source: Tutorials/CFjadarite/Charge Flipping in GSAS.htm @ 4752

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add data link to tutorials
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405  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
406  <w:LsdException Locked="false" Priority="34" QFormat="true"
407   Name="List Paragraph"/>
408  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
409  <w:LsdException Locked="false" Priority="30" QFormat="true"
410   Name="Intense Quote"/>
411  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
412  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
413  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
414  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
415  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
416  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
417  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
418  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
420  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
421  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
422  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
423  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
424  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
425  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
426  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
427  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
428  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
429  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
430  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
432  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
434  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
435  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
436  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
437  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
438  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
439  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
440  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
441  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
442  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
443  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
444  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
446  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
448  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
449  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
450  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
451  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
452  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
453  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
454  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
455  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
456  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
457  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
458  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
460  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
462  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
463  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
464  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
465  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
466  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
467  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
468  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
469  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
470  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
471  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
472  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
474  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
476  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
477  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
478  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
479  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
480  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
481  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
482  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
483  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
484  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
485  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
486  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
488  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="19" QFormat="true"
490   Name="Subtle Emphasis"/>
491  <w:LsdException Locked="false" Priority="21" QFormat="true"
492   Name="Intense Emphasis"/>
493  <w:LsdException Locked="false" Priority="31" QFormat="true"
494   Name="Subtle Reference"/>
495  <w:LsdException Locked="false" Priority="32" QFormat="true"
496   Name="Intense Reference"/>
497  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
498  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
499   UnhideWhenUsed="true" Name="Bibliography"/>
500  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
501   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
502  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
503  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
504  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
505  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
506  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
507  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
508  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
509  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
510  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
511  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
512  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
513  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
514  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
515  <w:LsdException Locked="false" Priority="46"
516   Name="Grid Table 1 Light Accent 1"/>
517  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
518  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
519  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
520  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
521  <w:LsdException Locked="false" Priority="51"
522   Name="Grid Table 6 Colorful Accent 1"/>
523  <w:LsdException Locked="false" Priority="52"
524   Name="Grid Table 7 Colorful Accent 1"/>
525  <w:LsdException Locked="false" Priority="46"
526   Name="Grid Table 1 Light Accent 2"/>
527  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
528  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
529  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
530  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
531  <w:LsdException Locked="false" Priority="51"
532   Name="Grid Table 6 Colorful Accent 2"/>
533  <w:LsdException Locked="false" Priority="52"
534   Name="Grid Table 7 Colorful Accent 2"/>
535  <w:LsdException Locked="false" Priority="46"
536   Name="Grid Table 1 Light Accent 3"/>
537  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
538  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
539  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
540  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
541  <w:LsdException Locked="false" Priority="51"
542   Name="Grid Table 6 Colorful Accent 3"/>
543  <w:LsdException Locked="false" Priority="52"
544   Name="Grid Table 7 Colorful Accent 3"/>
545  <w:LsdException Locked="false" Priority="46"
546   Name="Grid Table 1 Light Accent 4"/>
547  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
548  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
549  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
550  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
551  <w:LsdException Locked="false" Priority="51"
552   Name="Grid Table 6 Colorful Accent 4"/>
553  <w:LsdException Locked="false" Priority="52"
554   Name="Grid Table 7 Colorful Accent 4"/>
555  <w:LsdException Locked="false" Priority="46"
556   Name="Grid Table 1 Light Accent 5"/>
557  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
558  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
559  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
560  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
561  <w:LsdException Locked="false" Priority="51"
562   Name="Grid Table 6 Colorful Accent 5"/>
563  <w:LsdException Locked="false" Priority="52"
564   Name="Grid Table 7 Colorful Accent 5"/>
565  <w:LsdException Locked="false" Priority="46"
566   Name="Grid Table 1 Light Accent 6"/>
567  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
568  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
569  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
570  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
571  <w:LsdException Locked="false" Priority="51"
572   Name="Grid Table 6 Colorful Accent 6"/>
573  <w:LsdException Locked="false" Priority="52"
574   Name="Grid Table 7 Colorful Accent 6"/>
575  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
576  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
577  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
578  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
579  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
580  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
581  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
582  <w:LsdException Locked="false" Priority="46"
583   Name="List Table 1 Light Accent 1"/>
584  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
585  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
586  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
587  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
588  <w:LsdException Locked="false" Priority="51"
589   Name="List Table 6 Colorful Accent 1"/>
590  <w:LsdException Locked="false" Priority="52"
591   Name="List Table 7 Colorful Accent 1"/>
592  <w:LsdException Locked="false" Priority="46"
593   Name="List Table 1 Light Accent 2"/>
594  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
595  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
596  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
597  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
598  <w:LsdException Locked="false" Priority="51"
599   Name="List Table 6 Colorful Accent 2"/>
600  <w:LsdException Locked="false" Priority="52"
601   Name="List Table 7 Colorful Accent 2"/>
602  <w:LsdException Locked="false" Priority="46"
603   Name="List Table 1 Light Accent 3"/>
604  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
605  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
606  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
607  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
608  <w:LsdException Locked="false" Priority="51"
609   Name="List Table 6 Colorful Accent 3"/>
610  <w:LsdException Locked="false" Priority="52"
611   Name="List Table 7 Colorful Accent 3"/>
612  <w:LsdException Locked="false" Priority="46"
613   Name="List Table 1 Light Accent 4"/>
614  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
615  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
616  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
617  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
618  <w:LsdException Locked="false" Priority="51"
619   Name="List Table 6 Colorful Accent 4"/>
620  <w:LsdException Locked="false" Priority="52"
621   Name="List Table 7 Colorful Accent 4"/>
622  <w:LsdException Locked="false" Priority="46"
623   Name="List Table 1 Light Accent 5"/>
624  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
625  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
626  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
627  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
628  <w:LsdException Locked="false" Priority="51"
629   Name="List Table 6 Colorful Accent 5"/>
630  <w:LsdException Locked="false" Priority="52"
631   Name="List Table 7 Colorful Accent 5"/>
632  <w:LsdException Locked="false" Priority="46"
633   Name="List Table 1 Light Accent 6"/>
634  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
635  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
636  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
637  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
638  <w:LsdException Locked="false" Priority="51"
639   Name="List Table 6 Colorful Accent 6"/>
640  <w:LsdException Locked="false" Priority="52"
641   Name="List Table 7 Colorful Accent 6"/>
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780        margin-right:0in;
781        margin-bottom:15.0pt;
782        margin-left:0in;
783        mso-pagination:widow-orphan;
784        font-size:26.0pt;
785        font-family:"Cambria",serif;
786        mso-fareast-font-family:"Times New Roman";
787        mso-fareast-theme-font:minor-fareast;
788        mso-bidi-font-family:"Times New Roman";
789        color:#17365D;
790        letter-spacing:.25pt;}
791a:link, span.MsoHyperlink
792        {mso-style-noshow:yes;
793        mso-style-priority:99;
794        color:blue;
795        text-decoration:underline;
796        text-underline:single;}
797a:visited, span.MsoHyperlinkFollowed
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        color:purple;
801        text-decoration:underline;
802        text-underline:single;}
803p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
804        {mso-style-noshow:yes;
805        mso-style-priority:99;
806        mso-style-link:"Document Map Char";
807        margin:0in;
808        margin-bottom:.0001pt;
809        mso-pagination:widow-orphan;
810        font-size:8.0pt;
811        font-family:"Tahoma",sans-serif;
812        mso-fareast-font-family:"Times New Roman";
813        mso-fareast-theme-font:minor-fareast;}
814p
815        {mso-style-noshow:yes;
816        mso-style-priority:99;
817        mso-margin-top-alt:auto;
818        margin-right:0in;
819        mso-margin-bottom-alt:auto;
820        margin-left:0in;
821        mso-pagination:widow-orphan;
822        font-size:12.0pt;
823        font-family:"Times New Roman",serif;
824        mso-fareast-font-family:"Times New Roman";
825        mso-fareast-theme-font:minor-fareast;}
826pre
827        {mso-style-noshow:yes;
828        mso-style-priority:99;
829        mso-style-link:"HTML Preformatted Char";
830        margin:0in;
831        margin-bottom:.0001pt;
832        mso-pagination:widow-orphan;
833        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;
834        font-size:10.0pt;
835        font-family:"Courier New";
836        mso-fareast-font-family:"Times New Roman";
837        mso-fareast-theme-font:minor-fareast;}
838p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
839        {mso-style-noshow:yes;
840        mso-style-priority:99;
841        mso-style-link:"Balloon Text Char";
842        margin:0in;
843        margin-bottom:.0001pt;
844        mso-pagination:widow-orphan;
845        font-size:8.0pt;
846        font-family:"Tahoma",sans-serif;
847        mso-fareast-font-family:"Times New Roman";
848        mso-fareast-theme-font:minor-fareast;}
849span.MsoPlaceholderText
850        {mso-style-noshow:yes;
851        mso-style-priority:99;
852        mso-style-unhide:no;
853        color:gray;}
854p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
855        {mso-style-noshow:yes;
856        mso-style-priority:1;
857        mso-style-unhide:no;
858        mso-style-qformat:yes;
859        margin:0in;
860        margin-bottom:.0001pt;
861        mso-pagination:widow-orphan;
862        font-size:12.0pt;
863        font-family:"Times New Roman",serif;
864        mso-fareast-font-family:"Times New Roman";
865        mso-fareast-theme-font:minor-fareast;}
866p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
867        {mso-style-noshow:yes;
868        mso-style-priority:34;
869        mso-style-unhide:no;
870        mso-style-qformat:yes;
871        margin-top:0in;
872        margin-right:0in;
873        margin-bottom:0in;
874        margin-left:.5in;
875        margin-bottom:.0001pt;
876        mso-pagination:widow-orphan;
877        font-size:12.0pt;
878        font-family:"Times New Roman",serif;
879        mso-fareast-font-family:"Times New Roman";
880        mso-fareast-theme-font:minor-fareast;}
881span.MsoIntenseReference
882        {mso-style-priority:32;
883        mso-style-unhide:no;
884        mso-style-qformat:yes;
885        font-variant:small-caps;
886        color:#C0504D;
887        letter-spacing:.25pt;
888        font-weight:bold;
889        text-decoration:underline;
890        text-underline:single;}
891span.Heading1Char
892        {mso-style-name:"Heading 1 Char";
893        mso-style-priority:9;
894        mso-style-unhide:no;
895        mso-style-locked:yes;
896        mso-style-link:"Heading 1";
897        font-family:"Times New Roman",serif;
898        mso-ascii-font-family:"Times New Roman";
899        mso-hansi-font-family:"Times New Roman";
900        mso-bidi-font-family:"Times New Roman";
901        font-weight:bold;}
902span.Heading2Char
903        {mso-style-name:"Heading 2 Char";
904        mso-style-noshow:yes;
905        mso-style-priority:9;
906        mso-style-unhide:no;
907        mso-style-locked:yes;
908        mso-style-link:"Heading 2";
909        font-family:"Times New Roman",serif;
910        mso-ascii-font-family:"Times New Roman";
911        mso-hansi-font-family:"Times New Roman";
912        mso-bidi-font-family:"Times New Roman";
913        font-weight:bold;}
914span.Heading3Char
915        {mso-style-name:"Heading 3 Char";
916        mso-style-noshow:yes;
917        mso-style-priority:9;
918        mso-style-unhide:no;
919        mso-style-locked:yes;
920        mso-style-link:"Heading 3";
921        font-family:"Times New Roman",serif;
922        mso-ascii-font-family:"Times New Roman";
923        mso-hansi-font-family:"Times New Roman";
924        mso-bidi-font-family:"Times New Roman";
925        font-weight:bold;}
926span.Heading4Char
927        {mso-style-name:"Heading 4 Char";
928        mso-style-noshow:yes;
929        mso-style-priority:9;
930        mso-style-unhide:no;
931        mso-style-locked:yes;
932        mso-style-link:"Heading 4";
933        font-family:"Cambria",serif;
934        mso-ascii-font-family:Cambria;
935        mso-hansi-font-family:Cambria;
936        color:#4F81BD;
937        font-weight:bold;
938        font-style:italic;}
939span.Heading5Char
940        {mso-style-name:"Heading 5 Char";
941        mso-style-noshow:yes;
942        mso-style-priority:9;
943        mso-style-unhide:no;
944        mso-style-locked:yes;
945        mso-style-link:"Heading 5";
946        font-family:"Times New Roman",serif;
947        mso-ascii-font-family:"Times New Roman";
948        mso-hansi-font-family:"Times New Roman";
949        mso-bidi-font-family:"Times New Roman";
950        color:#4F4FFF;
951        font-weight:bold;}
952span.HTMLPreformattedChar
953        {mso-style-name:"HTML Preformatted Char";
954        mso-style-noshow:yes;
955        mso-style-priority:99;
956        mso-style-unhide:no;
957        mso-style-locked:yes;
958        mso-style-link:"HTML Preformatted";
959        font-family:"Courier New";
960        mso-ascii-font-family:"Courier New";
961        mso-hansi-font-family:"Courier New";
962        mso-bidi-font-family:"Courier New";}
963p.msonormal0, li.msonormal0, div.msonormal0
964        {mso-style-name:msonormal;
965        mso-style-noshow:yes;
966        mso-style-priority:99;
967        mso-style-unhide:no;
968        mso-margin-top-alt:auto;
969        margin-right:0in;
970        mso-margin-bottom-alt:auto;
971        margin-left:0in;
972        mso-pagination:widow-orphan;
973        font-size:12.0pt;
974        font-family:"Times New Roman",serif;
975        mso-fareast-font-family:"Times New Roman";
976        mso-fareast-theme-font:minor-fareast;}
977span.TitleChar
978        {mso-style-name:"Title Char";
979        mso-style-priority:10;
980        mso-style-unhide:no;
981        mso-style-locked:yes;
982        mso-style-link:Title;
983        font-family:"Cambria",serif;
984        mso-ascii-font-family:Cambria;
985        mso-hansi-font-family:Cambria;
986        color:#17365D;
987        letter-spacing:.25pt;}
988span.DocumentMapChar
989        {mso-style-name:"Document Map Char";
990        mso-style-noshow:yes;
991        mso-style-priority:99;
992        mso-style-unhide:no;
993        mso-style-locked:yes;
994        mso-style-link:"Document Map";
995        font-family:"Tahoma",sans-serif;
996        mso-ascii-font-family:Tahoma;
997        mso-hansi-font-family:Tahoma;
998        mso-bidi-font-family:Tahoma;}
999span.BalloonTextChar
1000        {mso-style-name:"Balloon Text Char";
1001        mso-style-noshow:yes;
1002        mso-style-priority:99;
1003        mso-style-unhide:no;
1004        mso-style-locked:yes;
1005        mso-style-link:"Balloon Text";
1006        font-family:"Tahoma",sans-serif;
1007        mso-ascii-font-family:Tahoma;
1008        mso-hansi-font-family:Tahoma;
1009        mso-bidi-font-family:Tahoma;}
1010p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst
1011        {mso-style-name:msotitlecxspfirst;
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.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle
1026        {mso-style-name:msotitlecxspmiddle;
1027        mso-style-noshow:yes;
1028        mso-style-priority:99;
1029        mso-style-unhide:no;
1030        margin:0in;
1031        margin-bottom:.0001pt;
1032        mso-pagination:widow-orphan;
1033        font-size:26.0pt;
1034        font-family:"Cambria",serif;
1035        mso-fareast-font-family:"Times New Roman";
1036        mso-fareast-theme-font:minor-fareast;
1037        mso-bidi-font-family:"Times New Roman";
1038        color:#17365D;
1039        letter-spacing:.25pt;}
1040p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast
1041        {mso-style-name:msotitlecxsplast;
1042        mso-style-noshow:yes;
1043        mso-style-priority:99;
1044        mso-style-unhide:no;
1045        margin-top:0in;
1046        margin-right:0in;
1047        margin-bottom:15.0pt;
1048        margin-left:0in;
1049        mso-pagination:widow-orphan;
1050        font-size:26.0pt;
1051        font-family:"Cambria",serif;
1052        mso-fareast-font-family:"Times New Roman";
1053        mso-fareast-theme-font:minor-fareast;
1054        mso-bidi-font-family:"Times New Roman";
1055        color:#17365D;
1056        letter-spacing:.25pt;}
1057p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
1058        {mso-style-name:msolistparagraphcxspfirst;
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.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
1073        {mso-style-name:msolistparagraphcxspmiddle;
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.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
1088        {mso-style-name:msolistparagraphcxsplast;
1089        mso-style-noshow:yes;
1090        mso-style-priority:99;
1091        mso-style-unhide:no;
1092        margin-top:0in;
1093        margin-right:0in;
1094        margin-bottom:0in;
1095        margin-left:.5in;
1096        margin-bottom:.0001pt;
1097        mso-pagination:widow-orphan;
1098        font-size:12.0pt;
1099        font-family:"Times New Roman",serif;
1100        mso-fareast-font-family:"Times New Roman";
1101        mso-fareast-theme-font:minor-fareast;}
1102p.msochpdefault, li.msochpdefault, div.msochpdefault
1103        {mso-style-name:msochpdefault;
1104        mso-style-noshow:yes;
1105        mso-style-priority:99;
1106        mso-style-unhide:no;
1107        mso-margin-top-alt:auto;
1108        margin-right:0in;
1109        mso-margin-bottom-alt:auto;
1110        margin-left:0in;
1111        mso-pagination:widow-orphan;
1112        font-size:10.0pt;
1113        font-family:"Calibri",sans-serif;
1114        mso-fareast-font-family:"Times New Roman";
1115        mso-fareast-theme-font:minor-fareast;}
1116span.SpellE
1117        {mso-style-name:"";
1118        mso-spl-e:yes;}
1119span.GramE
1120        {mso-style-name:"";
1121        mso-gram-e:yes;}
1122.MsoChpDefault
1123        {mso-style-type:export-only;
1124        mso-default-props:yes;
1125        font-size:10.0pt;
1126        mso-ansi-font-size:10.0pt;
1127        mso-bidi-font-size:10.0pt;
1128        font-family:"Calibri",sans-serif;
1129        mso-ascii-font-family:Calibri;
1130        mso-hansi-font-family:Calibri;
1131        mso-bidi-font-family:Calibri;}
1132@page WordSection1
1133        {size:8.5in 11.0in;
1134        margin:1.0in 1.0in 1.0in 1.0in;
1135        mso-header-margin:.5in;
1136        mso-footer-margin:.5in;
1137        mso-paper-source:0;}
1138div.WordSection1
1139        {page:WordSection1;}
1140 /* List Definitions */
1141 @list l0
1142        {mso-list-id:82917343;
1143        mso-list-type:hybrid;
1144        mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1145@list l0:level1
1146        {mso-level-tab-stop:none;
1147        mso-level-number-position:left;
1148        margin-left:.75in;
1149        text-indent:-.25in;}
1150@list l0:level2
1151        {mso-level-number-format:alpha-lower;
1152        mso-level-tab-stop:none;
1153        mso-level-number-position:left;
1154        margin-left:1.25in;
1155        text-indent:-.25in;}
1156@list l0:level3
1157        {mso-level-number-format:roman-lower;
1158        mso-level-tab-stop:none;
1159        mso-level-number-position:right;
1160        margin-left:1.75in;
1161        text-indent:-9.0pt;}
1162@list l0:level4
1163        {mso-level-tab-stop:none;
1164        mso-level-number-position:left;
1165        margin-left:2.25in;
1166        text-indent:-.25in;}
1167@list l0:level5
1168        {mso-level-number-format:alpha-lower;
1169        mso-level-tab-stop:none;
1170        mso-level-number-position:left;
1171        margin-left:2.75in;
1172        text-indent:-.25in;}
1173@list l0:level6
1174        {mso-level-number-format:roman-lower;
1175        mso-level-tab-stop:none;
1176        mso-level-number-position:right;
1177        margin-left:3.25in;
1178        text-indent:-9.0pt;}
1179@list l0:level7
1180        {mso-level-tab-stop:none;
1181        mso-level-number-position:left;
1182        margin-left:3.75in;
1183        text-indent:-.25in;}
1184@list l0:level8
1185        {mso-level-number-format:alpha-lower;
1186        mso-level-tab-stop:none;
1187        mso-level-number-position:left;
1188        margin-left:4.25in;
1189        text-indent:-.25in;}
1190@list l0:level9
1191        {mso-level-number-format:roman-lower;
1192        mso-level-tab-stop:none;
1193        mso-level-number-position:right;
1194        margin-left:4.75in;
1195        text-indent:-9.0pt;}
1196@list l1
1197        {mso-list-id:236667377;
1198        mso-list-type:hybrid;
1199        mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1200@list l1:level1
1201        {mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        margin-left:.75in;
1204        text-indent:-.25in;}
1205@list l1:level2
1206        {mso-level-number-format:alpha-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:left;
1209        margin-left:1.25in;
1210        text-indent:-.25in;}
1211@list l1:level3
1212        {mso-level-number-format:roman-lower;
1213        mso-level-tab-stop:none;
1214        mso-level-number-position:right;
1215        margin-left:1.75in;
1216        text-indent:-9.0pt;}
1217@list l1:level4
1218        {mso-level-tab-stop:none;
1219        mso-level-number-position:left;
1220        margin-left:2.25in;
1221        text-indent:-.25in;}
1222@list l1:level5
1223        {mso-level-number-format:alpha-lower;
1224        mso-level-tab-stop:none;
1225        mso-level-number-position:left;
1226        margin-left:2.75in;
1227        text-indent:-.25in;}
1228@list l1:level6
1229        {mso-level-number-format:roman-lower;
1230        mso-level-tab-stop:none;
1231        mso-level-number-position:right;
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1530-->
1531</style>
1532<!--[if gte mso 10]>
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1534 /* Style Definitions */
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1550 <o:shapedefaults v:ext="edit" spidmax="1026"/>
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1555</head>
1556
1557<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1558
1559<div class=WordSection1>
1560
1561<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge flipping in
1562GSAS-II<o:p></o:p></span></h1>
1563
1564<P><BL>
1565 <LI>Exercise files are created <A href="../FitPeaks/Fit Peaks.htm#kryptonite_peak_fit"
1566 target="_blank">in this tutorial</a> (2nd section)
1567  </BL></P><P></P>
1568 
1569<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
1570
1571<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
1572of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
1573diffraction data via charge flipping. This structure was originally solved by
1574Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
1575
1576<p class=MsoNormal>If you have not done so already, start GSAS-II and open the
1577GSAS-II project file (I called it <span class=SpellE>jadarite.gpx</span>) you
1578saved from the second part of the peak fitting-indexing exercise. If you didn’t
1579do that exercise, do it now.</p>
1580
1581<h2>Step 1. Setup for Pawley refinement</h2>
1582
1583<p class=MsoNormal>There are a number of steps that must be done in preparation
1584for a Pawley refinement after having completed the unit cell indexing and new
1585phase creation. These cover two things: one is to prepare the powder pattern
1586(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1587
1588<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1589style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1590style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1591<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1592mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1593in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1594region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
1595Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1596mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1597symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively
1598clear of peaks and makes a good place to end the calculations with a reflection
1599set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
1600normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1601minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span
1602class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1603"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1604minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the
1605exact d-spacing (0.9945Å) using the mouse cursor on the plot.</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'>2.<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'>Instrument
1612Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1613style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1614mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1615style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1616mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1617profile</span></b> to recover the default values. The peak fitting done earlier
1618is over a much more limited range of 2<span style='font-family:Symbol;
1619mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1620mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1621symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
1622not extrapolate well over the wider range to be used in the Pawley refinement.
1623We will refine them again later.</p>
1624
1625<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1626style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1627style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1628<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
1630Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
1631normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1632minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
1633
1634<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1635style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1636style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1637to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1638mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1639to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1640"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1641minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1642normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1643minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1644box and enter the d-spacing (<b style='mso-bidi-font-weight:normal'><span
1645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.9945</span></b>)
1647into the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
1649class=SpellE>dmin</span></span></b> box.</p>
1650
1651<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1652style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1653style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
1654set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1656minor-latin'>Pawley neg. wt.</span></b> to <b style='mso-bidi-font-weight:normal'><span
1657style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1658mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.001;</span></b>
1659this will force all Pawley reflection intensities to be &gt; 0.</p>
1660
1661<p class=MsoNormal>When done 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'>General</span></b> tab should look like</p>
1664
1665<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1666 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1667 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1668 <v:stroke joinstyle="miter"/>
1669 <v:formulas>
1670  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1671  <v:f eqn="sum @0 1 0"/>
1672  <v:f eqn="sum 0 0 @1"/>
1673  <v:f eqn="prod @2 1 2"/>
1674  <v:f eqn="prod @3 21600 pixelWidth"/>
1675  <v:f eqn="prod @3 21600 pixelHeight"/>
1676  <v:f eqn="sum @0 0 1"/>
1677  <v:f eqn="prod @6 1 2"/>
1678  <v:f eqn="prod @7 21600 pixelWidth"/>
1679  <v:f eqn="sum @8 21600 0"/>
1680  <v:f eqn="prod @7 21600 pixelHeight"/>
1681  <v:f eqn="sum @10 21600 0"/>
1682 </v:formulas>
1683 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1684 <o:lock v:ext="edit" aspectratio="t"/>
1685</v:shapetype><v:shape id="Picture_x0020_32" o:spid="_x0000_i1048" type="#_x0000_t75"
1686 style='width:468pt;height:179.25pt;visibility:visible;mso-wrap-style:square'>
1687 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image047.png" o:title=""/>
1688</v:shape><![endif]--><![if !vml]><img width=624 height=239
1689src="Charge%20Flipping%20in%20GSAS_files/image048.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
1690
1691<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1692style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1693mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1694for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
1695style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1696mso-hansi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>;
1697a dialog box will appear</p>
1698
1699<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1700 id="_x0000_i1047" type="#_x0000_t75" style='width:241.5pt;height:228.75pt;
1701 visibility:visible;mso-wrap-style:square'>
1702 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image049.png" o:title=""/>
1703</v:shape><![endif]--><![if !vml]><img width=322 height=305
1704src="Charge%20Flipping%20in%20GSAS_files/image050.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
1705
1706<p class=MsoNormal>Select the one possibility; the desired data set will be
1707added to this phase for analysis. The data tab now shows the new data set;
1708check the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
1710button to see the full information</p>
1711
1712<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1713 id="_x0000_i1046" type="#_x0000_t75" style='width:442.5pt;height:378.75pt;
1714 visibility:visible;mso-wrap-style:square'>
1715 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image051.png" o:title=""/>
1716</v:shape><![endif]--><![if !vml]><img width=590 height=505
1717src="Charge%20Flipping%20in%20GSAS_files/image052.gif" v:shapes="_x0000_i1046"><![endif]></span></p>
1718
1719<p class=MsoNormal>I’ve stretched the window slightly to see the entire
1720contents. This is the location for all the phase dependent parameters for this
1721histogram. Notice that it includes phase fraction, size &amp; <span
1722class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
1723and extinction corrections. The <span class=SpellE>Babinet</span> correction is
1724intended for protein work where a significant region of the structure is
1725disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
1726surfaces and preferred orientation correction curves.</p>
1727
1728<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1729style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1730mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1731empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
1732style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1733mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
1734makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1735normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1736minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
1737The table should list reflections 0-629. Select and check the <b
1738style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1739mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1740column using the same technique you used for the peak list. </p>
1741
1742<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1743 id="Picture_x0020_28" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1744 height:246.75pt;visibility:visible;mso-wrap-style:square'>
1745 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image053.png" o:title=""/>
1746</v:shape><![endif]--><![if !vml]><img width=624 height=329
1747src="Charge%20Flipping%20in%20GSAS_files/image054.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
1748
1749<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
1750you didn’t skip a step as it might not work correctly if you did.</p>
1751
1752<h2>Step 2 Pawley refinement</h2>
1753
1754<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1755normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1756minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1757the main GSAS-II data tree window. Before it begins a backup of the project
1758file is made; the name will be jadarite.bck0.gpx. It can be used to recover
1759from a bad refinement. A progress dialog box will appear showing the residual
1760as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
1761~15.0%; a dialog box appears asking if you wish to load the result. Press <b
1762style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1763mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1764To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted
1765the width and height).</p>
1766
1767<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1768 id="Picture_x0020_26" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1769 height:450pt;visibility:visible;mso-wrap-style:square'>
1770 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
1771</v:shape><![endif]--><![if !vml]><img width=700 height=600
1772src="Charge%20Flipping%20in%20GSAS_files/image055.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
1773
1774<p class=MsoNormal>It is evident from examining the plot that improvement can
1775be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
1776normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1777minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
1778the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
1779style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1780mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
1781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1782mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
1783I obtained a new residual of 10.36%.</p>
1784
1785<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
1786style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1787mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
1788data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight:
1789normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1790minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight:
1791normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1792minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
1793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<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'> <span
1797class=GramE>X</span> </span></b>&amp;<b style='mso-bidi-font-weight:normal'><span
1798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1799mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <b style='mso-bidi-font-weight:
1800normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1801minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I
1802obtained an improved residual of 9.7% with a much better fit at the high angle
1803part of the pattern.</p>
1804
1805<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1806 id="Picture_x0020_27" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
1807 height:450pt;visibility:visible;mso-wrap-style:square'>
1808 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
1809</v:shape><![endif]--><![if !vml]><img width=700 height=600
1810src="Charge%20Flipping%20in%20GSAS_files/image056.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
1811
1812<p class=MsoNormal>This may be good enough to try charge flipping.</p>
1813
1814<h2>Step 3 Charge flipping</h2>
1815
1816<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
1817Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1819and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1820"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1821minor-latin'>Charge flip controls</span></b> in the middle of the <b
1822style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1823mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1824tab.</p>
1825
1826<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1827mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1828"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1829</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1831mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
1832style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
183411bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
1835set to be used those in <b style='mso-bidi-font-weight:normal'><span
1836style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1837mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR data
1838set; these should match the Pawley reflection set.</p>
1839
1840<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1841mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1842"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1843</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
1844style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1845mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
1846style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1847mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
1848controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
1849style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1850mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search
1851routine.</p>
1852
1853<p class=MsoNormal>For powder data it is not usually advisable to select a <b
1854style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
1856element</span></b>; if selected a periodic table appears – select an element or
1857‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
1859The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1860mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
1861defines the map spacing and thus the extent of the reflection set; the observed
1862reflection set is zero filled to this limit for charge flipping. The <b
1863style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1864mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
1865and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1866mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
1867determine the lower threshold and upper limit for charge flipping,
1868respectively. The latter is used to avoid “Uranium solutions” in the result.
1869Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1870"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1871minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
1872ones. The default (<b style='mso-bidi-font-weight:normal'><span
1873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1874mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p>
1875
1876<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
1877style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1878mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
1879progress bar dialog will appear that tracks the residual found in each charge
1880flipping cycle. It will quickly drop to some level and then perhaps drop again
1881into the 20-30% range for a successful charge flipping run. Press <b
1882style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1883mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
1884to stop the charge flipping; a peak list and a drawing of the solution will
1885appear. One of my runs gave</p>
1886
1887<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1888 id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1889 height:240pt;visibility:visible;mso-wrap-style:square'>
1890 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image057.png" o:title=""/>
1891</v:shape><![endif]--><![if !vml]><img width=624 height=320
1892src="Charge%20Flipping%20in%20GSAS_files/image058.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
1893
1894<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1895
1896<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1897 id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:352.5pt;
1898 height:304.5pt;visibility:visible;mso-wrap-style:square'>
1899 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image059.png" o:title=""/>
1900</v:shape><![endif]--><![if !vml]><img width=470 height=406
1901src="Charge%20Flipping%20in%20GSAS_files/image060.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
1902
1903<p class=MsoNormal>The result looks very promising! Charge flipping operates
1904without regard to symmetry and GSAS-II attempts to locate the map with respect
1905to the symmetry elements from the computed reflection phases. Errors in these
1906phases can disrupt this process so that the map and peak positions are offset
1907from their true positions. To discover this and fix it, rotate the drawing
1908around to check that atom positions are related via the inversion center (the
1909multicolored cross in the center of the cell. NB: only works if structure has
1910an inversion center!). Avoid motions with the right mouse button pressed, this
1911moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
1912style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1913mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
1914cell center. If you find an offset to the map, orient it so the offset is
1915horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
1916style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1917mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
1918normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1919minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
1920style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1921mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
1922or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1923mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
1924keys to shift the map and peaks as needed. The shift is in resolution units
1925(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
1926peak positions in the table are updated as the offset is changed. In this case,
1927I needed just a single step to correct the map offset. NB: you can use these
1928keys to move the result anywhere you wish, e.g. to select a different origin
1929for the structure but pay attention to the location of symmetry elements.</p>
1930
1931<h2>Step 4 Obtain solution from charge flip result</h2>
1932
1933<p class=MsoNormal>The next step is to extract the unique peak positions from
1934the map and make atoms out of them. The map peak list is sorted with the
1935highest peak first; you can change the sorting to be along any of the column
1936headings in the table by a single click on the desired heading. The <span
1937class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1938"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1939minor-latin'>dzero</span></b></span> column gives the distance of each peak
1940from the origin. The menu items under Map peaks give you several tools to aid
1941in the peak selection process, we will just use a couple in this example. I
1942have chosen to proceed by sorting the atoms by <span class=SpellE><b
1943style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1944mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>,
1945selecting all and then finding the unique ones. </p>
1946
1947<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1948mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1949"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1950</span></span></span><![endif]>Do a single click on the <span class=SpellE><b
1951style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
1953column heading. This will sort the peaks in increasing distance from the
1954origin.</p>
1955
1956<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1957mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1958"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1959</span></span></span><![endif]>Do a single click on the upper left (empty) box
1960of the table. All entries will be colored grey indicating their selection.</p>
1961
1962<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1963mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1964"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1965</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1967mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
1968should select (grey) 13-14 out of 52 peak positions in the table and all should
1969be near the top of the list. They will be colored green in the plot. If more
1970are selected then check the map offset – it may need a slight correction.</p>
1971
1972<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1973 id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
1974 height:327.75pt;visibility:visible;mso-wrap-style:square'>
1975 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image061.png" o:title=""/>
1976</v:shape><![endif]--><![if !vml]><img width=624 height=437
1977src="Charge%20Flipping%20in%20GSAS_files/image062.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
1978
1979<p class=MsoNormal>These are now ready to turn into atoms. Do <b
1980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
1982peaks/Move peaks</span></b>. The drawing will show white balls for each of the
1983selected positions and the <b style='mso-bidi-font-weight:normal'><span
1984style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1985mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
1986atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
1987so 13 atoms should correspond to all but the Li &amp; H atoms.</p>
1988
1989<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1990 id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:282.75pt;
1991 height:244.5pt;visibility:visible;mso-wrap-style:square'>
1992 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image063.png" o:title=""/>
1993</v:shape><![endif]--><![if !vml]><img width=377 height=326
1994src="Charge%20Flipping%20in%20GSAS_files/image064.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
1995
1996<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1997 id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1998 height:327.75pt;visibility:visible;mso-wrap-style:square'>
1999 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image065.png" o:title=""/>
2000</v:shape><![endif]--><![if !vml]><img width=624 height=437
2001src="Charge%20Flipping%20in%20GSAS_files/image066.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2002
2003<p class=MsoNormal>The atom names indicate the peak magnitude to aid
2004identification (M100 for the largest in the <b style='mso-bidi-font-weight:
2005normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2006minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
2007may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
2008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2009mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
2010them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
2011style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2012mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
2013normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2014minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
2015and then selecting a position in the table with the <b style='mso-bidi-font-weight:
2016normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2017minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
2018Linux machines the <b style='mso-bidi-font-weight:normal'><span
2019style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2020mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
2021the operating system; use <b style='mso-bidi-font-weight:normal'><span
2022style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2023mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms.
2024My list is now </p>
2025
2026<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2027 id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
2028 height:327.75pt;visibility:visible;mso-wrap-style:square'>
2029 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image067.png" o:title=""/>
2030</v:shape><![endif]--><![if !vml]><img width=624 height=437
2031src="Charge%20Flipping%20in%20GSAS_files/image068.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
2032
2033<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
2034style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2035mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
2036style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2038menu to make the drawing reflect the change in atom ordering. Go to Draw Atoms
2039and double click the upper left box (empty); the entire table will be selected
2040(gray). Then do Edit Figure/Fill Unit Cell; the structure will be redrawn with
2041all the equivalent positions shown.</p>
2042
2043<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2044 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:306.75pt;
2045 height:266.25pt;visibility:visible;mso-wrap-style:square'>
2046 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image069.png" o:title=""/>
2047</v:shape><![endif]--><![if !vml]><img width=409 height=355
2048src="Charge%20Flipping%20in%20GSAS_files/image070.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2049
2050<p class=MsoNormal>To proceed, one could select an atom and see its bonding
2051pattern with its neighbors to identify it. Then pick its neighbors and identify
2052them continuing on until all atoms are identified. In my case this would be:</p>
2053
2054<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2055mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2056"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2057</span></span></span><![endif]>Go to the Atoms tab and pick M83; it is bonded
2058to 4 neighbors (two are in next cell) as a tetrahedron. Probably Si. Change its
2059Type. The plot will change the green (as selected) ball to a gold colored one
2060(the color assigned to Si). You may have to rock the structure slightly to make
2061the change happen. The equivalent ones are also shown; some show the four
2062neighbors as a tetrahedron.</p>
2063
2064<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2065mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2066"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2067</span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
2068shift left mouse button on each will select them. The atoms will change from
2069green to red.</p>
2070
2071<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2072mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2073"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2074</span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p>
2075
2076<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2077mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2078"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2079</span></span></span><![endif]>And so on until each atom is identified. NB: the
2080Na &amp; Li (if seen) atoms will be relatively isolated.</p>
2081
2082<p class=MsoNormal>When I finished my structure looked like</p>
2083
2084<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2085 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:366.75pt;
2086 height:318.75pt;visibility:visible;mso-wrap-style:square'>
2087 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image071.png" o:title=""/>
2088</v:shape><![endif]--><![if !vml]><img width=489 height=425
2089src="Charge%20Flipping%20in%20GSAS_files/image072.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2090
2091<p class=MsoNormal>The original charge flipping solution is still visible and
2092the atoms are now identified.</p>
2093
2094<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2095 id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
2096 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2097 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image073.png" o:title=""/>
2098</v:shape><![endif]--><![if !vml]><img width=624 height=305
2099src="Charge%20Flipping%20in%20GSAS_files/image074.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2100
2101<p class=MsoNormal>Interestingly the atoms identified exactly matched with the magnitudes
2102of the charge flip map peaks with Si &amp; Na near the top and B at the bottom.</p>
2103
2104<p class=MsoNormal>Now one can safely remove the map peaks (do <b
2105style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2106mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
2107peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2108style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2109mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
2110charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2111style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2112mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
2113normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2114minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
2115style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2116mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2117tab). After dressing up the drawing by making the Na atom van der Waals spheres
2118and the rest as balls and sticks I have a nice drawing of the structure
2119(without the Li and H atoms though).</p>
2120
2121<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2122 id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:395.25pt;
2123 height:341.25pt;visibility:visible;mso-wrap-style:square'>
2124 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image075.png" o:title=""/>
2125</v:shape><![endif]--><![if !vml]><img width=527 height=455
2126src="Charge%20Flipping%20in%20GSAS_files/image076.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2127
2128<p class=MsoNormal>Save the project file; the next step is to complete the
2129structure by finding the Li and H atoms and then doing the Rietveld refinement
2130on the completed structure.</p>
2131
2132<h2>Step 5 Complete the structure</h2>
2133
2134<p class=MsoNormal>To complete the structure you will need to perform a
2135preliminary Rietveld refinement. This will make the atom positions more accurate
2136and prepare a set of calculated structure factors needed to generate a
2137difference Fourier map good enough to reveal the Li atom position and maybe the
2138H-atom as well. There are a number of steps needed to set all the controls from
2139the previous Pawley refinement to get a successful start for the Rietveld
2140refinement.</p>
2141
2142<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2143mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2144"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2145</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2146style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2147mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
2148GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
2149style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2150mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
2151start with these when the scale factor is unknown.</p>
2152
2153<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2154mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2155"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2156</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2157style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2158mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
2159style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
2161scale factor</span></b> box. This is the scale factor for the data set. You may
2162want to change the <b style='mso-bidi-font-weight:normal'><span
2163style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2164mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
2165will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2166"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2167minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
2168it later.</p>
2169
2170<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2171mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2172"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2173</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2174style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2175mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
2176uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2177mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
2178cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
2179style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2180mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
2181latter is most important; if you forget you will just get another Pawley
2182refinement!</p>
2183
2184<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2185style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2186mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2187GSAS-II data tree menu; all that was refined is scale and background. I got <span
2188class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear
2189intensity differences; the atom positions obviously need refinement.</p>
2190
2191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2192 id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:425.25pt;
2193 height:364.5pt;visibility:visible;mso-wrap-style:square'>
2194 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image077.png" o:title=""/>
2195</v:shape><![endif]--><![if !vml]><img width=567 height=486
2196src="Charge%20Flipping%20in%20GSAS_files/image078.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
2197
2198<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
2199obvious.</p>
2200
2201<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
2202style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2203mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
2204style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2205mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2206tab. The double click the <b style='mso-bidi-font-weight:normal'><span
2207style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2208mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
2209box will appear, select the <b style='mso-bidi-font-weight:normal'><span
2210style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2211mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b
2212style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2213mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
2214The atoms table will show the refinement controls</p>
2215
2216<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2217 id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2218 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2219 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image079.png" o:title=""/>
2220</v:shape><![endif]--><![if !vml]><img width=624 height=305
2221src="Charge%20Flipping%20in%20GSAS_files/image080.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2222
2223<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2224style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2225mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
2226class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
2227parameters (in the <b style='mso-bidi-font-weight:normal'><span
2228style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2229mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
2230style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2231mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
2232and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2233mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
2234parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
2235style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2236mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2237normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2238minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
2239style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2240mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
2241<span class=GramE><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'>X</span></b></span> &amp; <b
2244style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2245mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
2246My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
2247map will show anything.<br>
2248Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2249mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
2250General</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
2251style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2252mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> are midway
2253down the window.</p>
2254
2255<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2256mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2257"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2258</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
2259normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2260minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b
2261style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b>
2263for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2264mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
2265
2266<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2267mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2268"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2269</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
2270style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2271mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
2272the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2273mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
2274set from</span></b> item (the only choice). The Fourier calculation will use
2275the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
2276style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2277mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
2278data set.</p>
2279
2280<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2281mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2282"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2283</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2284style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2285mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
2286style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2287mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2288tab window. The map will be computed via fast Fourier techniques and is very
2289fast. A few lines summarizing the map is printed on the console, the structure
2290plot may show a single green dot somewhere (it could be hidden beneath an
2291atom!), this is the highest point in the map.</p>
2292
2293<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2294mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2295"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2296</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2298mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
2299style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2300mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
2301level</span></b> slider until something appears on the map.</p>
2302
2303<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2304 id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2305 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2306 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image081.png" o:title=""/>
2307</v:shape><![endif]--><![if !vml]><img width=624 height=305
2308src="Charge%20Flipping%20in%20GSAS_files/image082.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2309
2310<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2311 id="Picture_x0020_53" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:392.25pt;
2312 height:340.5pt;visibility:visible;mso-wrap-style:square'>
2313 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image083.png" o:title=""/>
2314</v:shape><![endif]--><![if !vml]><img width=523 height=454
2315src="Charge%20Flipping%20in%20GSAS_files/image084.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2316
2317<p class=MsoNormal>What is drawn here are green dots whose size are
2318proportional to the electron density. These are the Li atom positions. There
2319are several ways within GSAS-II to add it to the atom list. One is to do <b
2320style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2321mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
2322map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2323style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2324mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
2325the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2326mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
2327tab much the same way we did earlier in this exercise. Another is to get the atom
2328position directly from the map, we will do that now.</p>
2329
2330<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2331mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2332"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2333</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2334style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2335mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</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'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2340</span></span></span><![endif]>Using the mouse, position the multicolored cross
2341directly in the center of one of the presumed Li atom peaks. Rotate the drawing
2342around with the left mouse button and shift the cross with the right mouse
2343button. You can zoom in using the roll wheel on the mouse (or else use the <b
2344style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2345mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
2346distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
2347style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2348mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
2349lacks a wheel).</p>
2350
2351<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2352 id="Picture_x0020_54" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:342pt;
2353 height:294.75pt;visibility:visible;mso-wrap-style:square'>
2354 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image085.png" o:title=""/>
2355</v:shape><![endif]--><![if !vml]><img width=456 height=393
2356src="Charge%20Flipping%20in%20GSAS_files/image086.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
2357
2358<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2359mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2360"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2361</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2362style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2363mso-hansi-theme-font:minor-latin'>Edit Atoms/Insert view point</span></b>, a
2364white ball will appear at the selected position and an H-atom (name = <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'>UNK</span></b>)
2367will be appended to the end of the atom list.</p>
2368
2369<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2370mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2371"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2372</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
2373style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2374mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2375normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2376minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
2377and the ball color/size will change to that for Li.</p>
2378
2379<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2380 id="Picture_x0020_55" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:306.75pt;
2381 height:264.75pt;visibility:visible;mso-wrap-style:square'>
2382 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image087.png" o:title=""/>
2383</v:shape><![endif]--><![if !vml]><img width=409 height=353
2384src="Charge%20Flipping%20in%20GSAS_files/image088.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2385
2386<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2387 id="Picture_x0020_56" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2388 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2389 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image089.png" o:title=""/>
2390</v:shape><![endif]--><![if !vml]><img width=624 height=305
2391src="Charge%20Flipping%20in%20GSAS_files/image090.gif" v:shapes="Picture_x0020_56"><![endif]></span></p>
2392
2393<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
2394style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2395mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
2396style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2397mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2398for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
2399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2400mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2401GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
2402~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
2403style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2404mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
2405style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2406mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
2407and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2408"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2409minor-latin'>Calculate/Refine</span></b>. My residual is now <span
2410class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
2411
2412<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
2413style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2414mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
2415style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2416mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
2417map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
2418style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2419mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
2420style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2421mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
2422tab.</p>
2423
2424<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2425 id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
2426 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2427 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
2428  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
2429</v:shape><![endif]--><![if !vml]><img width=464 height=403
2430src="Charge%20Flipping%20in%20GSAS_files/image091.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
2431
2432<p class=MsoNormal>I moved the cross to a very interesting feature of the map
2433and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
2434normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2435minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
2436the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2438tab and change the <b style='mso-bidi-font-weight:normal'><span
2439style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2440mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2441normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2442minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
2443already but this step changes the name from <b style='mso-bidi-font-weight:
2444normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2445minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the <b
2446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2447mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
2448without varying any of the H-atom parameters; my final <span class=SpellE>Rwp</span>
2449= 10.69% (you don’t get much improvement for adding an H-atom to an oxide
2450structure).</p>
2451
2452</div>
2453
2454</body>
2455
2456</html>
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