mso-bidi-font-family:"Times New Roman";
949        color:#4F4FFF;
950        font-weight:bold;}
951span.HTMLPreformattedChar
952        {mso-style-name:"HTML Preformatted Char";
953        mso-style-noshow:yes;
954        mso-style-priority:99;
955        mso-style-unhide:no;
956        mso-style-locked:yes;
957        mso-style-link:"HTML Preformatted";
958        font-family:"Courier New";
959        mso-ascii-font-family:"Courier New";
960        mso-hansi-font-family:"Courier New";
961        mso-bidi-font-family:"Courier New";}
962span.TitleChar
963        {mso-style-name:"Title Char";
964        mso-style-priority:10;
965        mso-style-unhide:no;
966        mso-style-locked:yes;
967        mso-style-link:Title;
968        font-family:"Cambria",serif;
969        mso-ascii-font-family:Cambria;
970        mso-hansi-font-family:Cambria;
971        color:#17365D;
972        letter-spacing:.25pt;}
973span.DocumentMapChar
974        {mso-style-name:"Document Map Char";
975        mso-style-noshow:yes;
976        mso-style-priority:99;
977        mso-style-unhide:no;
978        mso-style-locked:yes;
979        mso-style-link:"Document Map";
980        font-family:"Tahoma",sans-serif;
981        mso-ascii-font-family:Tahoma;
982        mso-hansi-font-family:Tahoma;
983        mso-bidi-font-family:Tahoma;}
984span.BalloonTextChar
985        {mso-style-name:"Balloon Text Char";
986        mso-style-noshow:yes;
987        mso-style-priority:99;
988        mso-style-unhide:no;
989        mso-style-locked:yes;
990        mso-style-link:"Balloon Text";
991        font-family:"Tahoma",sans-serif;
992        mso-ascii-font-family:Tahoma;
993        mso-hansi-font-family:Tahoma;
994        mso-bidi-font-family:Tahoma;}
995p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst
996        {mso-style-name:msotitlecxspfirst;
997        mso-style-noshow:yes;
998        mso-style-priority:99;
999        mso-style-unhide:no;
1000        margin:0in;
1001        margin-bottom:.0001pt;
1002        mso-pagination:widow-orphan;
1003        font-size:26.0pt;
1004        font-family:"Cambria",serif;
1005        mso-fareast-font-family:"Times New Roman";
1006        mso-fareast-theme-font:minor-fareast;
1007        mso-bidi-font-family:"Times New Roman";
1008        color:#17365D;
1009        letter-spacing:.25pt;}
1010p.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle
1011        {mso-style-name:msotitlecxspmiddle;
1012        mso-style-noshow:yes;
1013        mso-style-priority:99;
1014        mso-style-unhide:no;
1015        margin:0in;
1016        margin-bottom:.0001pt;
1017        mso-pagination:widow-orphan;
1018        font-size:26.0pt;
1019        font-family:"Cambria",serif;
1020        mso-fareast-font-family:"Times New Roman";
1021        mso-fareast-theme-font:minor-fareast;
1022        mso-bidi-font-family:"Times New Roman";
1023        color:#17365D;
1024        letter-spacing:.25pt;}
1025p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast
1026        {mso-style-name:msotitlecxsplast;
1027        mso-style-noshow:yes;
1028        mso-style-priority:99;
1029        mso-style-unhide:no;
1030        margin-top:0in;
1031        margin-right:0in;
1032        margin-bottom:15.0pt;
1033        margin-left:0in;
1034        mso-pagination:widow-orphan;
1035        font-size:26.0pt;
1036        font-family:"Cambria",serif;
1037        mso-fareast-font-family:"Times New Roman";
1038        mso-fareast-theme-font:minor-fareast;
1039        mso-bidi-font-family:"Times New Roman";
1040        color:#17365D;
1041        letter-spacing:.25pt;}
1042p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
1043        {mso-style-name:msolistparagraphcxspfirst;
1044        mso-style-noshow:yes;
1045        mso-style-priority:99;
1046        mso-style-unhide:no;
1047        margin-top:0in;
1048        margin-right:0in;
1049        margin-bottom:0in;
1050        margin-left:.5in;
1051        margin-bottom:.0001pt;
1052        mso-pagination:widow-orphan;
1053        font-size:12.0pt;
1054        font-family:"Times New Roman",serif;
1055        mso-fareast-font-family:"Times New Roman";
1056        mso-fareast-theme-font:minor-fareast;}
1057p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
1058        {mso-style-name:msolistparagraphcxspmiddle;
1059        mso-style-noshow:yes;
1060        mso-style-priority:99;
1061        mso-style-unhide:no;
1062        margin-top:0in;
1063        margin-right:0in;
1064        margin-bottom:0in;
1065        margin-left:.5in;
1066        margin-bottom:.0001pt;
1067        mso-pagination:widow-orphan;
1068        font-size:12.0pt;
1069        font-family:"Times New Roman",serif;
1070        mso-fareast-font-family:"Times New Roman";
1071        mso-fareast-theme-font:minor-fareast;}
1072p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
1073        {mso-style-name:msolistparagraphcxsplast;
1074        mso-style-noshow:yes;
1075        mso-style-priority:99;
1076        mso-style-unhide:no;
1077        margin-top:0in;
1078        margin-right:0in;
1079        margin-bottom:0in;
1080        margin-left:.5in;
1081        margin-bottom:.0001pt;
1082        mso-pagination:widow-orphan;
1083        font-size:12.0pt;
1084        font-family:"Times New Roman",serif;
1085        mso-fareast-font-family:"Times New Roman";
1086        mso-fareast-theme-font:minor-fareast;}
1087p.msochpdefault, li.msochpdefault, div.msochpdefault
1088        {mso-style-name:msochpdefault;
1089        mso-style-noshow:yes;
1090        mso-style-priority:99;
1091        mso-style-unhide:no;
1092        mso-margin-top-alt:auto;
1093        margin-right:0in;
1094        mso-margin-bottom-alt:auto;
1095        margin-left:0in;
1096        mso-pagination:widow-orphan;
1097        font-size:10.0pt;
1098        font-family:"Calibri",sans-serif;
1099        mso-fareast-font-family:"Times New Roman";
1100        mso-fareast-theme-font:minor-fareast;
1101        mso-bidi-font-family:Calibri;}
1102span.SpellE
1103        {mso-style-name:"";
1104        mso-spl-e:yes;}
1105span.GramE
1106        {mso-style-name:"";
1107        mso-gram-e:yes;}
1108.MsoChpDefault
1109        {mso-style-type:export-only;
1110        mso-default-props:yes;
1111        font-size:10.0pt;
1112        mso-ansi-font-size:10.0pt;
1113        mso-bidi-font-size:10.0pt;
1114        font-family:"Calibri",sans-serif;
1115        mso-ascii-font-family:Calibri;
1116        mso-hansi-font-family:Calibri;
1117        mso-bidi-font-family:Calibri;}
1118@page WordSection1
1119        {size:8.5in 11.0in;
1120        margin:1.0in 1.0in 1.0in 1.0in;
1121        mso-header-margin:.5in;
1122        mso-footer-margin:.5in;
1123        mso-paper-source:0;}
1124div.WordSection1
1125        {page:WordSection1;}
1126 /* List Definitions */
1127 @list l0
1128        {mso-list-id:82917343;
1129        mso-list-type:hybrid;
1130        mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1131@list l0:level1
1132        {mso-level-tab-stop:none;
1133        mso-level-number-position:left;
1134        margin-left:.75in;
1135        text-indent:-.25in;}
1136@list l0:level2
1137        {mso-level-number-format:alpha-lower;
1138        mso-level-tab-stop:none;
1139        mso-level-number-position:left;
1140        margin-left:1.25in;
1141        text-indent:-.25in;}
1142@list l0:level3
1143        {mso-level-number-format:roman-lower;
1144        mso-level-tab-stop:none;
1145        mso-level-number-position:right;
1146        margin-left:1.75in;
1147        text-indent:-9.0pt;}
1148@list l0:level4
1149        {mso-level-tab-stop:none;
1150        mso-level-number-position:left;
1151        margin-left:2.25in;
1152        text-indent:-.25in;}
1153@list l0:level5
1154        {mso-level-number-format:alpha-lower;
1155        mso-level-tab-stop:none;
1156        mso-level-number-position:left;
1157        margin-left:2.75in;
1158        text-indent:-.25in;}
1159@list l0:level6
1160        {mso-level-number-format:roman-lower;
1161        mso-level-tab-stop:none;
1162        mso-level-number-position:right;
1163        margin-left:3.25in;
1164        text-indent:-9.0pt;}
1165@list l0:level7
1166        {mso-level-tab-stop:none;
1167        mso-level-number-position:left;
1168        margin-left:3.75in;
1169        text-indent:-.25in;}
1170@list l0:level8
1171        {mso-level-number-format:alpha-lower;
1172        mso-level-tab-stop:none;
1173        mso-level-number-position:left;
1174        margin-left:4.25in;
1175        text-indent:-.25in;}
1176@list l0:level9
1177        {mso-level-number-format:roman-lower;
1178        mso-level-tab-stop:none;
1179        mso-level-number-position:right;
1180        margin-left:4.75in;
1181        text-indent:-9.0pt;}
1182@list l1
1183        {mso-list-id:236667377;
1184        mso-list-type:hybrid;
1185        mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1186@list l1:level1
1187        {mso-level-tab-stop:none;
1188        mso-level-number-position:left;
1189        margin-left:.75in;
1190        text-indent:-.25in;}
1191@list l1:level2
1192        {mso-level-number-format:alpha-lower;
1193        mso-level-tab-stop:none;
1194        mso-level-number-position:left;
1195        margin-left:1.25in;
1196        text-indent:-.25in;}
1197@list l1:level3
1198        {mso-level-number-format:roman-lower;
1199        mso-level-tab-stop:none;
1200        mso-level-number-position:right;
1201        margin-left:1.75in;
1202        text-indent:-9.0pt;}
1203@list l1:level4
1204        {mso-level-tab-stop:none;
1205        mso-level-number-position:left;
1206        margin-left:2.25in;
1207        text-indent:-.25in;}
1208@list l1:level5
1209        {mso-level-number-format:alpha-lower;
1210        mso-level-tab-stop:none;
1211        mso-level-number-position:left;
1212        margin-left:2.75in;
1213        text-indent:-.25in;}
1214@list l1:level6
1215        {mso-level-number-format:roman-lower;
1216        mso-level-tab-stop:none;
1217        mso-level-number-position:right;
1218        margin-left:3.25in;
1219        text-indent:-9.0pt;}
1220@list l1:level7
1221        {mso-level-tab-stop:none;
1222        mso-level-number-position:left;
1223        margin-left:3.75in;
1224        text-indent:-.25in;}
1225@list l1:level8
1226        {mso-level-number-format:alpha-lower;
1227        mso-level-tab-stop:none;
1228        mso-level-number-position:left;
1229        margin-left:4.25in;
1230        text-indent:-.25in;}
1231@list l1:level9
1232        {mso-level-number-format:roman-lower;
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1516-->
1517</style>
1518<!--[if gte mso 10]>
1519<style>
1520 /* Style Definitions */
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1535<![endif]--><!--[if gte mso 9]><xml>
1536 <o:shapedefaults v:ext="edit" spidmax="1026"/>
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1540 </o:shapelayout></xml><![endif]-->
1541</head>
1542
1543<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1544
1545<div class=WordSection1>
1546
1547<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge flipping in
1548GSAS-II<o:p></o:p></span></h1>
1549
1550<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
1551
1552<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
1553of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
1554diffraction data via charge flipping. This structure was originally solved by
1555Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
1556
1557<p class=MsoNormal>If you have not done so already, <a
1558href="Starting%20GSAS.htm">start GSAS-II</a> and open the GSAS-II project file
1559(I called it <span class=SpellE>jadarite.gpx</span>) you saved from the second
1560part of the <a href="Fit%20Peaks.htm#kryptonite_peak_fit">peak fitting-indexing
1561exercise</a>. If you didn’t do that exercise, do it now.</p>
1562
1563<h2>Step 1. Setup for Pawley refinement</h2>
1564
1565<p class=MsoNormal>There are a number of steps that must be done in preparation
1566for a Pawley refinement after having completed the unit cell indexing and new
1567phase creation. These cover two things: one is to prepare the powder pattern
1568(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1569
1570<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1571style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1572style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1573<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1575in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1576region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
1577Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1578mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1579symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively
1580clear of peaks and makes a good place to end the calculations with a reflection
1581set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
1582normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1583minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span
1584class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1585"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1586minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the
1587exact d-spacing (0.9945Å) using the mouse cursor on the plot.</p>
1588
1589<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1590style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1591style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1592<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1593mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1594Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1595style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1596mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1599profile</span></b> to recover the default values. The peak fitting done earlier
1600is over a much more limited range of 2<span style='font-family:Symbol;
1601mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1602mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1603symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
1604not extrapolate well over the wider range to be used in the Pawley refinement.
1605We will refine them again later.</p>
1606
1607<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1608style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1609style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1610<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1611mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
1612Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
1613normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1614minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
1615
1616<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1617style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1618style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1619to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1620mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1621to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1622"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1623minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1624normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1625minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1626box and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight:
1627normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1628minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
1629box.</p>
1630
1631<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
1632style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1633mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
1634
1635<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1636 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1637 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1638 <v:stroke joinstyle="miter"/>
1639 <v:formulas>
1640  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1641  <v:f eqn="sum @0 1 0"/>
1642  <v:f eqn="sum 0 0 @1"/>
1643  <v:f eqn="prod @2 1 2"/>
1644  <v:f eqn="prod @3 21600 pixelWidth"/>
1645  <v:f eqn="prod @3 21600 pixelHeight"/>
1646  <v:f eqn="sum @0 0 1"/>
1647  <v:f eqn="prod @6 1 2"/>
1648  <v:f eqn="prod @7 21600 pixelWidth"/>
1649  <v:f eqn="sum @8 21600 0"/>
1650  <v:f eqn="prod @7 21600 pixelHeight"/>
1651  <v:f eqn="sum @10 21600 0"/>
1652 </v:formulas>
1653 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1654 <o:lock v:ext="edit" aspectratio="t"/>
1655</v:shapetype><v:shape id="_x0000_i1047" type="#_x0000_t75" style='width:542.25pt;
1656 height:356.25pt;visibility:visible;mso-wrap-style:square'>
1657 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/>
1658</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
1659src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
1660
1661<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1663mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1664for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
1665style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1666mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
1667dialog box will appear</p>
1668
1669<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1670 id="Picture_x0020_2" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;
1671 height:252pt;visibility:visible;mso-wrap-style:square'>
1672 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/>
1673</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
1674src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1675
1676<p class=MsoNormal>Select either choice; the desired data set will be added to
1677this phase for analysis. The data tab now shows the new data set; check the <b
1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
1680button to see the full information</p>
1681
1682<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1683 id="Picture_x0020_25" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;
1684 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1685 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/>
1686</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=535
1687src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
1688
1689<p class=MsoNormal>I’ve stretched the window slightly to see the entire
1690contents. This is the location for all the phase dependent parameters for this
1691histogram. Notice that it includes phase fraction, size &amp; <span
1692class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
1693and extinction corrections. The <span class=SpellE>Babinet</span> correction is
1694intended for protein work where a significant region of the structure is
1695disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
1696surfaces</p>
1697
1698<p class=MsoNormal><span class=GramE>and</span> preferred orientation
1699correction curves.</p>
1700
1701<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1702style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1703mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1704empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
1705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1706mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
1707makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1708normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1709minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
1710The table should list reflections 0-629. Select and check the <b
1711style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1712mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1713column using the same technique you used for the peak list. </p>
1714
1715<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1716 id="Picture_x0020_4" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:375pt;
1717 height:225pt;visibility:visible;mso-wrap-style:square'>
1718 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/>
1719</v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300
1720src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1721
1722<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
1723you didn’t skip a step as it might not work correctly if you did.</p>
1724
1725<h2>Step 2 Pawley refinement</h2>
1726
1727<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1728normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1729minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1730the main GSAS-II data tree window. Before it begins a backup of the project
1731file is made; the name will be jadarite.bck0.gpx. It can be used to recover
1732from a bad refinement. A progress dialog box will appear showing the residual
1733as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
1734~15.5%; a dialog box appears asking if you wish to load the result. Press <b
1735style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1736mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1737To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted the
1738width and height).</p>
1739
1740<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1741 id="Picture_x0020_5" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
1742 height:450pt;visibility:visible;mso-wrap-style:square'>
1743 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
1744</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1745src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1746
1747<p class=MsoNormal>It is evident from examining the plot that improvement can
1748be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
1749normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1750minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
1751the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
1752style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1753mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
1754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
1756I obtained a new residual of 10.36%.</p>
1757
1758<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
1759style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1760mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
1761data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight:
1762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1763minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight:
1764normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1765minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
1766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<b
1768style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1769mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
1770class=GramE>X</span> </span></b>&amp;<b style='mso-bidi-font-weight:normal'><span
1771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1772mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <b style='mso-bidi-font-weight:
1773normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1774minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I
1775obtained an improved residual of 9.7% with a much better fit at the high angle
1776part of the pattern.</p>
1777
1778<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1779 id="Picture_x0020_8" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1780 height:450pt;visibility:visible;mso-wrap-style:square'>
1781 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
1782</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
1783src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
1784
1785<p class=MsoNormal>This may be good enough to try charge flipping.</p>
1786
1787<h2>Step 3 Charge flipping</h2>
1788
1789<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
1790Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1792and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1793"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1794minor-latin'>Charge flip controls</span></b> in the middle of the <b
1795style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1797tab.</p>
1798
1799<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1800mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1801"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1802</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1804mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
1805style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
180711bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
1808set to be used those in <b style='mso-bidi-font-weight:normal'><span
1809style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1810mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR
1811data set; these should match the Pawley reflection set.</p>
1812
1813<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1814mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1815"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1816</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
1817style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1818mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
1819style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1820mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
1821controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
1822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1823mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search
1824routine.</p>
1825
1826<p class=MsoNormal>For powder data it is not usually advisable to select a <b
1827style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
1829element</span></b>; if selected a periodic table appears – select an element or
1830‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
1832The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
1834defines the map spacing and thus the extent of the reflection set; the observed
1835reflection set is zero filled to this limit for charge flipping. The <b
1836style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
1838and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
1840determine the lower threshold and upper limit for charge flipping,
1841respectively. The latter is used to avoid “Uranium solutions” in the result.
1842Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1843"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1844minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
1845ones. The default (<b style='mso-bidi-font-weight:normal'><span
1846style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1847mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p>
1848
1849<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
1850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1851mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
1852progress bar dialog will appear that tracks the residual found in each charge
1853flipping cycle. It will quickly drop to some level and then perhaps drop again
1854into the 20-30% range for a successful charge flipping run. Press <b
1855style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1856mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
1857to stop the charge flipping; a peak list and a drawing of the solution will
1858appear. One of my runs gave</p>
1859
1860<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1861 id="Picture_x0020_7" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:337.5pt;
1862 height:225pt;visibility:visible;mso-wrap-style:square'>
1863 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/>
1864</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
1865src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
1866
1867<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1868
1869<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1870 id="Picture_x0020_1" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:338.25pt;
1871 height:289.5pt;visibility:visible;mso-wrap-style:square'>
1872 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image015.png" o:title=""
1873  croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/>
1874</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=386
1875src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
1876
1877<p class=MsoNormal>The result looks very promising! Charge flipping operates
1878without regard to symmetry and GSAS-II attempts to locate the map with respect
1879to the symmetry elements from the computed reflection phases. Errors in these
1880phases can disrupt this process so that the map and peak positions are offset
1881from their true positions. To discover this and fix it, rotate the drawing
1882around to check that atom positions are related via the inversion center (the
1883multicolored cross in the center of the cell. NB: only works if structure has
1884an inversion center!). Avoid motions with the right mouse button pressed, this
1885moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
1886style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1887mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
1888cell center. If you find an offset to the map, orient it so the offset is
1889horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
1890style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1891mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
1892normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1893minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
1894style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
1896or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
1898keys to shift the map and peaks as needed. The shift is in resolution units
1899(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
1900peak positions in the table are updated as the offset is changed. In this case,
1901I needed just a single step to correct the map offset. NB: you can use these
1902keys to move the result anywhere you wish, e.g. to select a different origin
1903for the structure but pay attention to the location of symmetry elements.</p>
1904
1905<h2>Step 4 Obtain solution from charge flip result</h2>
1906
1907<p class=MsoNormal>The next step is to extract the unique peak positions from
1908the map and make atoms out of them. The map peak list is sorted with the
1909highest peak first; you can change the sorting to be along any of the column
1910headings in the table by a single click on the desired heading. The <span
1911class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1912"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1913minor-latin'>dzero</span></b></span> column gives the distance of each peak
1914from the origin. The menu items under Map peaks give you several tools to aid
1915in the peak selection process, we will just use a couple in this example. I
1916have chosen to proceed by sorting the atoms by <span class=SpellE><b
1917style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>,
1919selecting all and then finding the unique ones. </p>
1920
1921<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1922mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1923"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1924</span></span></span><![endif]>Do a single click on the <span class=SpellE><b
1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
1927column heading. This will sort the peaks in increasing distance from the
1928origin.</p>
1929
1930<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1931mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1932"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1933</span></span></span><![endif]>Do a single click on the upper left (empty) box
1934of the table. All entries will be colored grey indicating their selection.</p>
1935
1936<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1937mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1938"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1939</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1941mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
1942should select (grey) 13 out of 52 peak positions in the table and all should be
1943near the top of the list. They will be colored green in the plot. If more are
1944selected then check the map offset – it may need a slight correction.</p>
1945
1946<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1947 id="Picture_x0020_9" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:337.5pt;
1948 height:379.5pt;visibility:visible;mso-wrap-style:square'>
1949 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/>
1950</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506
1951src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
1952
1953<p class=MsoNormal>These are now ready to turn into atoms. Do <b
1954style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1955mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
1956peaks/Move peaks</span></b>. The drawing will show white balls for each of the
1957selected positions and the <b style='mso-bidi-font-weight:normal'><span
1958style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1959mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
1960atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
1961so 13 atoms should correspond to all but the Li &amp; H atoms.</p>
1962
1963<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1964 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:338.25pt;
1965 height:291.75pt;visibility:visible;mso-wrap-style:square'>
1966 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image019.png" o:title=""
1967  croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
1968</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389
1969src="Charge%20Flipping%20in%20GSAS_files/image020.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>
1970
1971<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1972 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
1973 height:292.5pt;visibility:visible;mso-wrap-style:square'>
1974 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/>
1975</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390
1976src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
1977
1978<p class=MsoNormal>The atom names indicate the peak magnitude to aid
1979identification (M100 for the largest in the <b style='mso-bidi-font-weight:
1980normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1981minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
1982may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
1983style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1984mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
1985them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
1986style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1987mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
1988normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1989minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
1990and then selecting a position in the table with the <b style='mso-bidi-font-weight:
1991normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1992minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
1993Linux machines the <b style='mso-bidi-font-weight:normal'><span
1994style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1995mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
1996the operating system; use <b style='mso-bidi-font-weight:normal'><span
1997style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1998mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms. My
1999list is now </p>
2000
2001<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2002 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
2003 height:295.5pt;visibility:visible;mso-wrap-style:square'>
2004 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/>
2005</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394
2006src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
2007
2008<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
2009style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2010mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
2011style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2012mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2013menu to make the drawing reflect the change in atom ordering.</p>
2014
2015<p class=MsoNormal>To proceed, one could select an atom and see its bonding pattern
2016with its neighbors to identify it. Then pick its neighbors and identify them
2017continuing on until all atoms are identified. In my case this would be:</p>
2018
2019<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2020mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2021"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2022</span></span></span><![endif]>Pick M50; it is bonded to 4 neighbors (one is in
2023next cell) as a tetrahedron. Probably Si. Change its Type. The plot will change
2024the green (as selected) ball to a gold colored one (the color assigned to Si).
2025You may have to rock the structure slightly to make the change happen.</p>
2026
2027<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2028mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2029"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2030</span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
2031shift left mouse button on each will select them. The atoms will change from
2032green to red.</p>
2033
2034<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2035mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2036"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2037</span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p>
2038
2039<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2040mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2041"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2042</span></span></span><![endif]>And so on until each atom is identified. NB: the
2043Na atom will be relatively isolated.</p>
2044
2045<p class=MsoNormal>When I finished my structure looked like</p>
2046
2047<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2048 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt;
2049 height:6in;visibility:visible;mso-wrap-style:square'>
2050 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image025.png" o:title=""
2051  croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/>
2052</v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576
2053src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p>
2054
2055<p class=MsoNormal>The original charge flipping solution is still visible and
2056the atoms are now identified.</p>
2057
2058<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2059 id="Picture_x0020_18" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2060 height:290.25pt;visibility:visible;mso-wrap-style:square'>
2061 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/>
2062</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387
2063src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
2064
2065<p class=MsoNormal>Interestingly the atoms identified exactly matched with the
2066magnitudes of the charge flip map peaks with Si &amp; Na at the top and B at
2067the bottom.</p>
2068
2069<p class=MsoNormal>Now one can safely remove the map peaks (do <b
2070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
2072peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2073style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2074mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
2075charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2077mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
2078normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2079minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
2080style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2081mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2082tab). After dressing up the drawing by making the Na atom van der Waals spheres
2083and the rest as balls and sticks I have a nice drawing of the structure
2084(without the Li and H atoms though).</p>
2085
2086<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2087 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt;
2088 height:398.25pt;visibility:visible;mso-wrap-style:square'>
2089 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image029.png" o:title=""
2090  croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/>
2091</v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531
2092src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
2093
2094<p class=MsoNormal>Save the project file; the next step is to complete the
2095structure by finding the Li and H atoms and then doing the Rietveld refinement
2096on the completed structure.</p>
2097
2098<h2>Step 5 Complete the structure</h2>
2099
2100<p class=MsoNormal>To complete the structure you will need to perform a
2101preliminary Rietveld refinement. This will make the atom positions more
2102accurate and prepare a set of calculated structure factors needed to generate a
2103difference Fourier map good enough to reveal the Li atom position and maybe the
2104H-atom as well. There are a number of steps needed to set all the controls from
2105the previous Pawley refinement to get a successful start for the Rietveld
2106refinement.</p>
2107
2108<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2109mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2110"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2111</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2112style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2113mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
2114GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
2115style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2116mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
2117start with these when the scale factor is unknown.</p>
2118
2119<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2120mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2121"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2122</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2123style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2124mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
2125style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2126mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
2127scale factor</span></b> box. This is the scale factor for the data set. You may
2128want to change the <b style='mso-bidi-font-weight:normal'><span
2129style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2130mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
2131will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2132"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2133minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
2134it later.</p>
2135
2136<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2137mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2138"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2139</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2140style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2141mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
2142uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
2144cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
2145style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2146mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
2147latter is most important; if you forget you will just get another Pawley
2148refinement!</p>
2149
2150<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2151style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2152mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2153GSAS-II data tree menu; all that was refined is scale and background. I got <span
2154class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear
2155intensity differences; the atom positions obviously need refinement.</p>
2156
2157<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2158 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2159 height:450pt;visibility:visible;mso-wrap-style:square'>
2160 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/>
2161</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
2162src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
2163
2164<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
2165obvious.</p>
2166
2167<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2169mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <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'>Atoms</span></b>
2172tab. The double click the <b style='mso-bidi-font-weight:normal'><span
2173style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2174mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
2175box will appear, select the <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'>X-coordinates</span></b> box and press <b
2178style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
2180The atoms table will show the refinement controls</p>
2181
2182<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2183 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2184 height:225pt;visibility:visible;mso-wrap-style:square'>
2185 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/>
2186</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2187src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2188
2189<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2191mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
2192class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
2193parameters (in the <b style='mso-bidi-font-weight:normal'><span
2194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2195mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
2196style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2197mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
2198and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
2200parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
2201style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2202mso-hansi-theme-font:minor-latin'>U</span></b>, <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'>V</span></b>, <b
2205style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2206mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
2207<span class=GramE><b style='mso-bidi-font-weight:normal'><span
2208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2209mso-hansi-theme-font:minor-latin'>X</span></b></span> &amp; <b
2210style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2211mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
2212My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
2213map will show anything.<br>
2214Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2215mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
2216General</span></b> <span class=GramE>tab ;</span> the <b style='mso-bidi-font-weight:
2217normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2218minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b>
2219are midway down the window.</p>
2220
2221<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2222mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2223"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2224</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
2225normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2226minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b
2227style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2228mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b>
2229for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2230mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
2231
2232<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2233mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2234"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2235</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
2236style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2237mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
2238the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2239mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
2240set from</span></b> item (the only choice). The Fourier calculation will use
2241the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
2242style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2243mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
2244data set.</p>
2245
2246<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2247mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2248"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2249</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2250style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2251mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
2252style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2253mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2254tab window. The map will be computed via fast Fourier techniques and is very
2255fast. A few lines summarizing the map is printed on the console, the structure plot
2256may show a single green dot somewhere (it could be hidden beneath an atom!),
2257this is the highest point in the map.</p>
2258
2259<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2260mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2261"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2262</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2263style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2264mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
2265style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2266mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
2267level</span></b> slider until something appears on the map.</p>
2268
2269<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2270 id="Picture_x0020_19" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:274.5pt;
2271 height:337.5pt;visibility:visible;mso-wrap-style:square'>
2272 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/>
2273</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450
2274src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
2275
2276<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2277 id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:349.5pt;
2278 height:299.25pt;visibility:visible;mso-wrap-style:square'>
2279 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image037.png" o:title=""
2280  croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/>
2281</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399
2282src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
2283
2284<p class=MsoNormal>What is drawn here are green dots whose size are
2285proportional to the electron density. These are the Li atom positions. There
2286are several ways within GSAS-II to add it to the atom list. One is to do <b
2287style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
2289map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2290style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2291mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
2292the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2293mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
2294tab much the same way we did earlier in this exercise. Another is to get the
2295atom position directly from the map, we will do that now.</p>
2296
2297<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2298mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2299"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2300</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2301style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2302mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
2303
2304<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2305mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2306"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2307</span></span></span><![endif]>Using the mouse, position the multicolored cross
2308directly in the center of one of the presumed Li atom peaks. Rotate the drawing
2309around with the left mouse button and shift the cross with the right mouse button.
2310You can zoom in using the roll wheel on the mouse (or else use the <b
2311style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2312mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
2313distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
2314style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2315mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
2316lacks a wheel).</p>
2317
2318<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2319 id="Picture_x0020_21" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:350.25pt;
2320 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2321 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image039.png" o:title=""
2322  cropbottom="13787f" cropleft="10923f" cropright="20900f"/>
2323</v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403
2324src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
2325
2326<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2327mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2328"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2329</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2330style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2331mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>, a white
2332ball will appear at the selected position and an H-atom (name = <b
2333style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2334mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
2335will be appended to the end of the atom list.</p>
2336
2337<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2338mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2339"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2340</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2342mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2343normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2344minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
2345and the ball color/size will change to that for Li.</p>
2346
2347<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2348 id="Picture_x0020_22" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:348pt;
2349 height:297pt;visibility:visible;mso-wrap-style:square'>
2350 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image041.png" o:title=""
2351  croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/>
2352</v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396
2353src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
2354
2355<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2356 id="Picture_x0020_23" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2357 height:225pt;visibility:visible;mso-wrap-style:square'>
2358 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/>
2359</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
2360src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2361
2362<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
2363style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2364mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
2365style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2366mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2367for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
2368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2369mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2370GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to ~11.3%.
2371Next set all <b style='mso-bidi-font-weight:normal'><span style='font-family:
2372"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2373minor-latin'>refine</span></b> flags to <b style='mso-bidi-font-weight:normal'><span
2374style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2375mso-hansi-theme-font:minor-latin'>XU</span></b> and repeat <b style='mso-bidi-font-weight:
2376normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2377minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. My
2378residual is now <span class=SpellE>Rwp</span> ~10.8%. Maybe we can find the
2379H-atom.</p>
2380
2381<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
2382style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2383mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
2384style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2385mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
2386map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
2387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2388mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
2389style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2390mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
2391tab.</p>
2392
2393<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2394 id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
2395 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2396 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
2397  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
2398</v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403
2399src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
2400
2401<p class=MsoNormal>I moved the cross to a very interesting feature of the map
2402and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
2403normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2404minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
2405the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2406mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2407tab and change the <b style='mso-bidi-font-weight:normal'><span
2408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2409mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2410normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2411minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
2412already but this step changes the name from <b style='mso-bidi-font-weight:
2413normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2414minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the
2415Calculate/Refine without varying any of the H-atom parameters; my final <span
2416class=SpellE>Rwp</span> = 10.69% (you don’t get much improvement for adding an
2417H-atom to an oxide structure).</p>
2418
2419</div>
2420
2421</body>
2422
2423</html>
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