source: Tutorials/FitPeaks/Charge Flipping in GSAS.htm @ 2389

Last change on this file since 2389 was 2353, checked in by vondreele, 7 years ago

combine hml files in certain directories
File size: 119.1 KB
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406  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
407  <w:LsdException Locked="false" Priority="30" QFormat="true"
408   Name="Intense Quote"/>
409  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
410  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
411  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
412  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
413  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
414  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
415  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
416  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
417  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
418  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
419  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
420  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
421  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
422  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
423  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
424  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
426  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
487  <w:LsdException Locked="false" Priority="19" QFormat="true"
488   Name="Subtle Emphasis"/>
489  <w:LsdException Locked="false" Priority="21" QFormat="true"
490   Name="Intense Emphasis"/>
491  <w:LsdException Locked="false" Priority="31" QFormat="true"
492   Name="Subtle Reference"/>
493  <w:LsdException Locked="false" Priority="32" QFormat="true"
494   Name="Intense Reference"/>
495  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
496  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
497   UnhideWhenUsed="true" Name="Bibliography"/>
498  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
499   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
500  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
501  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
502  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
503  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
504  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
505  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
506  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
507  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
508  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
509  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
510  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
511  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
512  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
513  <w:LsdException Locked="false" Priority="46"
514   Name="Grid Table 1 Light Accent 1"/>
515  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
516  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
517  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
518  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
519  <w:LsdException Locked="false" Priority="51"
520   Name="Grid Table 6 Colorful Accent 1"/>
521  <w:LsdException Locked="false" Priority="52"
522   Name="Grid Table 7 Colorful Accent 1"/>
523  <w:LsdException Locked="false" Priority="46"
524   Name="Grid Table 1 Light Accent 2"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
529  <w:LsdException Locked="false" Priority="51"
530   Name="Grid Table 6 Colorful Accent 2"/>
531  <w:LsdException Locked="false" Priority="52"
532   Name="Grid Table 7 Colorful Accent 2"/>
533  <w:LsdException Locked="false" Priority="46"
534   Name="Grid Table 1 Light Accent 3"/>
535  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
536  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
537  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
538  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
539  <w:LsdException Locked="false" Priority="51"
540   Name="Grid Table 6 Colorful Accent 3"/>
541  <w:LsdException Locked="false" Priority="52"
542   Name="Grid Table 7 Colorful Accent 3"/>
543  <w:LsdException Locked="false" Priority="46"
544   Name="Grid Table 1 Light Accent 4"/>
545  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
546  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
547  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
548  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
549  <w:LsdException Locked="false" Priority="51"
550   Name="Grid Table 6 Colorful Accent 4"/>
551  <w:LsdException Locked="false" Priority="52"
552   Name="Grid Table 7 Colorful Accent 4"/>
553  <w:LsdException Locked="false" Priority="46"
554   Name="Grid Table 1 Light Accent 5"/>
555  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
556  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
557  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
558  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
559  <w:LsdException Locked="false" Priority="51"
560   Name="Grid Table 6 Colorful Accent 5"/>
561  <w:LsdException Locked="false" Priority="52"
562   Name="Grid Table 7 Colorful Accent 5"/>
563  <w:LsdException Locked="false" Priority="46"
564   Name="Grid Table 1 Light Accent 6"/>
565  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
566  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
567  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
568  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
569  <w:LsdException Locked="false" Priority="51"
570   Name="Grid Table 6 Colorful Accent 6"/>
571  <w:LsdException Locked="false" Priority="52"
572   Name="Grid Table 7 Colorful Accent 6"/>
573  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
574  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
575  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
576  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
577  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
578  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
579  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
580  <w:LsdException Locked="false" Priority="46"
581   Name="List Table 1 Light Accent 1"/>
582  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
583  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
584  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
585  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
586  <w:LsdException Locked="false" Priority="51"
587   Name="List Table 6 Colorful Accent 1"/>
588  <w:LsdException Locked="false" Priority="52"
589   Name="List Table 7 Colorful Accent 1"/>
590  <w:LsdException Locked="false" Priority="46"
591   Name="List Table 1 Light Accent 2"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
596  <w:LsdException Locked="false" Priority="51"
597   Name="List Table 6 Colorful Accent 2"/>
598  <w:LsdException Locked="false" Priority="52"
599   Name="List Table 7 Colorful Accent 2"/>
600  <w:LsdException Locked="false" Priority="46"
601   Name="List Table 1 Light Accent 3"/>
602  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
603  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
604  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
605  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
606  <w:LsdException Locked="false" Priority="51"
607   Name="List Table 6 Colorful Accent 3"/>
608  <w:LsdException Locked="false" Priority="52"
609   Name="List Table 7 Colorful Accent 3"/>
610  <w:LsdException Locked="false" Priority="46"
611   Name="List Table 1 Light Accent 4"/>
612  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
613  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
614  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
615  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
616  <w:LsdException Locked="false" Priority="51"
617   Name="List Table 6 Colorful Accent 4"/>
618  <w:LsdException Locked="false" Priority="52"
619   Name="List Table 7 Colorful Accent 4"/>
620  <w:LsdException Locked="false" Priority="46"
621   Name="List Table 1 Light Accent 5"/>
622  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
623  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
624  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
625  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
626  <w:LsdException Locked="false" Priority="51"
627   Name="List Table 6 Colorful Accent 5"/>
628  <w:LsdException Locked="false" Priority="52"
629   Name="List Table 7 Colorful Accent 5"/>
630  <w:LsdException Locked="false" Priority="46"
631   Name="List Table 1 Light Accent 6"/>
632  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
633  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
634  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
635  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
636  <w:LsdException Locked="false" Priority="51"
637   Name="List Table 6 Colorful Accent 6"/>
638  <w:LsdException Locked="false" Priority="52"
639   Name="List Table 7 Colorful Accent 6"/>
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783        font-family:"Cambria",serif;
784        mso-fareast-font-family:"Times New Roman";
785        mso-fareast-theme-font:minor-fareast;
786        mso-bidi-font-family:"Times New Roman";
787        color:#17365D;
788        letter-spacing:.25pt;}
789a:link, span.MsoHyperlink
790        {mso-style-noshow:yes;
791        mso-style-priority:99;
792        color:blue;
793        text-decoration:underline;
794        text-underline:single;}
795a:visited, span.MsoHyperlinkFollowed
796        {mso-style-noshow:yes;
797        mso-style-priority:99;
798        color:purple;
799        text-decoration:underline;
800        text-underline:single;}
801p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
802        {mso-style-noshow:yes;
803        mso-style-priority:99;
804        mso-style-link:"Document Map Char";
805        margin:0in;
806        margin-bottom:.0001pt;
807        mso-pagination:widow-orphan;
808        font-size:8.0pt;
809        font-family:"Tahoma",sans-serif;
810        mso-fareast-font-family:"Times New Roman";
811        mso-fareast-theme-font:minor-fareast;}
812p
813        {mso-style-noshow:yes;
814        mso-style-priority:99;
815        mso-margin-top-alt:auto;
816        margin-right:0in;
817        mso-margin-bottom-alt:auto;
818        margin-left:0in;
819        mso-pagination:widow-orphan;
820        font-size:12.0pt;
821        font-family:"Times New Roman",serif;
822        mso-fareast-font-family:"Times New Roman";
823        mso-fareast-theme-font:minor-fareast;}
824pre
825        {mso-style-noshow:yes;
826        mso-style-priority:99;
827        mso-style-link:"HTML Preformatted Char";
828        margin:0in;
829        margin-bottom:.0001pt;
830        mso-pagination:widow-orphan;
831        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;
832        font-size:10.0pt;
833        font-family:"Courier New";
834        mso-fareast-font-family:"Times New Roman";
835        mso-fareast-theme-font:minor-fareast;}
836p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
837        {mso-style-noshow:yes;
838        mso-style-priority:99;
839        mso-style-link:"Balloon Text Char";
840        margin:0in;
841        margin-bottom:.0001pt;
842        mso-pagination:widow-orphan;
843        font-size:8.0pt;
844        font-family:"Tahoma",sans-serif;
845        mso-fareast-font-family:"Times New Roman";
846        mso-fareast-theme-font:minor-fareast;}
847span.MsoPlaceholderText
848        {mso-style-noshow:yes;
849        mso-style-priority:99;
850        mso-style-unhide:no;
851        color:gray;}
852p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
853        {mso-style-noshow:yes;
854        mso-style-priority:1;
855        mso-style-unhide:no;
856        mso-style-qformat:yes;
857        margin:0in;
858        margin-bottom:.0001pt;
859        mso-pagination:widow-orphan;
860        font-size:12.0pt;
861        font-family:"Times New Roman",serif;
862        mso-fareast-font-family:"Times New Roman";
863        mso-fareast-theme-font:minor-fareast;}
864p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
865        {mso-style-noshow:yes;
866        mso-style-priority:34;
867        mso-style-unhide:no;
868        mso-style-qformat:yes;
869        margin-top:0in;
870        margin-right:0in;
871        margin-bottom:0in;
872        margin-left:.5in;
873        margin-bottom:.0001pt;
874        mso-pagination:widow-orphan;
875        font-size:12.0pt;
876        font-family:"Times New Roman",serif;
877        mso-fareast-font-family:"Times New Roman";
878        mso-fareast-theme-font:minor-fareast;}
879span.MsoIntenseReference
880        {mso-style-priority:32;
881        mso-style-unhide:no;
882        mso-style-qformat:yes;
883        font-variant:small-caps;
884        color:#C0504D;
885        letter-spacing:.25pt;
886        font-weight:bold;
887        text-decoration:underline;
888        text-underline:single;}
889span.Heading1Char
890        {mso-style-name:"Heading 1 Char";
891        mso-style-priority:9;
892        mso-style-unhide:no;
893        mso-style-locked:yes;
894        mso-style-link:"Heading 1";
895        font-family:"Times New Roman",serif;
896        mso-ascii-font-family:"Times New Roman";
897        mso-hansi-font-family:"Times New Roman";
898        mso-bidi-font-family:"Times New Roman";
899        font-weight:bold;}
900span.Heading2Char
901        {mso-style-name:"Heading 2 Char";
902        mso-style-noshow:yes;
903        mso-style-priority:9;
904        mso-style-unhide:no;
905        mso-style-locked:yes;
906        mso-style-link:"Heading 2";
907        font-family:"Times New Roman",serif;
908        mso-ascii-font-family:"Times New Roman";
909        mso-hansi-font-family:"Times New Roman";
910        mso-bidi-font-family:"Times New Roman";
911        font-weight:bold;}
912span.Heading3Char
913        {mso-style-name:"Heading 3 Char";
914        mso-style-noshow:yes;
915        mso-style-priority:9;
916        mso-style-unhide:no;
917        mso-style-locked:yes;
918        mso-style-link:"Heading 3";
919        font-family:"Times New Roman",serif;
920        mso-ascii-font-family:"Times New Roman";
921        mso-hansi-font-family:"Times New Roman";
922        mso-bidi-font-family:"Times New Roman";
923        font-weight:bold;}
924span.Heading4Char
925        {mso-style-name:"Heading 4 Char";
926        mso-style-noshow:yes;
927        mso-style-priority:9;
928        mso-style-unhide:no;
929        mso-style-locked:yes;
930        mso-style-link:"Heading 4";
931        font-family:"Cambria",serif;
932        mso-ascii-font-family:Cambria;
933        mso-hansi-font-family:Cambria;
934        color:#4F81BD;
935        font-weight:bold;
936        font-style:italic;}
937span.Heading5Char
938        {mso-style-name:"Heading 5 Char";
939        mso-style-noshow:yes;
940        mso-style-priority:9;
941        mso-style-unhide:no;
942        mso-style-locked:yes;
943        mso-style-link:"Heading 5";
944        font-family:"Times New Roman",serif;
945        mso-ascii-font-family:"Times New Roman";
946        mso-hansi-font-family:"Times New Roman";
947        mso-bidi-font-family:"Times New Roman";
948        color:#4F4FFF;
949        font-weight:bold;}
950span.HTMLPreformattedChar
951        {mso-style-name:"HTML Preformatted Char";
952        mso-style-noshow:yes;
953        mso-style-priority:99;
954        mso-style-unhide:no;
955        mso-style-locked:yes;
956        mso-style-link:"HTML Preformatted";
957        font-family:"Courier New";
958        mso-ascii-font-family:"Courier New";
959        mso-hansi-font-family:"Courier New";
960        mso-bidi-font-family:"Courier New";}
961span.TitleChar
962        {mso-style-name:"Title Char";
963        mso-style-priority:10;
964        mso-style-unhide:no;
965        mso-style-locked:yes;
966        mso-style-link:Title;
967        font-family:"Cambria",serif;
968        mso-ascii-font-family:Cambria;
969        mso-hansi-font-family:Cambria;
970        color:#17365D;
971        letter-spacing:.25pt;}
972span.DocumentMapChar
973        {mso-style-name:"Document Map Char";
974        mso-style-noshow:yes;
975        mso-style-priority:99;
976        mso-style-unhide:no;
977        mso-style-locked:yes;
978        mso-style-link:"Document Map";
979        font-family:"Tahoma",sans-serif;
980        mso-ascii-font-family:Tahoma;
981        mso-hansi-font-family:Tahoma;
982        mso-bidi-font-family:Tahoma;}
983span.BalloonTextChar
984        {mso-style-name:"Balloon Text Char";
985        mso-style-noshow:yes;
986        mso-style-priority:99;
987        mso-style-unhide:no;
988        mso-style-locked:yes;
989        mso-style-link:"Balloon Text";
990        font-family:"Tahoma",sans-serif;
991        mso-ascii-font-family:Tahoma;
992        mso-hansi-font-family:Tahoma;
993        mso-bidi-font-family:Tahoma;}
994p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst
995        {mso-style-name:msotitlecxspfirst;
996        mso-style-noshow:yes;
997        mso-style-priority:99;
998        mso-style-unhide:no;
999        margin:0in;
1000        margin-bottom:.0001pt;
1001        mso-pagination:widow-orphan;
1002        font-size:26.0pt;
1003        font-family:"Cambria",serif;
1004        mso-fareast-font-family:"Times New Roman";
1005        mso-fareast-theme-font:minor-fareast;
1006        mso-bidi-font-family:"Times New Roman";
1007        color:#17365D;
1008        letter-spacing:.25pt;}
1009p.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle
1010        {mso-style-name:msotitlecxspmiddle;
1011        mso-style-noshow:yes;
1012        mso-style-priority:99;
1013        mso-style-unhide:no;
1014        margin:0in;
1015        margin-bottom:.0001pt;
1016        mso-pagination:widow-orphan;
1017        font-size:26.0pt;
1018        font-family:"Cambria",serif;
1019        mso-fareast-font-family:"Times New Roman";
1020        mso-fareast-theme-font:minor-fareast;
1021        mso-bidi-font-family:"Times New Roman";
1022        color:#17365D;
1023        letter-spacing:.25pt;}
1024p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast
1025        {mso-style-name:msotitlecxsplast;
1026        mso-style-noshow:yes;
1027        mso-style-priority:99;
1028        mso-style-unhide:no;
1029        margin-top:0in;
1030        margin-right:0in;
1031        margin-bottom:15.0pt;
1032        margin-left:0in;
1033        mso-pagination:widow-orphan;
1034        font-size:26.0pt;
1035        font-family:"Cambria",serif;
1036        mso-fareast-font-family:"Times New Roman";
1037        mso-fareast-theme-font:minor-fareast;
1038        mso-bidi-font-family:"Times New Roman";
1039        color:#17365D;
1040        letter-spacing:.25pt;}
1041p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst
1042        {mso-style-name:msolistparagraphcxspfirst;
1043        mso-style-noshow:yes;
1044        mso-style-priority:99;
1045        mso-style-unhide:no;
1046        margin-top:0in;
1047        margin-right:0in;
1048        margin-bottom:0in;
1049        margin-left:.5in;
1050        margin-bottom:.0001pt;
1051        mso-pagination:widow-orphan;
1052        font-size:12.0pt;
1053        font-family:"Times New Roman",serif;
1054        mso-fareast-font-family:"Times New Roman";
1055        mso-fareast-theme-font:minor-fareast;}
1056p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle
1057        {mso-style-name:msolistparagraphcxspmiddle;
1058        mso-style-noshow:yes;
1059        mso-style-priority:99;
1060        mso-style-unhide:no;
1061        margin-top:0in;
1062        margin-right:0in;
1063        margin-bottom:0in;
1064        margin-left:.5in;
1065        margin-bottom:.0001pt;
1066        mso-pagination:widow-orphan;
1067        font-size:12.0pt;
1068        font-family:"Times New Roman",serif;
1069        mso-fareast-font-family:"Times New Roman";
1070        mso-fareast-theme-font:minor-fareast;}
1071p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast
1072        {mso-style-name:msolistparagraphcxsplast;
1073        mso-style-noshow:yes;
1074        mso-style-priority:99;
1075        mso-style-unhide:no;
1076        margin-top:0in;
1077        margin-right:0in;
1078        margin-bottom:0in;
1079        margin-left:.5in;
1080        margin-bottom:.0001pt;
1081        mso-pagination:widow-orphan;
1082        font-size:12.0pt;
1083        font-family:"Times New Roman",serif;
1084        mso-fareast-font-family:"Times New Roman";
1085        mso-fareast-theme-font:minor-fareast;}
1086p.msochpdefault, li.msochpdefault, div.msochpdefault
1087        {mso-style-name:msochpdefault;
1088        mso-style-noshow:yes;
1089        mso-style-priority:99;
1090        mso-style-unhide:no;
1091        mso-margin-top-alt:auto;
1092        margin-right:0in;
1093        mso-margin-bottom-alt:auto;
1094        margin-left:0in;
1095        mso-pagination:widow-orphan;
1096        font-size:10.0pt;
1097        font-family:"Calibri",sans-serif;
1098        mso-fareast-font-family:"Times New Roman";
1099        mso-fareast-theme-font:minor-fareast;
1100        mso-bidi-font-family:Calibri;}
1101span.SpellE
1102        {mso-style-name:"";
1103        mso-spl-e:yes;}
1104span.GramE
1105        {mso-style-name:"";
1106        mso-gram-e:yes;}
1107.MsoChpDefault
1108        {mso-style-type:export-only;
1109        mso-default-props:yes;
1110        font-size:10.0pt;
1111        mso-ansi-font-size:10.0pt;
1112        mso-bidi-font-size:10.0pt;
1113        font-family:"Calibri",sans-serif;
1114        mso-ascii-font-family:Calibri;
1115        mso-hansi-font-family:Calibri;
1116        mso-bidi-font-family:Calibri;}
1117@page WordSection1
1118        {size:8.5in 11.0in;
1119        margin:1.0in 1.0in 1.0in 1.0in;
1120        mso-header-margin:.5in;
1121        mso-footer-margin:.5in;
1122        mso-paper-source:0;}
1123div.WordSection1
1124        {page:WordSection1;}
1125 /* List Definitions */
1126 @list l0
1127        {mso-list-id:82917343;
1128        mso-list-type:hybrid;
1129        mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1130@list l0:level1
1131        {mso-level-tab-stop:none;
1132        mso-level-number-position:left;
1133        margin-left:.75in;
1134        text-indent:-.25in;}
1135@list l0:level2
1136        {mso-level-number-format:alpha-lower;
1137        mso-level-tab-stop:none;
1138        mso-level-number-position:left;
1139        margin-left:1.25in;
1140        text-indent:-.25in;}
1141@list l0:level3
1142        {mso-level-number-format:roman-lower;
1143        mso-level-tab-stop:none;
1144        mso-level-number-position:right;
1145        margin-left:1.75in;
1146        text-indent:-9.0pt;}
1147@list l0:level4
1148        {mso-level-tab-stop:none;
1149        mso-level-number-position:left;
1150        margin-left:2.25in;
1151        text-indent:-.25in;}
1152@list l0:level5
1153        {mso-level-number-format:alpha-lower;
1154        mso-level-tab-stop:none;
1155        mso-level-number-position:left;
1156        margin-left:2.75in;
1157        text-indent:-.25in;}
1158@list l0:level6
1159        {mso-level-number-format:roman-lower;
1160        mso-level-tab-stop:none;
1161        mso-level-number-position:right;
1162        margin-left:3.25in;
1163        text-indent:-9.0pt;}
1164@list l0:level7
1165        {mso-level-tab-stop:none;
1166        mso-level-number-position:left;
1167        margin-left:3.75in;
1168        text-indent:-.25in;}
1169@list l0:level8
1170        {mso-level-number-format:alpha-lower;
1171        mso-level-tab-stop:none;
1172        mso-level-number-position:left;
1173        margin-left:4.25in;
1174        text-indent:-.25in;}
1175@list l0:level9
1176        {mso-level-number-format:roman-lower;
1177        mso-level-tab-stop:none;
1178        mso-level-number-position:right;
1179        margin-left:4.75in;
1180        text-indent:-9.0pt;}
1181@list l1
1182        {mso-list-id:236667377;
1183        mso-list-type:hybrid;
1184        mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1185@list l1:level1
1186        {mso-level-tab-stop:none;
1187        mso-level-number-position:left;
1188        margin-left:.75in;
1189        text-indent:-.25in;}
1190@list l1:level2
1191        {mso-level-number-format:alpha-lower;
1192        mso-level-tab-stop:none;
1193        mso-level-number-position:left;
1194        margin-left:1.25in;
1195        text-indent:-.25in;}
1196@list l1:level3
1197        {mso-level-number-format:roman-lower;
1198        mso-level-tab-stop:none;
1199        mso-level-number-position:right;
1200        margin-left:1.75in;
1201        text-indent:-9.0pt;}
1202@list l1:level4
1203        {mso-level-tab-stop:none;
1204        mso-level-number-position:left;
1205        margin-left:2.25in;
1206        text-indent:-.25in;}
1207@list l1:level5
1208        {mso-level-number-format:alpha-lower;
1209        mso-level-tab-stop:none;
1210        mso-level-number-position:left;
1211        margin-left:2.75in;
1212        text-indent:-.25in;}
1213@list l1:level6
1214        {mso-level-number-format:roman-lower;
1215        mso-level-tab-stop:none;
1216        mso-level-number-position:right;
1217        margin-left:3.25in;
1218        text-indent:-9.0pt;}
1219@list l1:level7
1220        {mso-level-tab-stop:none;
1221        mso-level-number-position:left;
1222        margin-left:3.75in;
1223        text-indent:-.25in;}
1224@list l1:level8
1225        {mso-level-number-format:alpha-lower;
1226        mso-level-tab-stop:none;
1227        mso-level-number-position:left;
1228        margin-left:4.25in;
1229        text-indent:-.25in;}
1230@list l1:level9
1231        {mso-level-number-format:roman-lower;
1232        mso-level-tab-stop:none;
1233        mso-level-number-position:right;
1234        margin-left:4.75in;
1235        text-indent:-9.0pt;}
1236@list l2
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1540</head>
1541
1542<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1543
1544<div class=WordSection1>
1545
1546<h1><span style='mso-fareast-font-family:"Times New Roman"'>Charge flipping in
1547GSAS-II<o:p></o:p></span></h1>
1548
1549<h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1>
1550
1551<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
1552of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
1553diffraction data via charge flipping. This structure was originally solved by Pam
1554Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
1555
1556<p class=MsoNormal>If you have not done so already, start GSAS-II and open the
1557GSAS-II project file (I called it <span class=SpellE>jadarite.gpx</span>) you
1558saved from the second part of the peak fitting-indexing exercise. If you didn’t
1559do that exercise, do it now.</p>
1560
1561<h2>Step 1. Setup for Pawley refinement</h2>
1562
1563<p class=MsoNormal>There are a number of steps that must be done in preparation
1564for a Pawley refinement after having completed the unit cell indexing and new
1565phase creation. These cover two things: one is to prepare the powder pattern
1566(reset limits, etc.) and the other is to prepare the phase for the refinement.</p>
1567
1568<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1569style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1570style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1571<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
1573in the GSAS-II data tree for the PWDR data set and expand the plot so that the
1574region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family:
1575Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1576mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1577symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively
1578clear of peaks and makes a good place to end the calculations with a reflection
1579set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight:
1580normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1581minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span
1582class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1583"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1584minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the
1585exact d-spacing (0.9945Å) using the mouse cursor on the plot.</p>
1586
1587<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1588style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1589style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1590<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1591mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
1592Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span
1593style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1594mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b
1595style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1596mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset
1597profile</span></b> to recover the default values. The peak fitting done earlier
1598is over a much more limited range of 2<span style='font-family:Symbol;
1599mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman";
1600mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
1601symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will
1602not extrapolate well over the wider range to be used in the Pawley refinement.
1603We will refine them again later.</p>
1604
1605<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1606style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1607style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1608<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1609mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
1610Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight:
1611normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1612minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p>
1613
1614<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span
1615style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1616style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
1617to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1618mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1619to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1620"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1621minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
1622normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1623minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
1624box and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight:
1625normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1626minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
1627box.</p>
1628
1629<p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span
1630style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1631mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p>
1632
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1636 <v:stroke joinstyle="miter"/>
1637 <v:formulas>
1638  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1639  <v:f eqn="sum @0 1 0"/>
1640  <v:f eqn="sum 0 0 @1"/>
1641  <v:f eqn="prod @2 1 2"/>
1642  <v:f eqn="prod @3 21600 pixelWidth"/>
1643  <v:f eqn="prod @3 21600 pixelHeight"/>
1644  <v:f eqn="sum @0 0 1"/>
1645  <v:f eqn="prod @6 1 2"/>
1646  <v:f eqn="prod @7 21600 pixelWidth"/>
1647  <v:f eqn="sum @8 21600 0"/>
1648  <v:f eqn="prod @7 21600 pixelHeight"/>
1649  <v:f eqn="sum @10 21600 0"/>
1650 </v:formulas>
1651 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1652 <o:lock v:ext="edit" aspectratio="t"/>
1653</v:shapetype><v:shape id="_x0000_i1047" type="#_x0000_t75" style='width:542.25pt;
1654 height:375pt;visibility:visible;mso-wrap-style:square'>
1655 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/>
1656</v:shape><![endif]--><![if !vml]><img width=723 height=500
1657src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
1658
1659<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1660style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1661mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except
1662for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span
1663style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1664mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a
1665dialog box will appear</p>
1666
1667<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1668 id="Picture_x0020_2" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;
1669 height:252pt;visibility:visible;mso-wrap-style:square'>
1670 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/>
1671</v:shape><![endif]--><![if !vml]><img width=346 height=336
1672src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1673
1674<p class=MsoNormal>Select either choice; the desired data set will be added to
1675this phase for analysis. The data tab now shows the new data set; check the <b
1676style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b>
1678button to see the full information</p>
1679
1680<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1681 id="Picture_x0020_25" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;
1682 height:375pt;visibility:visible;mso-wrap-style:square'>
1683 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/>
1684</v:shape><![endif]--><![if !vml]><img width=479 height=500
1685src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
1686
1687<p class=MsoNormal>I’ve stretched the window slightly to see the entire
1688contents. This is the location for all the phase dependent parameters for this
1689histogram. Notice that it includes phase fraction, size &amp; <span
1690class=SpellE>mustrain</span> as well as preferred orientation, elastic strain
1691and extinction corrections. The <span class=SpellE>Babinet</span> correction is
1692intended for protein work where a significant region of the structure is
1693disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span>
1694surfaces</p>
1695
1696<p class=MsoNormal><span class=GramE>and</span> preferred orientation
1697correction curves.</p>
1698
1699<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
1700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1701mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be
1702empty except for column headings. Do <b style='mso-bidi-font-weight:normal'><span
1703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1704mso-hansi-theme-font:minor-latin'>Operations/Pawley create</span></b>; this
1705makes the reflection set over the range covered by setting <b style='mso-bidi-font-weight:
1706normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1707minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>.
1708The table should list reflections 0-629. Select and check the <b
1709style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
1711column using the same technique you used for the peak list. </p>
1712
1713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1714 id="Picture_x0020_4" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:375pt;
1715 height:225pt;visibility:visible;mso-wrap-style:square'>
1716 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/>
1717</v:shape><![endif]--><![if !vml]><img width=500 height=300
1718src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1719
1720<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
1721you didn’t skip a step as it might not work correctly if you did.</p>
1722
1723<h2>Step 2 Pawley refinement</h2>
1724
1725<p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight:
1726normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1727minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on
1728the main GSAS-II data tree window. Before it begins a backup of the project
1729file is made; the name will be jadarite.bck0.gpx. It can be used to recover
1730from a bad refinement. A progress dialog box will appear showing the residual
1731as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
1732~15.5%; a dialog box appears asking if you wish to load the result. Press <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'>OK</span></b>.
1735To see the plot select the PWDR line in the GSAS-II data tree (I’ve adjusted the
1736width and height).</p>
1737
1738<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1739 id="Picture_x0020_26" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt;
1740 height:450pt;visibility:visible;mso-wrap-style:square'>
1741 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
1742</v:shape><![endif]--><![if !vml]><img width=700 height=600
1743src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
1744
1745<p class=MsoNormal>It is evident from examining the plot that improvement can
1746be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight:
1747normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1748minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in
1749the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span
1750style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1751mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b
1752style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
1754I obtained a new residual of 10.36%.</p>
1755
1756<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
1757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1758mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR
1759data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight:
1760normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1761minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight:
1762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1763minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b
1764style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1765mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<b
1766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span
1768class=GramE>X</span> </span></b>&amp;<b style='mso-bidi-font-weight:normal'><span
1769style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1770mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <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'>Calculate/Refine</span></b>; I
1773obtained an improved residual of 9.7% with a much better fit at the high angle
1774part of the pattern.</p>
1775
1776<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1777 id="Picture_x0020_27" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
1778 height:450pt;visibility:visible;mso-wrap-style:square'>
1779 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
1780</v:shape><![endif]--><![if !vml]><img width=700 height=600
1781src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
1782
1783<p class=MsoNormal>This may be good enough to try charge flipping.</p>
1784
1785<h2>Step 3 Charge flipping</h2>
1786
1787<p class=MsoNormal>A few steps are needed to set up for a charge flipping run.
1788Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
1790and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1791"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1792minor-latin'>Charge flip controls</span></b> in the middle of the <b
1793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
1795tab.</p>
1796
1797<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1798mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1799"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1800</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
1801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1802mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b
1803style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1804mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
180511bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection
1806set to be used those in <b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR
1809data set; these should match the Pawley reflection set.</p>
1810
1811<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1812mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family:
1813"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1814</span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span
1815style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1816mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <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'>Fourier map
1819controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span
1820style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1821mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search
1822routine.</p>
1823
1824<p class=MsoNormal>For powder data it is not usually advisable to select a <b
1825style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1826mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing
1827element</span></b>; if selected a periodic table appears – select an element or
1828‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1829mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None’</span></b>.
1830The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b>
1832defines the map spacing and thus the extent of the reflection set; the observed
1833reflection set is zero filled to this limit for charge flipping. The <b
1834style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1835mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b>
1836and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b>
1838determine the lower threshold and upper limit for charge flipping,
1839respectively. The latter is used to avoid “Uranium solutions” in the result.
1840Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1841"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1842minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom
1843ones. The default (<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'>20</span></b>) is suitable for kryptonite.</p>
1846
1847<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
1848style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1849mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
1850progress bar dialog will appear that tracks the residual found in each charge
1851flipping cycle. It will quickly drop to some level and then perhaps drop again
1852into the 20-30% range for a successful charge flipping run. Press <b
1853style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1854mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
1855to stop the charge flipping; a peak list and a drawing of the solution will
1856appear. One of my runs gave</p>
1857
1858<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1859 id="Picture_x0020_7" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:337.5pt;
1860 height:225pt;visibility:visible;mso-wrap-style:square'>
1861 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/>
1862</v:shape><![endif]--><![if !vml]><img width=450 height=300
1863src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
1864
1865<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1866
1867<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1868 id="Picture_x0020_1" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:338.25pt;
1869 height:289.5pt;visibility:visible;mso-wrap-style:square'>
1870 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image015.png" o:title=""
1871  croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/>
1872</v:shape><![endif]--><![if !vml]><img width=451 height=386
1873src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
1874
1875<p class=MsoNormal>The result looks very promising! Charge flipping operates
1876without regard to symmetry and GSAS-II attempts to locate the map with respect
1877to the symmetry elements from the computed reflection phases. Errors in these
1878phases can disrupt this process so that the map and peak positions are offset
1879from their true positions. To discover this and fix it, rotate the drawing
1880around to check that atom positions are related via the inversion center (the
1881multicolored cross in the center of the cell. NB: only works if structure has
1882an inversion center!). Avoid motions with the right mouse button pressed, this
1883moves the cross. To recover, press the ‘<b style='mso-bidi-font-weight:normal'><span
1884style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1885mso-hansi-theme-font:minor-latin'>C</span></b>’ key to reset the cross to the
1886cell center. If you find an offset to the map, orient it so the offset is
1887horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span
1888style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1889mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight:
1890normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1891minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b
1892style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1893mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>
1894or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b>
1896keys to shift the map and peaks as needed. The shift is in resolution units
1897(0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the
1898peak positions in the table are updated as the offset is changed. In this case,
1899I needed just a single step to correct the map offset. NB: you can use these
1900keys to move the result anywhere you wish, e.g. to select a different origin
1901for the structure but pay attention to the location of symmetry elements.</p>
1902
1903<h2>Step 4 Obtain solution from charge flip result</h2>
1904
1905<p class=MsoNormal>The next step is to extract the unique peak positions from
1906the map and make atoms out of them. The map peak list is sorted with the
1907highest peak first; you can change the sorting to be along any of the column
1908headings in the table by a single click on the desired heading. The <span
1909class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1910"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1911minor-latin'>dzero</span></b></span> column gives the distance of each peak
1912from the origin. The menu items under Map peaks give you several tools to aid
1913in the peak selection process, we will just use a couple in this example. I
1914have chosen to proceed by sorting the atoms by <span class=SpellE><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'>dzero</span></b></span>,
1917selecting all and then finding the unique ones. </p>
1918
1919<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1920mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1921"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1922</span></span></span><![endif]>Do a single click on the <span class=SpellE><b
1923style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1924mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span>
1925column heading. This will sort the peaks in increasing distance from the
1926origin.</p>
1927
1928<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1929mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1930"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1931</span></span></span><![endif]>Do a single click on the upper left (empty) box
1932of the table. All entries will be colored grey indicating their selection.</p>
1933
1934<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
1935mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family:
1936"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
1937</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
1938style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1939mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That
1940should select (grey) 13 out of 52 peak positions in the table and all should be
1941near the top of the list. They will be colored green in the plot. If more are
1942selected then check the map offset – it may need a slight correction.</p>
1943
1944<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1945 id="Picture_x0020_28" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:375pt;
1946 height:369.75pt;visibility:visible;mso-wrap-style:square'>
1947 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/>
1948</v:shape><![endif]--><![if !vml]><img width=500 height=493
1949src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
1950
1951<p class=MsoNormal>These are now ready to turn into atoms. Do <b
1952style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1953mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
1954peaks/Move peaks</span></b>. The drawing will show white balls for each of the
1955selected positions and the <b style='mso-bidi-font-weight:normal'><span
1956style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1957mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 14 new H
1958atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH
1959so 14 atoms should correspond to all but the H atoms.</p>
1960
1961<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1962 id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:338.25pt;
1963 height:291.75pt;visibility:visible;mso-wrap-style:square'>
1964 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image019.png" o:title=""
1965  croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
1966</v:shape><![endif]--><![if !vml]><img width=451 height=389
1967src="Charge%20Flipping%20in%20GSAS_files/image020.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>
1968
1969<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1970 id="Picture_x0020_29" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:532.5pt;
1971 height:306pt;visibility:visible;mso-wrap-style:square'>
1972 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/>
1973</v:shape><![endif]--><![if !vml]><img width=710 height=408
1974src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
1975
1976<p class=MsoNormal>The atom names indicate the peak magnitude to aid
1977identification (M100 for the largest in the <b style='mso-bidi-font-weight:
1978normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1979minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which
1980may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span
1981style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1982mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort
1983them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span
1984style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1985mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight:
1986normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1987minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down
1988and then selecting a position in the table with the <b style='mso-bidi-font-weight:
1989normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1990minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On
1991Linux machines the <b style='mso-bidi-font-weight:normal'><span
1992style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1993mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by
1994the operating system; use <b style='mso-bidi-font-weight:normal'><span
1995style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1996mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms. My
1997list is now </p>
1998
1999<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2000 id="Picture_x0020_30" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:450pt;
2001 height:300pt;visibility:visible;mso-wrap-style:square'>
2002 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/>
2003</v:shape><![endif]--><![if !vml]><img width=600 height=400
2004src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
2005
2006<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
2007style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2008mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
2009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2011menu to make the drawing reflect the change in atom ordering.</p>
2012
2013<p class=MsoNormal>To proceed, one could select an atom and see its bonding pattern
2014with its neighbors to identify it. Then pick its neighbors and identify them
2015continuing on until all atoms are identified. In my case this would be:</p>
2016
2017<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2018mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2019"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2020</span></span></span><![endif]>Pick M50; it is bonded to 4 neighbors (one is in
2021next cell) as a tetrahedron. Probably Si. Change its Type. The plot will change
2022the green (as selected) ball to a gold colored one (the color assigned to Si).
2023You may have to rock the structure slightly to make the change happen.</p>
2024
2025<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2026mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2027"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2028</span></span></span><![endif]>Pick its neighbors and change them to O atoms. A
2029shift left mouse button on each will select them. The atoms will change from
2030green to red.</p>
2031
2032<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2033mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2034"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2035</span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p>
2036
2037<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2038mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family:
2039"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2040</span></span></span><![endif]>And so on until each atom is identified. NB: the
2041Na &amp; Li (if seen) atoms will be relatively isolated.</p>
2042
2043<p class=MsoNormal>When I finished my structure looked like</p>
2044
2045<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2046 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt;
2047 height:6in;visibility:visible;mso-wrap-style:square'>
2048 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image025.png" o:title=""
2049  croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/>
2050</v:shape><![endif]--><![if !vml]><img width=702 height=576
2051src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p>
2052
2053<p class=MsoNormal>The original charge flipping solution is still visible and
2054the atoms are now identified.</p>
2055
2056<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2057 id="Picture_x0020_18" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
2058 height:290.25pt;visibility:visible;mso-wrap-style:square'>
2059 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/>
2060</v:shape><![endif]--><![if !vml]><img width=700 height=387
2061src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
2062
2063<p class=MsoNormal>Interestingly the atoms identified exactly matched with the
2064magnitudes of the charge flip map peaks with Si &amp; Na at the top and B at
2065the bottom.</p>
2066
2067<p class=MsoNormal>Now one can safely remove the map peaks (do <b
2068style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2069mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map
2070peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2071style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2072mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the
2073charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2074style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2075mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight:
2076normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2077minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b
2078style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2079mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2080tab). After dressing up the drawing by making the Na atom van der Waals spheres
2081and the rest as balls and sticks I have a nice drawing of the structure
2082(without the Li and H atoms though).</p>
2083
2084<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2085 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt;
2086 height:398.25pt;visibility:visible;mso-wrap-style:square'>
2087 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image029.png" o:title=""
2088  croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/>
2089</v:shape><![endif]--><![if !vml]><img width=701 height=531
2090src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
2091
2092<p class=MsoNormal>Save the project file; the next step is to complete the
2093structure by finding the Li and H atoms and then doing the Rietveld refinement
2094on the completed structure.</p>
2095
2096<h2>Step 5 Complete the structure</h2>
2097
2098<p class=MsoNormal>To complete the structure you will need to perform a
2099preliminary Rietveld refinement. This will make the atom positions more
2100accurate and prepare a set of calculated structure factors needed to generate a
2101difference Fourier map good enough to reveal the Li atom position and maybe the
2102H-atom as well. There are a number of steps needed to set all the controls from
2103the previous Pawley refinement to get a successful start for the Rietveld
2104refinement.</p>
2105
2106<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2107mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2108"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2109</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2110style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2111mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the
2112GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span
2113style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2114mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You don’t want to
2115start with these when the scale factor is unknown.</p>
2116
2117<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2118mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2119"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2120</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2121style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2122mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b
2123style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2124mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
2125scale factor</span></b> box. This is the scale factor for the data set. You may
2126want to change the <b style='mso-bidi-font-weight:normal'><span
2127style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2128mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That
2129will put the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2130"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2131minor-latin'>Sample X</span></b> displacement on a proper scale when you refine
2132it later.</p>
2133
2134<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2135mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
2136"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2137</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
2138style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2139mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and
2140uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2141mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit
2142cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
2143style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2144mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
2145latter is most important; if you forget you will just get another Pawley
2146refinement!</p>
2147
2148<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2149style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2150mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2151GSAS-II data tree menu; all that was refined is scale and background. I got <span
2152class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear
2153intensity differences; the atom positions obviously need refinement.</p>
2154
2155<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2156 id="Picture_x0020_32" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
2157 height:383.25pt;visibility:visible;mso-wrap-style:square'>
2158 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/>
2159</v:shape><![endif]--><![if !vml]><img width=700 height=511
2160src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
2161
2162<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
2163obvious.</p>
2164
2165<p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span
2166style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2167mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b
2168style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2169mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2170tab. The double click the <b style='mso-bidi-font-weight:normal'><span
2171style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2172mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog
2173box will appear, select the <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'>X-coordinates</span></b> box and press <b
2176style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2177mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
2178The atoms table will show the refinement controls</p>
2179
2180<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2181 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
2182 height:225pt;visibility:visible;mso-wrap-style:square'>
2183 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/>
2184</v:shape><![endif]--><![if !vml]><img width=700 height=300
2185src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2186
2187<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2188style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2189mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span
2190class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice
2191parameters (in the <b style='mso-bidi-font-weight:normal'><span
2192style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2193mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b
2194style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2195mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>)
2196and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2197mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument
2198parameters</span></b> <b style='mso-bidi-font-weight:normal'><span
2199style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2200mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
2201normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2202minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b
2203style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2204mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>,
2205<span class=GramE><b style='mso-bidi-font-weight:normal'><span
2206style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2207mso-hansi-theme-font:minor-latin'>X</span></b></span> &amp; <b
2208style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2209mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>.
2210My refinement improved slightly to Rwp~14.5%. Let’s see if a difference Fourier
2211map will show anything.<br>
2212Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2213mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite
2214General</span></b> <span class=GramE>tab ;</span> the <b style='mso-bidi-font-weight:
2215normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2216minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b>
2217are midway down the window.</p>
2218
2219<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2220mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2221"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2222</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
2223normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2224minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><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'>-F</span></b>
2227for 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'>Map type</span></b>.</p>
2229
2230<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2231mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2232"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2233</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
2234style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2235mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
2236the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2237mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
2238set from</span></b> item (the only choice). The Fourier calculation will use
2239the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span
2240style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2241mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR
2242data set.</p>
2243
2244<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2245mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2246"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2247</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2248style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2249mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b
2250style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2251mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b>
2252tab window. The map will be computed via fast Fourier techniques and is very
2253fast. A few lines summarizing the map is printed on the console, the structure
2254plot may show a single green dot somewhere (it could be hidden beneath an
2255atom!), this is the highest point in the map.</p>
2256
2257<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2258mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
2259"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2260</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2261style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2262mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b
2263style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2264mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour
2265level</span></b> slider until something appears on the map.</p>
2266
2267<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2268 id="Picture_x0020_19" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:274.5pt;
2269 height:337.5pt;visibility:visible;mso-wrap-style:square'>
2270 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/>
2271</v:shape><![endif]--><![if !vml]><img width=366 height=450
2272src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
2273
2274<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2275 id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:349.5pt;
2276 height:299.25pt;visibility:visible;mso-wrap-style:square'>
2277 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image037.png" o:title=""
2278  croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/>
2279</v:shape><![endif]--><![if !vml]><img width=466 height=399
2280src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
2281
2282<p class=MsoNormal>What is drawn here are green dots whose size are
2283proportional to the electron density. These are the Li atom positions. There
2284are several ways within GSAS-II to add it to the atom list. One is to do <b
2285style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2286mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
2287map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
2288style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2289mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
2290the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2291mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
2292tab much the same way we did earlier in this exercise. Another is to get the
2293atom position directly from the map, we will do that now.</p>
2294
2295<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2296mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2297"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2298</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
2299style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2300mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p>
2301
2302<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2303mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2304"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2305</span></span></span><![endif]>Using the mouse, position the multicolored cross
2306directly in the center of one of the presumed Li atom peaks. Rotate the drawing
2307around with the left mouse button and shift the cross with the right mouse
2308button. You can zoom in using the roll wheel on the mouse (or else use the <b
2309style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2310mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera
2311distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span
2312style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2313mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse
2314lacks a wheel).</p>
2315
2316<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2317 id="Picture_x0020_21" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:350.25pt;
2318 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2319 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image039.png" o:title=""
2320  cropbottom="13787f" cropleft="10923f" cropright="20900f"/>
2321</v:shape><![endif]--><![if !vml]><img width=467 height=403
2322src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
2323
2324<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2325mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2326"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2327</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
2328style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2329mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>, a white
2330ball will appear at the selected position and an H-atom (name = <b
2331style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>)
2333will be appended to the end of the atom list.</p>
2334
2335<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
2336mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
2337"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
2338</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
2339style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2340mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2341normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2342minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed
2343and the ball color/size will change to that for Li.</p>
2344
2345<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2346 id="Picture_x0020_22" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:348pt;
2347 height:297pt;visibility:visible;mso-wrap-style:square'>
2348 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image041.png" o:title=""
2349  croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/>
2350</v:shape><![endif]--><![if !vml]><img width=464 height=396
2351src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
2352
2353<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2354 id="Picture_x0020_23" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
2355 height:225pt;visibility:visible;mso-wrap-style:square'>
2356 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/>
2357</v:shape><![endif]--><![if !vml]><img width=700 height=300
2358src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2359
2360<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
2361style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2362mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b
2363style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
2365for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span
2366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2367mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
2368GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to
2369~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span
2370style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2371mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b
2372style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2373mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b>
2374and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2375"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2376minor-latin'>Calculate/Refine</span></b>. My residual is now <span
2377class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p>
2378
2379<p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span
2380style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2381mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b
2382style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2383mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier
2384map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span
2385style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2386mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b
2387style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2388mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b>
2389tab.</p>
2390
2391<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2392 id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt;
2393 height:302.25pt;visibility:visible;mso-wrap-style:square'>
2394 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title=""
2395  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
2396</v:shape><![endif]--><![if !vml]><img width=464 height=403
2397src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
2398
2399<p class=MsoNormal>I moved the cross to a very interesting feature of the map
2400and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight:
2401normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2402minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from
2403the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2404mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
2405tab and change the <b style='mso-bidi-font-weight:normal'><span
2406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2407mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
2408normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2409minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
2410already but this step changes the name from <b style='mso-bidi-font-weight:
2411normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2412minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the <b
2413style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2414mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
2415without varying any of the H-atom parameters; my final <span class=SpellE>Rwp</span>
2416= 10.69% (you don’t get much improvement for adding an H-atom to an oxide
2417structure).</p>
2418
2419</div>
2420
2421</body>
2422
2423</html>
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