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410  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
411  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
417  <w:LsdException Locked="false" Priority="34" QFormat="true"
418   Name="List Paragraph"/>
419  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
422  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
653 </w:LatentStyles>
654</xml><![endif]-->
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663        mso-font-pitch:variable;
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668        mso-font-charset:0;
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670        mso-font-pitch:variable;
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684        mso-font-pitch:variable;
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689        mso-style-qformat:yes;
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714h2
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730h3
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774h5
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778        mso-style-link:"Heading 5 Char";
779        mso-margin-top-alt:auto;
780        margin-right:0in;
781        mso-margin-bottom-alt:auto;
782        margin-left:0in;
783        mso-pagination:widow-orphan;
784        mso-outline-level:5;
785        font-size:12.0pt;
786        font-family:"Times New Roman",serif;
787        mso-fareast-font-family:"Times New Roman";
788        mso-fareast-theme-font:minor-fareast;
789        color:#4F4FFF;
790        font-weight:bold;}
791a:link, span.MsoHyperlink
[3624]792        {mso-style-noshow:yes;
793        mso-style-priority:99;
[3611]794        color:blue;
795        text-decoration:underline;
796        text-underline:single;}
797a:visited, span.MsoHyperlinkFollowed
798        {mso-style-noshow:yes;
799        mso-style-priority:99;
800        color:purple;
801        text-decoration:underline;
802        text-underline:single;}
803p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
804        {mso-style-noshow:yes;
805        mso-style-priority:99;
806        mso-style-link:"Document Map Char";
807        margin:0in;
808        margin-bottom:.0001pt;
809        mso-pagination:widow-orphan;
810        font-size:8.0pt;
811        font-family:"Tahoma",sans-serif;
812        mso-fareast-font-family:"Times New Roman";
813        mso-fareast-theme-font:minor-fareast;}
814p
815        {mso-style-noshow:yes;
816        mso-style-priority:99;
817        mso-margin-top-alt:auto;
818        margin-right:0in;
819        mso-margin-bottom-alt:auto;
820        margin-left:0in;
821        mso-pagination:widow-orphan;
822        font-size:12.0pt;
823        font-family:"Times New Roman",serif;
824        mso-fareast-font-family:"Times New Roman";
825        mso-fareast-theme-font:minor-fareast;}
826pre
827        {mso-style-noshow:yes;
828        mso-style-priority:99;
829        mso-style-link:"HTML Preformatted Char";
830        margin:0in;
831        margin-bottom:.0001pt;
832        mso-pagination:widow-orphan;
833        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
834        font-size:10.0pt;
835        font-family:"Courier New";
836        mso-fareast-font-family:"Times New Roman";}
837p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
838        {mso-style-noshow:yes;
839        mso-style-priority:99;
840        mso-style-link:"Balloon Text Char";
841        margin:0in;
842        margin-bottom:.0001pt;
843        mso-pagination:widow-orphan;
844        font-size:8.0pt;
845        font-family:"Tahoma",sans-serif;
846        mso-fareast-font-family:"Times New Roman";
847        mso-fareast-theme-font:minor-fareast;}
848span.MsoPlaceholderText
849        {mso-style-noshow:yes;
850        mso-style-priority:99;
851        mso-style-unhide:no;
852        color:gray;}
853p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
854        {mso-style-noshow:yes;
855        mso-style-priority:1;
856        mso-style-unhide:no;
857        mso-style-qformat:yes;
858        mso-style-parent:"";
859        margin:0in;
860        margin-bottom:.0001pt;
861        mso-pagination:widow-orphan;
862        font-size:12.0pt;
863        font-family:"Times New Roman",serif;
864        mso-fareast-font-family:"Times New Roman";
865        mso-fareast-theme-font:minor-fareast;}
866p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
867        {mso-style-noshow:yes;
868        mso-style-priority:34;
869        mso-style-unhide:no;
870        mso-style-qformat:yes;
871        margin-top:0in;
872        margin-right:0in;
873        margin-bottom:0in;
874        margin-left:.5in;
875        margin-bottom:.0001pt;
876        mso-add-space:auto;
877        mso-pagination:widow-orphan;
878        font-size:12.0pt;
879        font-family:"Times New Roman",serif;
880        mso-fareast-font-family:"Times New Roman";
881        mso-fareast-theme-font:minor-fareast;}
882p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
883        {mso-style-noshow:yes;
884        mso-style-priority:34;
885        mso-style-unhide:no;
886        mso-style-qformat:yes;
887        mso-style-type:export-only;
888        margin-top:0in;
889        margin-right:0in;
890        margin-bottom:0in;
891        margin-left:.5in;
892        margin-bottom:.0001pt;
893        mso-add-space:auto;
894        mso-pagination:widow-orphan;
895        font-size:12.0pt;
896        font-family:"Times New Roman",serif;
897        mso-fareast-font-family:"Times New Roman";
898        mso-fareast-theme-font:minor-fareast;}
899p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
900        {mso-style-noshow:yes;
901        mso-style-priority:34;
902        mso-style-unhide:no;
903        mso-style-qformat:yes;
904        mso-style-type:export-only;
905        margin-top:0in;
906        margin-right:0in;
907        margin-bottom:0in;
908        margin-left:.5in;
909        margin-bottom:.0001pt;
910        mso-add-space:auto;
911        mso-pagination:widow-orphan;
912        font-size:12.0pt;
913        font-family:"Times New Roman",serif;
914        mso-fareast-font-family:"Times New Roman";
915        mso-fareast-theme-font:minor-fareast;}
916p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
917        {mso-style-noshow:yes;
918        mso-style-priority:34;
919        mso-style-unhide:no;
920        mso-style-qformat:yes;
921        mso-style-type:export-only;
922        margin-top:0in;
923        margin-right:0in;
924        margin-bottom:0in;
925        margin-left:.5in;
926        margin-bottom:.0001pt;
927        mso-add-space:auto;
928        mso-pagination:widow-orphan;
929        font-size:12.0pt;
930        font-family:"Times New Roman",serif;
931        mso-fareast-font-family:"Times New Roman";
932        mso-fareast-theme-font:minor-fareast;}
933span.MsoIntenseReference
934        {mso-style-priority:32;
935        mso-style-unhide:no;
936        mso-style-qformat:yes;
937        font-variant:small-caps;
938        color:#C0504D;
939        mso-themecolor:accent2;
940        letter-spacing:.25pt;
941        font-weight:bold;
942        text-decoration:underline;
943        text-underline:single;}
944span.Heading1Char
945        {mso-style-name:"Heading 1 Char";
946        mso-style-priority:9;
947        mso-style-unhide:no;
948        mso-style-locked:yes;
949        mso-style-link:"Heading 1";
950        mso-ansi-font-size:24.0pt;
951        mso-bidi-font-size:24.0pt;
952        font-family:"Times New Roman",serif;
953        mso-ascii-font-family:"Times New Roman";
954        mso-fareast-font-family:"Times New Roman";
955        mso-fareast-theme-font:minor-fareast;
956        mso-hansi-font-family:"Times New Roman";
957        mso-bidi-font-family:"Times New Roman";
958        mso-font-kerning:18.0pt;
959        font-weight:bold;}
960span.Heading2Char
961        {mso-style-name:"Heading 2 Char";
[3624]962        mso-style-noshow:yes;
[3611]963        mso-style-priority:9;
964        mso-style-unhide:no;
965        mso-style-locked:yes;
966        mso-style-link:"Heading 2";
967        mso-ansi-font-size:18.0pt;
968        mso-bidi-font-size:18.0pt;
969        font-family:"Times New Roman",serif;
970        mso-ascii-font-family:"Times New Roman";
971        mso-fareast-font-family:"Times New Roman";
972        mso-fareast-theme-font:minor-fareast;
973        mso-hansi-font-family:"Times New Roman";
974        mso-bidi-font-family:"Times New Roman";
975        font-weight:bold;}
976span.Heading3Char
977        {mso-style-name:"Heading 3 Char";
[3624]978        mso-style-noshow:yes;
[3611]979        mso-style-priority:9;
980        mso-style-unhide:no;
981        mso-style-locked:yes;
982        mso-style-link:"Heading 3";
983        mso-ansi-font-size:13.5pt;
984        mso-bidi-font-size:13.5pt;
985        font-family:"Times New Roman",serif;
986        mso-ascii-font-family:"Times New Roman";
987        mso-fareast-font-family:"Times New Roman";
988        mso-fareast-theme-font:minor-fareast;
989        mso-hansi-font-family:"Times New Roman";
990        mso-bidi-font-family:"Times New Roman";
991        font-weight:bold;}
992span.Heading4Char
993        {mso-style-name:"Heading 4 Char";
994        mso-style-noshow:yes;
995        mso-style-priority:9;
996        mso-style-unhide:no;
997        mso-style-locked:yes;
998        mso-style-link:"Heading 4";
999        mso-ansi-font-size:13.0pt;
1000        mso-bidi-font-size:13.0pt;
1001        font-family:"Cambria",serif;
1002        mso-ascii-font-family:Cambria;
1003        mso-ascii-theme-font:major-latin;
1004        mso-fareast-font-family:"Times New Roman";
1005        mso-fareast-theme-font:major-fareast;
1006        mso-hansi-font-family:Cambria;
1007        mso-hansi-theme-font:major-latin;
1008        mso-bidi-font-family:"Times New Roman";
1009        mso-bidi-theme-font:major-bidi;
1010        color:#4F81BD;
1011        mso-themecolor:accent1;
1012        font-weight:bold;
1013        font-style:italic;}
1014span.Heading5Char
1015        {mso-style-name:"Heading 5 Char";
1016        mso-style-noshow:yes;
1017        mso-style-priority:9;
1018        mso-style-unhide:no;
1019        mso-style-locked:yes;
1020        mso-style-link:"Heading 5";
1021        mso-ansi-font-size:12.0pt;
1022        mso-bidi-font-size:12.0pt;
1023        font-family:"Times New Roman",serif;
1024        mso-ascii-font-family:"Times New Roman";
1025        mso-fareast-font-family:"Times New Roman";
1026        mso-fareast-theme-font:minor-fareast;
1027        mso-hansi-font-family:"Times New Roman";
1028        mso-bidi-font-family:"Times New Roman";
1029        color:#4F4FFF;
1030        font-weight:bold;}
1031span.HTMLPreformattedChar
1032        {mso-style-name:"HTML Preformatted Char";
1033        mso-style-noshow:yes;
1034        mso-style-priority:99;
1035        mso-style-unhide:no;
1036        mso-style-locked:yes;
1037        mso-style-link:"HTML Preformatted";
1038        mso-ansi-font-size:10.0pt;
1039        mso-bidi-font-size:10.0pt;
1040        font-family:"Courier New";
1041        mso-ascii-font-family:"Courier New";
1042        mso-fareast-font-family:"Times New Roman";
1043        mso-hansi-font-family:"Courier New";
1044        mso-bidi-font-family:"Courier New";}
1045p.msonormal0, li.msonormal0, div.msonormal0
1046        {mso-style-name:msonormal;
1047        mso-style-noshow:yes;
1048        mso-style-priority:99;
1049        mso-style-unhide:no;
1050        mso-margin-top-alt:auto;
1051        margin-right:0in;
1052        mso-margin-bottom-alt:auto;
1053        margin-left:0in;
1054        mso-pagination:widow-orphan;
1055        font-size:12.0pt;
1056        font-family:"Times New Roman",serif;
1057        mso-fareast-font-family:"Times New Roman";
1058        mso-fareast-theme-font:minor-fareast;}
1059span.DocumentMapChar
1060        {mso-style-name:"Document Map Char";
1061        mso-style-noshow:yes;
1062        mso-style-priority:99;
1063        mso-style-unhide:no;
1064        mso-style-locked:yes;
1065        mso-style-link:"Document Map";
1066        mso-ansi-font-size:8.0pt;
1067        mso-bidi-font-size:8.0pt;
1068        font-family:"Tahoma",sans-serif;
1069        mso-ascii-font-family:Tahoma;
1070        mso-fareast-font-family:"Times New Roman";
1071        mso-fareast-theme-font:minor-fareast;
1072        mso-hansi-font-family:Tahoma;
1073        mso-bidi-font-family:Tahoma;}
1074span.BalloonTextChar
1075        {mso-style-name:"Balloon Text Char";
1076        mso-style-noshow:yes;
1077        mso-style-priority:99;
1078        mso-style-unhide:no;
1079        mso-style-locked:yes;
1080        mso-style-link:"Balloon Text";
1081        mso-ansi-font-size:8.0pt;
1082        mso-bidi-font-size:8.0pt;
1083        font-family:"Tahoma",sans-serif;
1084        mso-ascii-font-family:Tahoma;
1085        mso-fareast-font-family:"Times New Roman";
1086        mso-fareast-theme-font:minor-fareast;
1087        mso-hansi-font-family:Tahoma;
1088        mso-bidi-font-family:Tahoma;}
1089span.GSAS-IItextChar
1090        {mso-style-name:"GSAS-II text Char";
1091        mso-style-unhide:no;
1092        mso-style-locked:yes;
1093        mso-style-link:"GSAS-II text";
1094        mso-ansi-font-size:12.0pt;
1095        mso-bidi-font-size:12.0pt;
1096        font-family:"Times New Roman",serif;
1097        mso-ascii-font-family:"Times New Roman";
1098        mso-fareast-font-family:"Times New Roman";
1099        mso-fareast-theme-font:minor-fareast;
1100        mso-hansi-font-family:"Times New Roman";
1101        mso-bidi-font-family:Calibri;
1102        mso-bidi-theme-font:minor-latin;
1103        font-weight:bold;
1104        mso-bidi-font-weight:normal;}
1105p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1106        {mso-style-name:"GSAS-II text";
1107        mso-style-noshow:yes;
1108        mso-style-priority:99;
1109        mso-style-unhide:no;
1110        mso-style-link:"GSAS-II text Char";
1111        margin:0in;
1112        margin-bottom:.0001pt;
1113        mso-pagination:widow-orphan;
1114        font-size:12.0pt;
1115        font-family:"Calibri",sans-serif;
1116        mso-ascii-font-family:Calibri;
1117        mso-ascii-theme-font:minor-latin;
1118        mso-fareast-font-family:"Times New Roman";
1119        mso-fareast-theme-font:minor-fareast;
1120        mso-hansi-font-family:Calibri;
1121        mso-hansi-theme-font:minor-latin;
1122        mso-bidi-font-family:Calibri;
1123        mso-bidi-theme-font:minor-latin;
1124        font-weight:bold;
1125        mso-bidi-font-weight:normal;}
1126span.SpellE
1127        {mso-style-name:"";
1128        mso-spl-e:yes;}
1129span.GramE
1130        {mso-style-name:"";
1131        mso-gram-e:yes;}
1132.MsoChpDefault
1133        {mso-style-type:export-only;
1134        mso-default-props:yes;
1135        font-size:10.0pt;
1136        mso-ansi-font-size:10.0pt;
1137        mso-bidi-font-size:10.0pt;
1138        font-family:"Calibri",sans-serif;
1139        mso-ascii-font-family:Calibri;
1140        mso-ascii-theme-font:minor-latin;
1141        mso-fareast-font-family:Calibri;
1142        mso-fareast-theme-font:minor-latin;
1143        mso-hansi-font-family:Calibri;
1144        mso-hansi-theme-font:minor-latin;
1145        mso-bidi-font-family:"Times New Roman";
1146        mso-bidi-theme-font:minor-bidi;}
1147@page WordSection1
1148        {size:8.5in 11.0in;
1149        margin:1.0in 1.0in 1.0in 1.0in;
1150        mso-header-margin:.5in;
1151        mso-footer-margin:.5in;
1152        mso-paper-source:0;}
1153div.WordSection1
1154        {page:WordSection1;}
1155 /* List Definitions */
1156 @list l0
1157        {mso-list-id:15860155;
1158        mso-list-type:hybrid;
1159        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1160@list l0:level1
1161        {mso-level-tab-stop:none;
1162        mso-level-number-position:left;
1163        margin-left:.75in;
1164        text-indent:-.25in;}
1165@list l0:level2
1166        {mso-level-number-format:alpha-lower;
1167        mso-level-tab-stop:none;
1168        mso-level-number-position:left;
1169        margin-left:1.25in;
1170        text-indent:-.25in;}
1171@list l0:level3
1172        {mso-level-number-format:roman-lower;
1173        mso-level-tab-stop:none;
1174        mso-level-number-position:right;
1175        margin-left:1.75in;
1176        text-indent:-9.0pt;}
1177@list l0:level4
1178        {mso-level-tab-stop:none;
1179        mso-level-number-position:left;
1180        margin-left:2.25in;
1181        text-indent:-.25in;}
1182@list l0:level5
1183        {mso-level-number-format:alpha-lower;
1184        mso-level-tab-stop:none;
1185        mso-level-number-position:left;
1186        margin-left:2.75in;
1187        text-indent:-.25in;}
1188@list l0:level6
1189        {mso-level-number-format:roman-lower;
1190        mso-level-tab-stop:none;
1191        mso-level-number-position:right;
1192        margin-left:3.25in;
1193        text-indent:-9.0pt;}
1194@list l0:level7
1195        {mso-level-tab-stop:none;
1196        mso-level-number-position:left;
1197        margin-left:3.75in;
1198        text-indent:-.25in;}
1199@list l0:level8
1200        {mso-level-number-format:alpha-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:left;
1203        margin-left:4.25in;
1204        text-indent:-.25in;}
1205@list l0:level9
1206        {mso-level-number-format:roman-lower;
1207        mso-level-tab-stop:none;
1208        mso-level-number-position:right;
1209        margin-left:4.75in;
1210        text-indent:-9.0pt;}
1211@list l1
1212        {mso-list-id:608973138;
1213        mso-list-type:hybrid;
1214        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1215@list l1:level1
1216        {mso-level-tab-stop:none;
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1411</head>
1412
1413<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1414
1415<div class=WordSection1>
1416
[4457]1417<h1>Magnetic Structures in GSAS-II – Tutorial I</h1>
[3611]1418
[4457]1419<P><BL>
1420  <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1421</BL></P><P></P>
1422
1423 
[3611]1424<h2>Introduction</h2>
1425
1426<p class=MsoNormal>In this and subsequent tutorials, we will show how GSAS-II
1427makes use of the Bilbao crystallographic server (<a
1428href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) <i style='mso-bidi-font-style:
1429normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
1430href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
143110.0pt;font-family:"Arial",sans-serif;color:windowtext;text-decoration:none;
[3639]1432text-underline:none'>Perez-Mato, JM; <span class=SpellE>Gallego</span>, SV; <span
1433class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and <span
[3723]1434class=SpellE>Aroyo</span>, MI <i>J. of Phys.: <span class=SpellE>Condens</span>
1435Matter</i> (2016), <b>28</b>:28601</span></a>) to determine magnetic crystal
1436structures. If you have not done so already, you may wish to do the Simple
1437Magnetic Structures tutorial first as it contains some background information
1438that will not be covered here. To make this work, your computer must have an
1439internet connection for GSAS-II to access this site. (We will supply the
1440project file that results after k-SUBGROUPSMAG is called in case you lack
1441internet access)</p>
[3611]1442
1443<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1444
[3723]1445<p class=MsoNormal>Starting with the grey group for the parent chemical
1446structure (e.g. Pnma1’) and any propagation vector (k-vector), k-SUBGROUPSMAG
1447operates by removing symmetry operators to generate magnetic space subgroups.
1448The remaining operators in each case are identified with a standard setting of
1449the known magnetic BNS space groups (2<sup>nd</sup> setting with inversion at
1450the origin as needed). It generally doesn’t stop until the lowest possible
1451symmetry (triclinic) is reached; there can be more than 100 of these possible
1452subgroups. For each one, the magnetic space group symbol, lattice
1453transformation matrix and any required translation of the original coordinates is
1454returned in a table of the results. In GSAS-II, a special version of the
[3624]1455k-SUBGROUPSMAG web page is called with the parent chemical space group
[3723]1456operations, your selected k-vectors and some option flags. It return an html file
1457containing a table which is parsed by GSAS-II to extract the generated magnetic
1458space groups, transformation matrices, origin shift vector, conjugacy classes
1459(if any) and super group lists. If the resulting space group is orthorhombic,
1460GSAS-II will by default transform the standard setting to a setting where the
1461unit cell axes orientation is preserved vs the chemical cell. GSAS-II will also
1462optionally examine the magnetic atom positions to determine if any or all can
1463carry a nonzero moment, flagging those space groups with atoms that can. This
1464simplifies the search for a correct description of the magnetic structure.</p>
[3624]1465
1466<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1467
1468<p class=MsoNormal>To see how this works for a simple case, we will repeat the
1469first exercise in the <b style='mso-bidi-font-weight:normal'><span
1470style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1471mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Simple
1472Magnetic Structures in GSAS-II</span></b> tutorial in this tutorial, skipping
1473some steps as these are not needed. We will <span class=SpellE>redetermine</span>
1474the magnetic structure for the simple antiferromagnet LaMnO<sub>3</sub> which
1475is a perovskite distorted by a strong <span class=SpellE>Jahn</span>-Teller
[3611]1476effect to an orthorhombic cell. Neutron powder diffraction data was obtained on
1477BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for providing the
1478data).</p>
1479
1480<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1481about the internet connection!).</p>
1482
1483<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1484
1485<h3>Step 1: Read in the data file</h3>
1486
1487<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1488text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1489style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1490style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1491the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1492mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1493minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1494to read the data file into the current GSAS-II project. This read option is set
1495to read any of the powder data formats defined for GSAS (angles in <span
1496class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1497the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1498style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1499mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1500format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1501style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1502mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1503format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1504style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1505directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1506style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1507mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1508format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1509style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1510mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1511format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1512them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1513minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1514style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1515mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1516minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1517Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
[3624]1518downloaded the exercise files (recommended), then the </span><b
[3611]1519style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1520mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
[3624]1521minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
[3611]1522style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1523entry will bring you to the location where the files have been downloaded. (It
1524is also possible to download them manually from <a
1525href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
1526In this case you will need to navigate to the download location manually.)<br>
1527For this tutorial you should see the data file in the file browser, but if
1528extensions on data files are not the expected ones, you may need to change the
[3624]1529file type to </span><b style='mso-bidi-font-weight:normal'><span
1530style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1531mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1532minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1533style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1534find the desired file.</span></p>
[3611]1535
1536<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1537auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1538style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1539style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1540the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1541mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3723]1542minor-latin'>LaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
[3611]1543mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1544minor-latin'> data</span> file in the first dialog and press <b
1545style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1546mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1547minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1548class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1549"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1550minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1551style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1552mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1553minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1554style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1555mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1556minor-latin'>Yes</span></b></span> button to proceed.</p>
1557
1558<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1559text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1560style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1561style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1562this data file does not define an instrument parameter file, a file dialog will
1563appear for you to select the correct instrument parameter file. Select <b
1564style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1565mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3723]1566minor-latin'>BT1_Cu311.inst</span></b>; you may have to change the file type in
[3611]1567the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1568style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1569mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1570class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1571style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1573minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1574
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1583  <v:f eqn="prod @2 1 2"/>
1584  <v:f eqn="prod @3 21600 pixelWidth"/>
1585  <v:f eqn="prod @3 21600 pixelHeight"/>
1586  <v:f eqn="sum @0 0 1"/>
1587  <v:f eqn="prod @6 1 2"/>
1588  <v:f eqn="prod @7 21600 pixelWidth"/>
1589  <v:f eqn="sum @8 21600 0"/>
1590  <v:f eqn="prod @7 21600 pixelHeight"/>
1591  <v:f eqn="sum @10 21600 0"/>
1592 </v:formulas>
1593 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1594 <o:lock v:ext="edit" aspectratio="t"/>
[3639]1595</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1063" type="#_x0000_t75"
1596 style='width:319.5pt;height:216.75pt;visibility:visible;mso-wrap-style:square'>
[3611]1597 <v:imagedata src="Magnetic%20Structures-I_files/image001.png" o:title=""/>
1598</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
[3723]1599src="Magnetic%20Structures-I_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
[3611]1600
1601<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1602powder pattern</p>
1603
1604<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3626]1605 id="Picture_x0020_2" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:5in;
1606 height:368.25pt;visibility:visible;mso-wrap-style:square'>
[3723]1607 <v:imagedata src="Magnetic%20Structures-I_files/image003.png" o:title=""/>
[3624]1608</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
[3723]1609src="Magnetic%20Structures-I_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
[3611]1610
1611<h3>Step 2: Select Limits </h3>
1612
1613<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1614data than we need, so it is helpful to cut down the range and one probably
1615doesn’t want to use the two very broad peaks at the upper end of the pattern as
1616they don’t contain much information for the magnetic structure. One also should
1617be careful in selecting the lower limit especially for magnetic structure
1618studies as a small peak may be hidden at low angles that can decisively
1619determine a magnetic structure (there are none in this example, but this issue
1620will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1621normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1622minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1623item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1624"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1625data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1626style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1627mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1628set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1629normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1630minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1631and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1632style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1633mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1634to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1635mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1636<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1637mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1638minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1639to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1640and the red upper limit is just below that last two broad peaks. You may also
1641drag the limit lines to the desired location or place them by a left mouse
1642click on a data point for the lower limit or a right click on a data point for
1643the upper limit. The plot should look like</p>
1644
1645<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3626]1646 id="Picture_x0020_3" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:358.5pt;
1647 height:367.5pt;visibility:visible;mso-wrap-style:square'>
[3723]1648 <v:imagedata src="Magnetic%20Structures-I_files/image005.png" o:title=""/>
[3624]1649</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
[3723]1650src="Magnetic%20Structures-I_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
[3611]1651
1652<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1653
1654<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1655text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1656style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1657style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1658the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1659mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1660minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1661information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1662option is set to read Crystallographic Information Files (CIF). Other submenu
1663items will read phase information in other formats.<span
1664style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1665Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1666normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1667minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1668mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
[3723]1669style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1670menu entry to open this page and downloaded the exercise files (recommended),
1671then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
[3626]1672"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1673Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
[3611]1674style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
[3626]1675entry will bring you to the location where the files have been downloaded. (It
1676is also possible to download them manually from <a
[3611]1677href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
1678In this case you will need to navigate to the download location manually.)</span></p>
1679
1680<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1681auto;text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1682style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1683style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1684the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1686minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1687mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1688minor-latin'> data</span> file in the first dialog and press <b
1689style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1691minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1692class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1693"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1694minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1697minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1698style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1700minor-latin'>Yes</span></b></span> button to proceed. You will get the
[3624]1701opportunity to change the phase name next (I took out the spaces!); press <b
1702style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1703mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1704minor-latin'>OK</span></b> to continue.</p>
[3611]1705
1706<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1707auto;text-indent:-.25in;mso-list:l2 level1 lfo4'><![if !supportLists]><span
1708style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1709style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1710is the histogram selection window; this connects the phase to the data so it
1711can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1712
1713<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
[3626]1714auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1715 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:283.5pt;height:227.25pt;
1716 visibility:visible;mso-wrap-style:square'>
[3723]1717 <v:imagedata src="Magnetic%20Structures-I_files/image007.png" o:title=""/>
[3624]1718</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
[3723]1719src="Magnetic%20Structures-I_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
[3611]1720
1721<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
1722the histogram (or press <b style='mso-bidi-font-weight:normal'><span
1723style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1724mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
1725and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1727minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
[3626]1728<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1729 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:343.5pt;height:219pt;
1730 visibility:visible;mso-wrap-style:square'>
[3723]1731 <v:imagedata src="Magnetic%20Structures-I_files/image009.png" o:title=""/>
[3624]1732</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
[3723]1733src="Magnetic%20Structures-I_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
[3611]1734
1735<h3>Step 4. Check powder pattern indexing</h3>
1736
1737<p class=MsoNormal>Here the objective is to determine how the reflection
[3723]1738positions generated from the chemical (“nuclear”) crystal structure lattice match
1739up with the peaks observed for this antiferromagnet. </p>
[3611]1740
1741<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1742text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
1743style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1744style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1745<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1746mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1747minor-latin'>Unit Cells List</span></b> from the tree entries under the
1748histogram (begins with PWDR); the Indexing controls will be shown<br>
[3624]1749<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
[3611]1750 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:348.75pt;height:125.25pt;
1751 visibility:visible;mso-wrap-style:square'>
1752 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
1753</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
[3723]1754src="Magnetic%20Structures-I_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
[3611]1755
1756<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1757auto'>This can be use lattice parameters &amp; space groups to generate
1758expected reflection positions to check against the peaks in the powder pattern.
1759</p>
1760
1761<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1762auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
1763style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1764style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1765could then enter <span class=SpellE>Bravais</span> lattice, choose space group
1766&amp; enter lattice parameters by hand, but the easy way is to use the chemical
1767lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1768style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1769mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1770Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1771appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1772style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1773mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
1774This was taken from the Phases present in this project; there could be more
1775than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1776normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1777minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1778menu item allows you to get lattice information from any one of the other phase
1779containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1780style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1781mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1782and the Indexing controls will be change<br>
[3626]1783<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1784 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:342pt;height:122.25pt;
1785 visibility:visible;mso-wrap-style:square'>
[3723]1786 <v:imagedata src="Magnetic%20Structures-I_files/image013.png" o:title=""/>
[3624]1787</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
[3723]1788src="Magnetic%20Structures-I_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
[3611]1789showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
1790class=SpellE>cif</span> file and the powder pattern will change showing the
[3624]1791lines for P n m a and the LaMnO<sub>3</sub> lattice parameters. Change the
1792space group to <b style='mso-bidi-font-weight:normal'><span style='font-family:
1793"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1794minor-latin;mso-bidi-theme-font:minor-latin'>P m <span class=SpellE>m</span> <span
1795class=SpellE>m</span></span></b>; the plot will change showing the new lines.</p>
[3611]1796
[3624]1797<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
1798style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1799 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:279.75pt;
1800 visibility:visible;mso-wrap-style:square'>
[3723]1801 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
[3611]1802</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
[3723]1803src="Magnetic%20Structures-I_files/image016.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
[3611]1804
[3624]1805<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
1806the magnetic lattice is the same as the chemical cell. It just has some magnetically
1807allowed reflections that were forbidden in the space group P n m a. No doubling
1808of the unit cell along any axes is needed, this makes the magnetic propagation
1809vector, <span class=SpellE>kx</span> <span class=SpellE>ky</span> <span
1810class=SpellE>kz</span> = 0<span class=GramE>,0,0</span>; this will be needed in
1811the next step. Now change the space group back to <b style='mso-bidi-font-weight:
1812normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1813minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
1814m n a</span></b> (<b style='mso-bidi-font-weight:normal'>VERY IMPORTANT!) </b>or
1815else repeat the<b style='mso-bidi-font-weight:normal'> </b><b style='mso-bidi-font-weight:
1816normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1817minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1818Index/Refine/Load Cell </span></b>done in step 2 above to recover the LaMnO<sub>3</sub>
1819data.</p>
[3611]1820
1821<h3>Step 5. Run k-SUBGROUPSMAG</h3>
1822
1823<p class=MsoNormal>In this next step, you will be accessing the Bilbao
1824crystallographic server so you must be connected to the internet. In the Cell
1825Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
1826style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1827mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
1828k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1829
1830<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3723]1831 id="Picture_x0020_9" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
1832 height:225.75pt;visibility:visible;mso-wrap-style:square'>
1833 <v:imagedata src="Magnetic%20Structures-I_files/image017.png" o:title=""/>
[3688]1834</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
[3723]1835src="Magnetic%20Structures-I_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
[3611]1836
[3624]1837<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1838space group is taken from the Space Group entry on the Unit Cells window. Since
1839we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
1840class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
1841entries as they are. Do select <span class=SpellE><b style='mso-bidi-font-weight:
1842normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1843minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>
1844from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1846minor-latin'>test for mag. atoms</span></b> pulldown as that will restrict the
1847models to those with a nonzero magnetic moment on the <span class=SpellE>Mn</span>
1848atoms. We will discuss the other options in another tutorial. Press <b
[3611]1849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3624]1851minor-latin'>Ok</span></b>. A popup dialog will appear reminding you how to
1852cite the Bilbao routine in any paper you write using this facility.</p>
[3611]1853
1854<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1855 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
1856 height:123.75pt;visibility:visible;mso-wrap-style:square'>
[3723]1857 <v:imagedata src="Magnetic%20Structures-I_files/image019.png" o:title=""/>
[3611]1858</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
[3723]1859src="Magnetic%20Structures-I_files/image020.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
[3611]1860
1861<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1862style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1863mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1864the nag note will also appear on the console and after a pause, the console
1865will show “request OK” indicating that the Bilbao site has responded with some
1866results. GSAS-II will next display a File Dialog asking for a project name to
1867save this project; change the directory to a useful place for your work on this
1868tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1869normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1870minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
1871base.<o:p></o:p></span></b></p>
1872
[3624]1873<p class=MsoNormal>The GSAS-II data window will display the results from
1874k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1875this file is located in the same location as the powder data and <span
1876class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1877normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1878minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1879Project</span></b> from the main menu to access it “<b style='mso-bidi-font-weight:
1880normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1881minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
1882<span class=SpellE>base.gpx</span></span></b>”).</p>
[3611]1883
1884<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3723]1885 id="_x0000_i1053" type="#_x0000_t75" style='width:357.75pt;height:240.75pt;
1886 visibility:visible;mso-wrap-style:square'>
1887 <v:imagedata src="Magnetic%20Structures-I_files/image021.png" o:title=""/>
1888</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=321
1889src="Magnetic%20Structures-I_files/image022.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
[3611]1890
1891<p class=MsoNormal>The table shows all the magnetic space groups that are
1892possible starting with P n m <span class=GramE>a and</span> zero propagation
[3723]1893vector; this is noted in the table heading. Notice that it goes all the way to
1894a triclinic P1 magnetic space group; you probably will never need to go that
1895far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
1896possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
[3639]1897symmetries of the transformed atom positions (there may be more than one). The <span
1898class=SpellE>Uniq</span> column indicates how many unique <span class=SpellE>Mn</span>
1899atoms are present in the magnetic structure; usually one wants to select one
1900with the smallest number of magnetic sites. Each entry also shows the
1901transformation matrix in symbolic form and the necessary origin shift so that
[3723]1902the new structure is properly positioned to satisfy the new space group. <span
1903class=SpellE><span class=GramE>nConj</span></span> indicates how many other
1904magnetic space groups are members of the conjugate class (in this case only 1
1905for every space group) and <span class=SpellE>nSup</span> shows how many super
1906groups there are for each space group. Those with only one may have just the
1907parent space group as their super group; these are the “maximal” subgroups
1908resulting from the loss of just a single symmetry generator. The orthorhombic
1909ones (1-24) are all transformed so the cell matches the parent; this is the
1910default action. K-SUBGROUPSMAG returned these in the standard orthorhombic
1911setting; GSAS-II reset these to match the parent. The <b style='mso-bidi-font-weight:
1912normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1913minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b>
1914box is for you to test the reflection indexing of each structure to be sure all
1915the magnetic peaks are included. Try each of the first 3 that are marked Keep
1916(you may recognize these from the Simple Magnetic tutorial). As you select each
1917one the powder pattern will be replotted showing the allowed lines. For the 2<sup>nd</sup>
1918one, <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1919style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1920mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pn’ma</span></b></span><b
[3611]1921style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1922mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3639]1923minor-latin'>’</span></b>, the plot shows all lines indexed (apart from the
1924contaminant peak at 15.69°2&#920;).</p>
[3611]1925
1926<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]1927 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;
1928 height:367.5pt;visibility:visible;mso-wrap-style:square'>
[3723]1929 <v:imagedata src="Magnetic%20Structures-I_files/image023.png" o:title=""/>
[3624]1930</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
[3723]1931src="Magnetic%20Structures-I_files/image024.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
[3611]1932
1933<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
1934class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1935"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1936minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b></span> the <span
1937class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1938"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1939minor-latin;mso-bidi-theme-font:minor-latin'>Pnma</span></b></span> one as
1940well, it will index all the lines (even showing two that straddle the
1941contaminant line). You can then <span class=SpellE><span class=GramE>un”</span><b
1942style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1943mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3723]1944minor-latin'>Keep</span></b></span>” the other 2 choices so they don’t appear
1945in a later step where you select the magnetic phase. Now do a <b
1946style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1947mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1948minor-latin'>Save project</span></b>; that will save your choices for later
1949(there should be at least two).</p>
[3611]1950
1951<h3>Step 6. Select a magnetic phase</h3>
1952
[3624]1953<p class=MsoNormal>In the previous step we discovered two possible highest
1954symmetry magnetic structures that both indexed all the reflections in the
1955powder pattern (in one case even the contaminant line) and allowed the <span
1956class=SpellE>Mn</span> atom sites to have magnetic moments. We will see those
1957next. Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1958"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1959minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b> phase from the
1960GSAS-II data tree (under Phases). The General tab is shown for this nuclear
1961phase.</p>
[3611]1962
1963<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3626]1964 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
[3624]1965 height:217.5pt;visibility:visible;mso-wrap-style:square'>
[3723]1966 <v:imagedata src="Magnetic%20Structures-I_files/image025.png" o:title=""/>
[3626]1967</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=290
[3723]1968src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
[3611]1969
1970<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1971style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1972mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
[3688]1973magnetic/subgroup phase</span></b>; that will make a small popup dialog</p>
[3611]1974
1975<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]1976 id="Picture_x0020_49" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:207.75pt;
1977 height:222.75pt;visibility:visible;mso-wrap-style:square'>
[3723]1978 <v:imagedata src="Magnetic%20Structures-I_files/image027.png" o:title=""/>
[3624]1979</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
[3723]1980src="Magnetic%20Structures-I_files/image028.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
[3611]1981
1982<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
[3723]1983Unit Cells table; for each you see the transformation and vector (occasionally
1984two results will have the same space group but have different vectors). Select
1985the 1<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
1986style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1987mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1988a new popup dialog will appear.</p>
[3611]1989
1990<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]1991 id="Picture_x0020_50" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:262.5pt;
[3611]1992 height:92.25pt;visibility:visible;mso-wrap-style:square'>
[3723]1993 <v:imagedata src="Magnetic%20Structures-I_files/image029.png" o:title=""/>
[3611]1994</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
[3723]1995src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
[3611]1996
[3626]1997<p class=MsoNormal>This shows the magnetic atoms in this structure and allows
[3723]1998one to reject certain ones that are known to not be magnetic. If you press Delete
1999then this space group will be unmarked Keep in the Unit Cell List and will not
2000be available for a future selection. If you select No then nothing will happen
2001and you can find this space group in a subsequent try of Select magnetic phase.
2002This space group is the desired one; press <span class=GramE><b
[3611]2003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3626]2005minor-latin'>Yes</span></b></span> to select it. The project will be saved
2006first, then a File Dialog box will appear offering a new project file name (<b
[3624]2007style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2008mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3626]2009minor-latin'>LaMnO3 mag_2.gpx</span></b>) for saving the project and renaming
2010it. It will be in the same directory as the original one (LaMnO3 <span
2011class=SpellE>base.gpx</span>). Press <b style='mso-bidi-font-weight:normal'><span
2012style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2013mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>;
2014the new project will be opened to the General tab for magnetic phase just
2015created.</p>
[3611]2016
2017<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2018 id="Picture_x0020_17" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357pt;
2019 height:232.5pt;visibility:visible;mso-wrap-style:square'>
[3723]2020 <v:imagedata src="Magnetic%20Structures-I_files/image031.png" o:title=""/>
[3611]2021</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
[3723]2022src="Magnetic%20Structures-I_files/image032.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
[3611]2023
[3723]2024<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
2025phase type is magnetic and there are magnetic spin operator selections part way
2026down the page. These are properly set for the chosen magnetic space group <span
[3624]2027class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”.
2028You also can see the <span class=SpellE>Lande</span>’ g factor can be changed
2029if needed and it only contains the <span class=SpellE>Mn</span> atom. Notice
2030that the base project is unchanged (and closed) in this process. That allows
2031you to go back to it to try another magnetic phase if necessary (in this case
2032the <span class=SpellE>Pnma</span> phase). Also note that the k-SUBGROUPSMAG
[3626]2033results table has been deleted from the Unit Cells List; this keeps you from
2034inadvertently making a second magnetic phase in this project that would clash
2035with the first one. Now, let’s explore the <span class=SpellE>Pn’ma</span>’
2036magnetic structure.</p>
[3611]2037
2038<h3>Step 7. Solving the magnetic structure</h3>
2039
[3624]2040<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
[3611]2041style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
2042mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
2043style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
[3624]2044</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
[3611]2045
[3624]2046<p class=MsoNormal>So now we have a spin arrangement to consider, <span
2047class=SpellE>Pn’ma</span>’, but we do not know the magnetic moment components, <span
2048class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>. However, since
2049the 1<sup>st </sup>reflection (the 010) is magnetic and strong, it is likely
2050that the value of <span class=GramE>My=</span>0. We can force this (to avoid
2051refinement problems) by making a ‘hold’ on its value. Select the <b
2052style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2053mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2054minor-latin'>Constraints</span></b> item from the GSAS-II tree; it will show
2055the constraints generated when the magnetic phase was made</p>
[3611]2056
2057<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2058
2059<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3723]2060 id="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;height:139.5pt;
[3688]2061 visibility:visible;mso-wrap-style:square'>
[3723]2062 <v:imagedata src="Magnetic%20Structures-I_files/image033.png" o:title=""/>
2063</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=186
2064src="Magnetic%20Structures-I_files/image034.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
[3611]2065
2066<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2067style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2068mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2069class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2070style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2071mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3624]2072minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
[3611]2073
2074<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2075 id="Picture_x0020_19" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:361.5pt;
2076 height:175.5pt;visibility:visible;mso-wrap-style:square'>
[3723]2077 <v:imagedata src="Magnetic%20Structures-I_files/image035.png" o:title=""/>
[3611]2078</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
[3688]2079src="Magnetic%20Structures-I_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
[3611]2080
2081<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
2082in the Name Filter box</p>
2083
2084<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2085 id="Picture_x0020_20" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:361.5pt;
2086 height:175.5pt;visibility:visible;mso-wrap-style:square'>
[3723]2087 <v:imagedata src="Magnetic%20Structures-I_files/image037.png" o:title=""/>
[3611]2088</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
[3688]2089src="Magnetic%20Structures-I_files/image038.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
[3611]2090
2091<p class=MsoNormal>Select the entry and press OK; the constraint window will
2092show the Hold at the bottom of the list.</p>
2093
2094<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3723]2095 id="_x0000_i1044" type="#_x0000_t75" style='width:362.25pt;height:141pt;
[3688]2096 visibility:visible;mso-wrap-style:square'>
2097 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
[3723]2098</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=188
[3688]2099src="Magnetic%20Structures-I_files/image040.gif" v:shapes="_x0000_i1044"><![endif]></span></p>
[3611]2100
2101<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2102normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2103minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
[3624]2104<span class=SpellE>Mn</span> O3 mag_2</span></b> and the <b style='mso-bidi-font-weight:
[3611]2105normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2106minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
[3624]2107tab; you should see</p>
[3611]2108
2109<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3626]2110 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:361.5pt;
[3611]2111 height:80.25pt;visibility:visible;mso-wrap-style:square'>
[3723]2112 <v:imagedata src="Magnetic%20Structures-I_files/image041.png" o:title=""/>
[3626]2113</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=107
[3723]2114src="Magnetic%20Structures-I_files/image042.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
[3611]2115
2116<p class=MsoNormal>The least squares will not begin a refinement of <span
2117class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2118since either +/- values are equally possible; the result will be a singularity.
2119So these values must be offset so set them to <b style='mso-bidi-font-weight:
2120normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2121minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2122each. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2123mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2124minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
[3624]2125to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
[3611]2126
2127<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2128 id="Picture_x0020_23" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:360.75pt;
2129 height:294pt;visibility:visible;mso-wrap-style:square'>
[3723]2130 <v:imagedata src="Magnetic%20Structures-I_files/image043.png" o:title=""/>
[3611]2131</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
[3723]2132src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
[3611]2133
2134<p class=MsoNormal>There does not appear to be any calculated magnetic
[3688]2135intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2136shows that some intensity was obtained, but clearly not enough.</p>
[3611]2137
2138<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2139 id="Picture_x0020_24" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:359.25pt;
2140 height:293.25pt;visibility:visible;mso-wrap-style:square'>
[3723]2141 <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
[3611]2142</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
[3723]2143src="Magnetic%20Structures-I_files/image046.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
[3611]2144
2145<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2146squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2147to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2148mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2149minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2150style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2151mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2152The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
[3624]2153the low angle portion will show a much better fit.</p>
[3611]2154
2155<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2156 id="Picture_x0020_25" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:361.5pt;
2157 height:294.75pt;visibility:visible;mso-wrap-style:square'>
[3723]2158 <v:imagedata src="Magnetic%20Structures-I_files/image047.png" o:title=""/>
[3611]2159</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
[3723]2160src="Magnetic%20Structures-I_files/image048.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
[3611]2161
2162<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2163refinement still needs to be done, we’ll do that in the next step after we test
2164the <span class=SpellE>Pnma</span> model. <b style='mso-bidi-font-weight:normal'><span
2165style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2166mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2167the project.</p>
2168
[3624]2169<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
[3611]2170style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
2171mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
2172style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
[3624]2173</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
[3611]2174
2175<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2177mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 <span
2178class=SpellE>base.gpx</span></span></b> file saved at Step 5 above. Select <b
2179style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2180mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2181minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase from the
[3624]2182GSAS-II tree; the General tab will be shown</p>
[3611]2183
2184<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2185 id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:5in;
2186 height:204.75pt;visibility:visible;mso-wrap-style:square'>
[3723]2187 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
[3611]2188</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
[3723]2189src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
[3611]2190
[3624]2191<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2192style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2193mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2194magnetic phase</span></b>; the magnetic phase selection box will show again</p>
[3611]2195
2196<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]2197 id="Picture_x0020_54" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:207.75pt;
2198 height:222.75pt;visibility:visible;mso-wrap-style:square'>
[3723]2199 <v:imagedata src="Magnetic%20Structures-I_files/image027.png" o:title=""/>
[3624]2200</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
[3723]2201src="Magnetic%20Structures-I_files/image028.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
[3611]2202
[3624]2203<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
2204normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2205minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>(8)
2206<span class=SpellE>Pnma</span>; (<span class=SpellE>a<span class=GramE>,b,c</span></span>)
2207+ (0,0,0)</span></b>” and press <b style='mso-bidi-font-weight:normal'><span
2208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2209mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2210A new popup dialog will appear</p>
[3611]2211
2212<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]2213 id="Picture_x0020_55" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:262.5pt;
[3611]2214 height:92.25pt;visibility:visible;mso-wrap-style:square'>
[3723]2215 <v:imagedata src="Magnetic%20Structures-I_files/image051.png" o:title=""/>
[3611]2216</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
[3723]2217src="Magnetic%20Structures-I_files/image052.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
[3611]2218
[3626]2219<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2221mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
2222to select this choice; a File dialog will appear with a new project name for
2223this magnet model (<b style='mso-bidi-font-weight:normal'><span
2224style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2225mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2226mag_8.gpx</span></b>). Press <b style='mso-bidi-font-weight:normal'><span
2227style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2228mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
[3624]2229to select it; the projects will be exchanged opening the new magnetic one
[3611]2230showing the <span class=SpellE>Pnma</span> magnetic phase</p>
2231
2232<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2233 id="Picture_x0020_30" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363pt;
2234 height:233.25pt;visibility:visible;mso-wrap-style:square'>
[3723]2235 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
[3611]2236</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
[3723]2237src="Magnetic%20Structures-I_files/image054.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
[3611]2238
2239<p class=MsoNormal>This time all the spin operators are “black”. Select the
2240Atoms tab</p>
2241
2242<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2243 id="Picture_x0020_33" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:5in;
2244 height:88.5pt;visibility:visible;mso-wrap-style:square'>
[3723]2245 <v:imagedata src="Magnetic%20Structures-I_files/image055.png" o:title=""/>
[3611]2246</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
[3723]2247src="Magnetic%20Structures-I_files/image056.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
[3611]2248
2249<p class=MsoNormal>Again, one can make the same argument that since the 010
2250reflection is large then <span class=GramE>My</span> should be zero. Set <span
2251class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2252"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2253minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2254class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2255"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2256minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2257then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2258"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2259minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2260hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2261mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2262minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Do <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;mso-bidi-theme-font:
2265minor-latin'>Calculate/Refine</span></b> from the main menu to do a Rietveld
2266refinement. It converges to <span class=SpellE>Rwp</span> ~14%; about the same
2267as the <span class=SpellE>Pn’ma</span>’ model at the same step. The low angle
[3624]2268portion of the powder pattern shows</p>
[3611]2269
2270<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2271 id="Picture_x0020_34" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:358.5pt;
2272 height:292.5pt;visibility:visible;mso-wrap-style:square'>
[3723]2273 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
[3611]2274</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
[3723]2275src="Magnetic%20Structures-I_files/image058.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
[3611]2276
2277<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2278but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2279&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2280refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2281normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2282minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2283and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2284"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2285minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2286residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2287portion will show a much better fit which is very similar, but slightly poorer
2288than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2289examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2290same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
[3624]2291need2 instances of GSAS-II running to do this)</p>
[3611]2292
2293<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]2294 id="Picture_x0020_37" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:5in;
2295 height:123pt;visibility:visible;mso-wrap-style:square'>
[3723]2296 <v:imagedata src="Magnetic%20Structures-I_files/image059.png" o:title=""/>
[3624]2297</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
[3723]2298src="Magnetic%20Structures-I_files/image060.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
[3611]2299
2300<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3624]2301 id="Picture_x0020_38" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:358.5pt;
2302 height:114pt;visibility:visible;mso-wrap-style:square'>
[3723]2303 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
[3624]2304</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
[3723]2305src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
[3611]2306
2307<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
230834.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2309and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2310class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2311is selected as probably correct. NB: neither model produced any intensity for
2312the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2313contaminating phase; we can either ignore it or exclude it in the final
[3624]2314refinements.</p>
[3611]2315
2316<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
[3624]2317for LaMnO<sub>3</sub></h3>
[3611]2318
[3688]2319<p class=MsoNormal>Reopen the <b style='mso-bidi-font-weight:normal'><span
[3611]2320style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2321mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
[3624]2322class=SpellE>Mn</span> O3 mag_2.gpx</span></b> project file which should have
[3611]2323the <span class=SpellE>Pn’ma</span>’ model for the magnetic structure, and look
[3624]2324at the powder pattern to decide how to proceed to complete the refinement.</p>
[3611]2325
2326<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2327 id="Picture_x0020_39" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
2328 height:282.75pt;visibility:visible;mso-wrap-style:square'>
[3723]2329 <v:imagedata src="Magnetic%20Structures-I_files/image063.png" o:title=""/>
[3611]2330</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
[3723]2331src="Magnetic%20Structures-I_files/image064.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
[3611]2332
2333<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2334parameters and sample position need to be refined. It is important to remember
2335that if a parameter in one phase is varied then the corresponding one in the
2336other phase must also be varied, otherwise GSAS-II will report the error and
2337refuse to attempt the refinement. To set refinement of the lattice parameters,
2338bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2339"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2340minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2341phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2343mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2344cell</span></b> box for the lattice parameters. Then select <b
2345style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3624]2347minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
[3611]2348
2349<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2350 id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:358.5pt;
2351 height:225.75pt;visibility:visible;mso-wrap-style:square'>
[3723]2352 <v:imagedata src="Magnetic%20Structures-I_files/image065.png" o:title=""/>
[3611]2353</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
[3723]2354src="Magnetic%20Structures-I_files/image066.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
[3611]2355
2356<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2357style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2358Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2359"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2360minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2361style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2362mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2363minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2364the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2365"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2366minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2369minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2370Also, it would appear that the instrument parameters do not adequately describe
2371the anisotropic broadening of the lowest angle reflection so we will need to
2372include that. Select <b style='mso-bidi-font-weight:normal'><span
2373style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2374mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2375Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2376normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
[3688]2377minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U,
2378V, W &amp;</span></b> <b style='mso-bidi-font-weight:normal'><span
[3611]2379style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
[3688]2380mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L Refine</span></b>
2381boxes. Now do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2382"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2383minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> until
2384convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t change).
[3723]2385This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was ~6.2%
[3688]2386with a nice clean plot</p>
[3611]2387
2388<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2389 id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:358.5pt;
2390 height:282pt;visibility:visible;mso-wrap-style:square'>
[3723]2391 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
[3611]2392</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
[3723]2393src="Magnetic%20Structures-I_files/image068.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
[3611]2394
2395<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2396parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2397"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2398minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2399style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3624]2401minor-latin'>LaMnO3</span></b> phase, double click the refine column heading
2402and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2403"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2404minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b> &amp; <b
2405style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
[3611]2406mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2407minor-latin'>U.</span></b> This will add these parameters as allowed by
2408symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2409style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2410mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2411tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2412mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
[3624]2413minor-latin'>La <span class=SpellE>Mn</span> O3 mag_2</span></b> and double
[3611]2414click the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2415style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2416mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2417&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2418mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2419minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2420class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2421in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2422style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2423mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2424from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2425mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2426minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2427style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2428mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2429minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2430style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2431mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
[3723]2432until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 5.95% with
[3611]2433a plot that is hardly different from the previous one. If you press the ‘<b
2434style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2435mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2436minor-latin'>W’</span></b> key with the focus on the plot, GSAS-II will show
2437the weighted difference curve below the plot</p>
2438
2439<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2440 id="Picture_x0020_42" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:357.75pt;
2441 height:281.25pt;visibility:visible;mso-wrap-style:square'>
[3723]2442 <v:imagedata src="Magnetic%20Structures-I_files/image069.png" o:title=""/>
[3611]2443</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
[3723]2444src="Magnetic%20Structures-I_files/image070.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
[3611]2445
[3624]2446<p class=MsoNormal>This curve shows a couple of peaks which are from some
2447contaminating phase, but otherwise the fluctuations are mostly within 2<span
[3611]2448style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2449moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2450style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2451mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2452minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2453zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2454"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2455minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2456<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2457mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2458minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2459style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2460mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2461minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2462refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
[3624]2463was a valid assumption.</p>
[3611]2464
[3624]2465<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
[3611]2466
2467<p class=MsoNormal>To draw the magnetic structure select the <b
2468style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2470minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
[3624]2471have a single line matching that of the Atoms table with a few extra columns.</p>
[3611]2472
2473<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2474 id="Picture_x0020_43" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:362.25pt;
2475 height:84.75pt;visibility:visible;mso-wrap-style:square'>
[3723]2476 <v:imagedata src="Magnetic%20Structures-I_files/image071.png" o:title=""/>
[3611]2477</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
[3723]2478src="Magnetic%20Structures-I_files/image072.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
[3611]2479
2480<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2481atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2483mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2484style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2485mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2486minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
[3624]2487entries</p>
[3611]2488
2489<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
[3626]2490 id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:5in;
[3611]2491 height:139.5pt;visibility:visible;mso-wrap-style:square'>
[3723]2492 <v:imagedata src="Magnetic%20Structures-I_files/image073.png" o:title=""/>
[3626]2493</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=186
[3723]2494src="Magnetic%20Structures-I_files/image074.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
[3611]2495
2496<p class=MsoNormal>The plot will show the unit cell contents of <span
2497class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2498in layers along the b-axis with the <span class=GramE>moments</span>
[3723]2499antiparallel from one layer to the next. Some are red indicating that a spin
2500inversion operation was applied for that atom moment.</p>
[3611]2501
2502<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2503 id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
2504 height:368.25pt;visibility:visible;mso-wrap-style:square'>
[3723]2505 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
[3611]2506</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
[3723]2507src="Magnetic%20Structures-I_files/image076.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
[3611]2508
2509<p class=MsoNormal>This completes this tutorial; you can save the project if
2510you wish &amp; close GSAS-II.</p>
2511
2512<p class=MsoNormal>If desired you can try to repeat the 2<sup>nd</sup> example,
2513Ca doped LaMnO<sub>3</sub>, which is a ferromagnet. There is no cell doubling
2514so again the propagation vector <span class=SpellE>kx<span class=GramE>,ky,kz</span></span>
2515is zero and k-SUBGROUPSMAG will suggest 4 possible magnetic space groups for <span
2516class=SpellE>Pbnm</span> (a nonstandard variant of <span class=SpellE>Pnma</span>)
[3624]2517which have an even number of spin inversions. Again, if k-SUBGROUPSMAG is
2518unavailable, you can find the result in <b style='mso-bidi-font-weight:normal'><span
2519style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2520mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
[3626]2521class=SpellE>base.gpx</span></span></b>. There is no distinction based on
2522reflection extinctions, so all 4 must be tested as shown in the Simple Magnetic
2523Structures tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
[3624]2524magnetic structure is the best one.</p>
[3611]2525
2526<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2527
2528</div>
2529
2530</body>
2531
2532</html>
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