source: Tutorials/CFjadarite/Charge Flipping in GSAS.htm @ 2986

Last change on this file since 2986 was 2986, checked in by vondreele, 6 years ago

update to 2 frame
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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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1531</style>
1532<!--[if gte mso 10]>
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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<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
1565
1566<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
1567of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
1568diffraction data via charge flipping. This structure was originally solved by
1569Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
1570
1571<p class=MsoNormal>If you have not done so already, start GSAS-II and open the
1572GSAS-II project file (I called it <span class=SpellE>jadarite.gpx</span>) you
1573saved from the second part of the peak fitting-indexing exercise. If you didn’t
1574do that exercise, do it now.</p>
1575
1576<h2>Step 1. Setup for Pawley refinement</h2>
1577
1578<p class=MsoNormal>There are a number of steps that must be done in preparation
1579for a Pawley refinement after having completed the unit cell indexing and new
1580phase creation. These cover two things: one is to prepare the powder pattern
1581(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1582
1583<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1584style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1585style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1586<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1587mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1588in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1589region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
1590Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1591mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1592symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively
1593clear of peaks and makes a good place to end the calculations with a reflection
1594set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
1595normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1596minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span
1597class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1598"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1599minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the
1600exact d-spacing (0.9945Å) using the mouse cursor on the plot.</p>
1601
1602<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1603style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1604style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1605<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1606mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1607Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1608style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1609mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1610style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1611mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1612profile</span></b> to recover the default values. The peak fitting done earlier
1613is over a much more limited range of 2<span style='font-family:Symbol;
1614mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1615mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1616symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
1617not extrapolate well over the wider range to be used in the Pawley refinement.
1618We will refine them again later.</p>
1619
1620<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1621style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1622style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1623<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1624mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
1625Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
1626normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1627minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
1628
1629<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1630style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1631style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1632to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1633mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1634to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1635"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1636minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1637normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1638minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1639box and enter the d-spacing (<b style='mso-bidi-font-weight:normal'><span
1640style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1641mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.9945</span></b>)
1642into the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
1644class=SpellE>dmin</span></span></b> box.</p>
1645
1646<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1647style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
1648style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Also
1649set <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1651minor-latin'>Pawley neg. wt.</span></b> to <b style='mso-bidi-font-weight:normal'><span
1652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.001;</span></b>
1654this will force all Pawley reflection intensities to be &gt; 0.</p>
1655
1656<p class=MsoNormal>When done the <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'>General</span></b> tab should look like</p>
1659
1660<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1661 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1662 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1663 <v:stroke joinstyle="miter"/>
1664 <v:formulas>
1665  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1666  <v:f eqn="sum @0 1 0"/>
1667  <v:f eqn="sum 0 0 @1"/>
1668  <v:f eqn="prod @2 1 2"/>
1669  <v:f eqn="prod @3 21600 pixelWidth"/>
1670  <v:f eqn="prod @3 21600 pixelHeight"/>
1671  <v:f eqn="sum @0 0 1"/>
1672  <v:f eqn="prod @6 1 2"/>
1673  <v:f eqn="prod @7 21600 pixelWidth"/>
1674  <v:f eqn="sum @8 21600 0"/>
1675  <v:f eqn="prod @7 21600 pixelHeight"/>
1676  <v:f eqn="sum @10 21600 0"/>
1677 </v:formulas>
1678 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1679 <o:lock v:ext="edit" aspectratio="t"/>
1680</v:shapetype><v:shape id="Picture_x0020_32" o:spid="_x0000_i1048" type="#_x0000_t75"
1681 style='width:468pt;height:179.25pt;visibility:visible;mso-wrap-style:square'>
1682 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image047.png" o:title=""/>
1683</v:shape><![endif]--><![if !vml]><img width=624 height=239
1684src="Charge%20Flipping%20in%20GSAS_files/image048.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
1685
1686<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1687style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1688mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1689for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
1690style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1691mso-hansi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>;
1692a dialog box will appear</p>
1693
1694<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1695 id="_x0000_i1047" type="#_x0000_t75" style='width:241.5pt;height:228.75pt;
1696 visibility:visible;mso-wrap-style:square'>
1697 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image049.png" o:title=""/>
1698</v:shape><![endif]--><![if !vml]><img width=322 height=305
1699src="Charge%20Flipping%20in%20GSAS_files/image050.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
1700
1701<p class=MsoNormal>Select the one possibility; the desired data set will be
1702added to this phase for analysis. The data tab now shows the new data set;
1703check the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
1705button to see the full information</p>
1706
1707<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1708 id="_x0000_i1046" type="#_x0000_t75" style='width:442.5pt;height:378.75pt;
1709 visibility:visible;mso-wrap-style:square'>
1710 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image051.png" o:title=""/>
1711</v:shape><![endif]--><![if !vml]><img width=590 height=505
1712src="Charge%20Flipping%20in%20GSAS_files/image052.gif" v:shapes="_x0000_i1046"><![endif]></span></p>
1713
1714<p class=MsoNormal>I’ve stretched the window slightly to see the entire
1715contents. This is the location for all the phase dependent parameters for this
1716histogram. Notice that it includes phase fraction, size &amp; <span
1717class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
1718and extinction corrections. The <span class=SpellE>Babinet</span> correction is
1719intended for protein work where a significant region of the structure is
1720disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
1721surfaces and preferred orientation correction curves.</p>
1722
1723<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1725mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1726empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
1727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1728mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
1729makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1730normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1731minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
1732The table should list reflections 0-629. Select and check the <b
1733style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1734mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1735column using the same technique you used for the peak list. </p>
1736
1737<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1738 id="Picture_x0020_28" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
1739 height:246.75pt;visibility:visible;mso-wrap-style:square'>
1740 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image053.png" o:title=""/>
1741</v:shape><![endif]--><![if !vml]><img width=624 height=329
1742src="Charge%20Flipping%20in%20GSAS_files/image054.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
1743
1744<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
1745you didn’t skip a step as it might not work correctly if you did.</p>
1746
1747<h2>Step 2 Pawley refinement</h2>
1748
1749<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1750normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1751minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1752the main GSAS-II data tree window. Before it begins a backup of the project
1753file is made; the name will be jadarite.bck0.gpx. It can be used to recover
1754from a bad refinement. A progress dialog box will appear showing the residual
1755as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
1756~15.0%; a dialog box appears asking if you wish to load the result. Press <b
1757style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1758mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
1759To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted
1760the width and height).</p>
1761
1762<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1763 id="Picture_x0020_26" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
1764 height:450pt;visibility:visible;mso-wrap-style:square'>
1765 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
1766</v:shape><![endif]--><![if !vml]><img width=700 height=600
1767src="Charge%20Flipping%20in%20GSAS_files/image055.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
1768
1769<p class=MsoNormal>It is evident from examining the plot that improvement can
1770be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
1771normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1772minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
1773the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
1774style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1775mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
1776style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1777mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
1778I obtained a new residual of 10.36%.</p>
1779
1780<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
1781style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1782mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
1783data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight:
1784normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1785minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight:
1786normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1787minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
1788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<b
1790style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
1792class=GramE>X</span> </span></b>&amp;<b style='mso-bidi-font-weight:normal'><span
1793style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1794mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <b style='mso-bidi-font-weight:
1795normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1796minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I
1797obtained an improved residual of 9.7% with a much better fit at the high angle
1798part of the pattern.</p>
1799
1800<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1801 id="Picture_x0020_27" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
1802 height:450pt;visibility:visible;mso-wrap-style:square'>
1803 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
1804</v:shape><![endif]--><![if !vml]><img width=700 height=600
1805src="Charge%20Flipping%20in%20GSAS_files/image056.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
1806
1807<p class=MsoNormal>This may be good enough to try charge flipping.</p>
1808
1809<h2>Step 3 Charge flipping</h2>
1810
1811<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
1812Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1813mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1814and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1815"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1816minor-latin'>Charge flip controls</span></b> in the middle of the <b
1817style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1819tab.</p>
1820
1821<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1822mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1823"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1824</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1825style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1826mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
1827style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
182911bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
1830set to be used those in <b style='mso-bidi-font-weight:normal'><span
1831style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1832mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR data
1833set; these should match the Pawley reflection set.</p>
1834
1835<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1836mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1837"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1838</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
1839style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1840mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b
1841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map
1843controls</span></b>) to <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'>10%</span></b>. This controls the map search
1846routine.</p>
1847
1848<p class=MsoNormal>For powder data it is not usually advisable to select a <b
1849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
1851element</span></b>; if selected a periodic table appears – select an element or
1852‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1853mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
1854The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
1856defines the map spacing and thus the extent of the reflection set; the observed
1857reflection set is zero filled to this limit for charge flipping. The <b
1858style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
1860and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
1862determine the lower threshold and upper limit for charge flipping,
1863respectively. The latter is used to avoid “Uranium solutions” in the result.
1864Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1865"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1866minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
1867ones. The default (<b style='mso-bidi-font-weight:normal'><span
1868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1869mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p>
1870
1871<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
1872style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1873mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
1874progress bar dialog will appear that tracks the residual found in each charge
1875flipping cycle. It will quickly drop to some level and then perhaps drop again
1876into the 20-30% range for a successful charge flipping run. Press <b
1877style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1878mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
1879to stop the charge flipping; a peak list and a drawing of the solution will
1880appear. One of my runs gave</p>
1881
1882<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1883 id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
1884 height:240pt;visibility:visible;mso-wrap-style:square'>
1885 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image057.png" o:title=""/>
1886</v:shape><![endif]--><![if !vml]><img width=624 height=320
1887src="Charge%20Flipping%20in%20GSAS_files/image058.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
1888
1889<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1890
1891<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1892 id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:352.5pt;
1893 height:304.5pt;visibility:visible;mso-wrap-style:square'>
1894 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image059.png" o:title=""/>
1895</v:shape><![endif]--><![if !vml]><img width=470 height=406
1896src="Charge%20Flipping%20in%20GSAS_files/image060.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
1897
1898<p class=MsoNormal>The result looks very promising! Charge flipping operates
1899without regard to symmetry and GSAS-II attempts to locate the map with respect
1900to the symmetry elements from the computed reflection phases. Errors in these
1901phases can disrupt this process so that the map and peak positions are offset
1902from their true positions. To discover this and fix it, rotate the drawing
1903around to check that atom positions are related via the inversion center (the
1904multicolored cross in the center of the cell. NB: only works if structure has
1905an inversion center!). Avoid motions with the right mouse button pressed, this
1906moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
1907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1908mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
1909cell center. If you find an offset to the map, orient it so the offset is
1910horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
1911style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1912mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
1913normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1914minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
1915style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1916mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
1917or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
1919keys to shift the map and peaks as needed. The shift is in resolution units
1920(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
1921peak positions in the table are updated as the offset is changed. In this case,
1922I needed just a single step to correct the map offset. NB: you can use these
1923keys to move the result anywhere you wish, e.g. to select a different origin
1924for the structure but pay attention to the location of symmetry elements.</p>
1925
1926<h2>Step 4 Obtain solution from charge flip result</h2>
1927
1928<p class=MsoNormal>The next step is to extract the unique peak positions from
1929the map and make atoms out of them. The map peak list is sorted with the
1930highest peak first; you can change the sorting to be along any of the column
1931headings in the table by a single click on the desired heading. The <span
1932class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1933"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1934minor-latin'>dzero</span></b></span> column gives the distance of each peak
1935from the origin. The menu items under Map peaks give you several tools to aid
1936in the peak selection process, we will just use a couple in this example. I
1937have chosen to proceed by sorting the atoms by <span class=SpellE><b
1938style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1939mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>,
1940selecting all and then finding the unique ones. </p>
1941
1942<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1943mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1944"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1945</span></span></span><![endif]>Do a single click on the <span class=SpellE><b
1946style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1947mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
1948column heading. This will sort the peaks in increasing distance from the
1949origin.</p>
1950
1951<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1952mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1953"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1954</span></span></span><![endif]>Do a single click on the upper left (empty) box
1955of the table. All entries will be colored grey indicating their selection.</p>
1956
1957<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1958mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1959"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1960</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1961style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1962mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
1963should select (grey) 13-14 out of 52 peak positions in the table and all should
1964be near the top of the list. They will be colored green in the plot. If more
1965are selected then check the map offset – it may need a slight correction.</p>
1966
1967<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1968 id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
1969 height:327.75pt;visibility:visible;mso-wrap-style:square'>
1970 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image061.png" o:title=""/>
1971</v:shape><![endif]--><![if !vml]><img width=624 height=437
1972src="Charge%20Flipping%20in%20GSAS_files/image062.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
1973
1974<p class=MsoNormal>These are now ready to turn into atoms. Do <b
1975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
1977peaks/Move peaks</span></b>. The drawing will show white balls for each of the
1978selected positions and the <b style='mso-bidi-font-weight:normal'><span
1979style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1980mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H
1981atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
1982so 13 atoms should correspond to all but the Li &amp; H atoms.</p>
1983
1984<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1985 id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:282.75pt;
1986 height:244.5pt;visibility:visible;mso-wrap-style:square'>
1987 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image063.png" o:title=""/>
1988</v:shape><![endif]--><![if !vml]><img width=377 height=326
1989src="Charge%20Flipping%20in%20GSAS_files/image064.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
1990
1991<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1992 id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
1993 height:327.75pt;visibility:visible;mso-wrap-style:square'>
1994 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image065.png" o:title=""/>
1995</v:shape><![endif]--><![if !vml]><img width=624 height=437
1996src="Charge%20Flipping%20in%20GSAS_files/image066.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
1997
1998<p class=MsoNormal>The atom names indicate the peak magnitude to aid
1999identification (M100 for the largest in the <b style='mso-bidi-font-weight:
2000normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2001minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
2002may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
2003style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2004mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
2005them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
2006style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2007mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
2008normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2009minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
2010and then selecting a position in the table with the <b style='mso-bidi-font-weight:
2011normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2012minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
2013Linux machines the <b style='mso-bidi-font-weight:normal'><span
2014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2015mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
2016the operating system; use <b style='mso-bidi-font-weight:normal'><span
2017style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2018mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms.
2019My list is now </p>
2020
2021<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2022 id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
2023 height:327.75pt;visibility:visible;mso-wrap-style:square'>
2024 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image067.png" o:title=""/>
2025</v:shape><![endif]--><![if !vml]><img width=624 height=437
2026src="Charge%20Flipping%20in%20GSAS_files/image068.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
2027
2028<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
2029style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2030mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
2031style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2032mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2033menu to make the drawing reflect the change in atom ordering. Go to Draw Atoms
2034and double click the upper left box (empty); the entire table will be selected
2035(gray). Then do Edit Figure/Fill Unit Cell; the structure will be redrawn with
2036all the equivalent positions shown.</p>
2037
2038<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2039 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:306.75pt;
2040 height:266.25pt;visibility:visible;mso-wrap-style:square'>
2041 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image069.png" o:title=""/>
2042</v:shape><![endif]--><![if !vml]><img width=409 height=355
2043src="Charge%20Flipping%20in%20GSAS_files/image070.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2044
2045<p class=MsoNormal>To proceed, one could select an atom and see its bonding
2046pattern with its neighbors to identify it. Then pick its neighbors and identify
2047them continuing on until all atoms are identified. In my case this would be:</p>
2048
2049<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2050mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2051"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2052</span></span></span><![endif]>Go to the Atoms tab and pick M83; it is bonded
2053to 4 neighbors (two are in next cell) as a tetrahedron. Probably Si. Change its
2054Type. The plot will change the green (as selected) ball to a gold colored one
2055(the color assigned to Si). You may have to rock the structure slightly to make
2056the change happen. The equivalent ones are also shown; some show the four
2057neighbors as a tetrahedron.</p>
2058
2059<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2060mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2061"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2062</span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
2063shift left mouse button on each will select them. The atoms will change from
2064green to red.</p>
2065
2066<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2067mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2068"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2069</span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</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'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2074</span></span></span><![endif]>And so on until each atom is identified. NB: the
2075Na &amp; Li (if seen) atoms will be relatively isolated.</p>
2076
2077<p class=MsoNormal>When I finished my structure looked like</p>
2078
2079<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2080 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:366.75pt;
2081 height:318.75pt;visibility:visible;mso-wrap-style:square'>
2082 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image071.png" o:title=""/>
2083</v:shape><![endif]--><![if !vml]><img width=489 height=425
2084src="Charge%20Flipping%20in%20GSAS_files/image072.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2085
2086<p class=MsoNormal>The original charge flipping solution is still visible and
2087the atoms are now identified.</p>
2088
2089<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2090 id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
2091 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2092 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image073.png" o:title=""/>
2093</v:shape><![endif]--><![if !vml]><img width=624 height=305
2094src="Charge%20Flipping%20in%20GSAS_files/image074.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2095
2096<p class=MsoNormal>Interestingly the atoms identified exactly matched with the magnitudes
2097of the charge flip map peaks with Si &amp; Na near the top and B at the bottom.</p>
2098
2099<p class=MsoNormal>Now one can safely remove the map peaks (do <b
2100style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2101mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
2102peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2103style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2104mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
2105charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2106style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2107mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
2108normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2109minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
2110style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2111mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2112tab). After dressing up the drawing by making the Na atom van der Waals spheres
2113and the rest as balls and sticks I have a nice drawing of the structure
2114(without the Li and H atoms though).</p>
2115
2116<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2117 id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:395.25pt;
2118 height:341.25pt;visibility:visible;mso-wrap-style:square'>
2119 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image075.png" o:title=""/>
2120</v:shape><![endif]--><![if !vml]><img width=527 height=455
2121src="Charge%20Flipping%20in%20GSAS_files/image076.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2122
2123<p class=MsoNormal>Save the project file; the next step is to complete the
2124structure by finding the Li and H atoms and then doing the Rietveld refinement
2125on the completed structure.</p>
2126
2127<h2>Step 5 Complete the structure</h2>
2128
2129<p class=MsoNormal>To complete the structure you will need to perform a
2130preliminary Rietveld refinement. This will make the atom positions more accurate
2131and prepare a set of calculated structure factors needed to generate a
2132difference Fourier map good enough to reveal the Li atom position and maybe the
2133H-atom as well. There are a number of steps needed to set all the controls from
2134the previous Pawley refinement to get a successful start for the Rietveld
2135refinement.</p>
2136
2137<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2138mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2139"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2140</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2141style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2142mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
2143GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
2144style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2145mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
2146start with these when the scale factor is unknown.</p>
2147
2148<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2149mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2150"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2151</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2152style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2153mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
2154style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2155mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
2156scale factor</span></b> box. This is the scale factor for the data set. You may
2157want to change the <b style='mso-bidi-font-weight:normal'><span
2158style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2159mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
2160will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2161"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2162minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
2163it later.</p>
2164
2165<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2166mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2167"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2168</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2169style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2170mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
2171uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
2173cell</span></b> and <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'>Do Pawley refinement</span></b> boxes. The
2176latter is most important; if you forget you will just get another Pawley
2177refinement!</p>
2178
2179<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2180style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2181mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2182GSAS-II data tree menu; all that was refined is scale and background. I got <span
2183class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear
2184intensity differences; the atom positions obviously need refinement.</p>
2185
2186<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2187 id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:425.25pt;
2188 height:364.5pt;visibility:visible;mso-wrap-style:square'>
2189 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image077.png" o:title=""/>
2190</v:shape><![endif]--><![if !vml]><img width=567 height=486
2191src="Charge%20Flipping%20in%20GSAS_files/image078.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
2192
2193<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
2194obvious.</p>
2195
2196<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
2197style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2198mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
2199style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2200mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2201tab. The double click the <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'>refine</span></b> column heading, a dialog
2204box will appear, select the <b style='mso-bidi-font-weight:normal'><span
2205style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2206mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b
2207style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2208mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
2209The atoms table will show the refinement controls</p>
2210
2211<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2212 id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
2213 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2214 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image079.png" o:title=""/>
2215</v:shape><![endif]--><![if !vml]><img width=624 height=305
2216src="Charge%20Flipping%20in%20GSAS_files/image080.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2217
2218<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2219style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2220mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
2221class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
2222parameters (in the <b style='mso-bidi-font-weight:normal'><span
2223style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2224mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
2225style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2226mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
2227and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2228mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
2229parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
2230style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2231mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2232normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2233minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
2234style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2235mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
2236<span class=GramE><b style='mso-bidi-font-weight:normal'><span
2237style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2238mso-hansi-theme-font:minor-latin'>X</span></b></span> &amp; <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'>Y</span></b>.
2241My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
2242map will show anything.<br>
2243Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2244mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
2245General</span></b> tab; the <b style='mso-bidi-font-weight:normal'><span
2246style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2247mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> are midway
2248down the window.</p>
2249
2250<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2251mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2252"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2253</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
2254normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2255minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b
2256style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2257mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b>
2258for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2259mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p>
2260
2261<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2262mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2263"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2264</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
2265style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2266mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
2267the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2268mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
2269set from</span></b> item (the only choice). The Fourier calculation will use
2270the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
2271style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2272mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
2273data set.</p>
2274
2275<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2276mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2277"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2278</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2279style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2280mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
2281style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2282mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2283tab window. The map will be computed via fast Fourier techniques and is very
2284fast. A few lines summarizing the map is printed on the console, the structure
2285plot may show a single green dot somewhere (it could be hidden beneath an
2286atom!), this is the highest point in the map.</p>
2287
2288<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2289mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2290"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2291</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2292style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2293mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
2294style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2295mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
2296level</span></b> slider until something appears on the map.</p>
2297
2298<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2299 id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
2300 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2301 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image081.png" o:title=""/>
2302</v:shape><![endif]--><![if !vml]><img width=624 height=305
2303src="Charge%20Flipping%20in%20GSAS_files/image082.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2304
2305<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2306 id="Picture_x0020_53" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:392.25pt;
2307 height:340.5pt;visibility:visible;mso-wrap-style:square'>
2308 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image083.png" o:title=""/>
2309</v:shape><![endif]--><![if !vml]><img width=523 height=454
2310src="Charge%20Flipping%20in%20GSAS_files/image084.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2311
2312<p class=MsoNormal>What is drawn here are green dots whose size are
2313proportional to the electron density. These are the Li atom positions. There
2314are several ways within GSAS-II to add it to the atom list. One is to do <b
2315style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2316mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
2317map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2318style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2319mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
2320the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2321mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
2322tab much the same way we did earlier in this exercise. Another is to get the atom
2323position directly from the map, we will do that now.</p>
2324
2325<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2326mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2327"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2328</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2329style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2330mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
2331
2332<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2333mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2334"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2335</span></span></span><![endif]>Using the mouse, position the multicolored cross
2336directly in the center of one of the presumed Li atom peaks. Rotate the drawing
2337around with the left mouse button and shift the cross with the right mouse
2338button. You can zoom in using the roll wheel on the mouse (or else use the <b
2339style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2340mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
2341distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
2342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2343mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
2344lacks a wheel).</p>
2345
2346<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2347 id="Picture_x0020_54" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:342pt;
2348 height:294.75pt;visibility:visible;mso-wrap-style:square'>
2349 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image085.png" o:title=""/>
2350</v:shape><![endif]--><![if !vml]><img width=456 height=393
2351src="Charge%20Flipping%20in%20GSAS_files/image086.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
2352
2353<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2354mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2355"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2356</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2358mso-hansi-theme-font:minor-latin'>Edit Atoms/Insert view point</span></b>, a
2359white ball will appear at the selected position and an H-atom (name = <b
2360style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2361mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
2362will be appended to the end of the atom list.</p>
2363
2364<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2365mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2366"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2367</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
2368style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2369mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2370normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2371minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
2372and the ball color/size will change to that for Li.</p>
2373
2374<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2375 id="Picture_x0020_55" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:306.75pt;
2376 height:264.75pt;visibility:visible;mso-wrap-style:square'>
2377 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image087.png" o:title=""/>
2378</v:shape><![endif]--><![if !vml]><img width=409 height=353
2379src="Charge%20Flipping%20in%20GSAS_files/image088.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2380
2381<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2382 id="Picture_x0020_56" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
2383 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2384 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image089.png" o:title=""/>
2385</v:shape><![endif]--><![if !vml]><img width=624 height=305
2386src="Charge%20Flipping%20in%20GSAS_files/image090.gif" v:shapes="Picture_x0020_56"><![endif]></span></p>
2387
2388<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
2389style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2390mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
2391style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2392mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2393for the Li atom and repeat <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'>Calculate/Refine</span></b> from the main
2396GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
2397~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
2398style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2399mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
2400style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
2402and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2403"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2404minor-latin'>Calculate/Refine</span></b>. My residual is now <span
2405class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
2406
2407<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
2408style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2409mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
2410style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2411mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
2412map</span></b> and adjust 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'>Contour level</span></b> in the <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'>Draw options</span></b>
2417tab.</p>
2418
2419<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2420 id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
2421 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2422 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
2423  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
2424</v:shape><![endif]--><![if !vml]><img width=464 height=403
2425src="Charge%20Flipping%20in%20GSAS_files/image091.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
2426
2427<p class=MsoNormal>I moved the cross to a very interesting feature of the map
2428and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
2429normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2430minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
2431the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2432mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2433tab and change the <b style='mso-bidi-font-weight:normal'><span
2434style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2435mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2436normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2437minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
2438already but this step changes the name from <b style='mso-bidi-font-weight:
2439normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2440minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the <b
2441style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2442mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
2443without varying any of the H-atom parameters; my final <span class=SpellE>Rwp</span>
2444= 10.69% (you don’t get much improvement for adding an H-atom to an oxide
2445structure).</p>
2446
2447</div>
2448
2449</body>
2450
2451</html>
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