source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3604

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415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
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785        margin-right:0in;
786        mso-margin-bottom-alt:auto;
787        margin-left:0in;
788        mso-pagination:widow-orphan;
789        mso-outline-level:5;
790        font-size:12.0pt;
791        font-family:"Times New Roman",serif;
792        mso-fareast-font-family:"Times New Roman";
793        mso-fareast-theme-font:minor-fareast;
794        color:#4F4FFF;
795        font-weight:bold;}
796p.MsoTitle, li.MsoTitle, div.MsoTitle
797        {mso-style-noshow:yes;
798        mso-style-priority:10;
799        mso-style-unhide:no;
800        mso-style-qformat:yes;
801        mso-style-link:"Title Char";
802        mso-style-next:Normal;
803        margin-top:0in;
804        margin-right:0in;
805        margin-bottom:15.0pt;
806        margin-left:0in;
807        mso-add-space:auto;
808        mso-pagination:widow-orphan;
809        border:none;
810        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
811        mso-border-bottom-themecolor:accent1;
812        padding:0in;
813        mso-padding-alt:0in 0in 4.0pt 0in;
814        font-size:26.0pt;
815        font-family:"Calibri Light",sans-serif;
816        mso-ascii-font-family:"Calibri Light";
817        mso-ascii-theme-font:major-latin;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:major-fareast;
820        mso-hansi-font-family:"Calibri Light";
821        mso-hansi-theme-font:major-latin;
822        mso-bidi-font-family:"Times New Roman";
823        mso-bidi-theme-font:major-bidi;
824        color:#323E4F;
825        mso-themecolor:text2;
826        mso-themeshade:191;
827        letter-spacing:.25pt;
828        mso-font-kerning:14.0pt;}
829p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
830        {mso-style-noshow:yes;
831        mso-style-priority:10;
832        mso-style-unhide:no;
833        mso-style-qformat:yes;
834        mso-style-link:"Title Char";
835        mso-style-next:Normal;
836        mso-style-type:export-only;
837        margin:0in;
838        margin-bottom:.0001pt;
839        mso-add-space:auto;
840        mso-pagination:widow-orphan;
841        border:none;
842        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
843        mso-border-bottom-themecolor:accent1;
844        padding:0in;
845        mso-padding-alt:0in 0in 4.0pt 0in;
846        font-size:26.0pt;
847        font-family:"Calibri Light",sans-serif;
848        mso-ascii-font-family:"Calibri Light";
849        mso-ascii-theme-font:major-latin;
850        mso-fareast-font-family:"Times New Roman";
851        mso-fareast-theme-font:major-fareast;
852        mso-hansi-font-family:"Calibri Light";
853        mso-hansi-theme-font:major-latin;
854        mso-bidi-font-family:"Times New Roman";
855        mso-bidi-theme-font:major-bidi;
856        color:#323E4F;
857        mso-themecolor:text2;
858        mso-themeshade:191;
859        letter-spacing:.25pt;
860        mso-font-kerning:14.0pt;}
861p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
862        {mso-style-noshow:yes;
863        mso-style-priority:10;
864        mso-style-unhide:no;
865        mso-style-qformat:yes;
866        mso-style-link:"Title Char";
867        mso-style-next:Normal;
868        mso-style-type:export-only;
869        margin:0in;
870        margin-bottom:.0001pt;
871        mso-add-space:auto;
872        mso-pagination:widow-orphan;
873        border:none;
874        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
875        mso-border-bottom-themecolor:accent1;
876        padding:0in;
877        mso-padding-alt:0in 0in 4.0pt 0in;
878        font-size:26.0pt;
879        font-family:"Calibri Light",sans-serif;
880        mso-ascii-font-family:"Calibri Light";
881        mso-ascii-theme-font:major-latin;
882        mso-fareast-font-family:"Times New Roman";
883        mso-fareast-theme-font:major-fareast;
884        mso-hansi-font-family:"Calibri Light";
885        mso-hansi-theme-font:major-latin;
886        mso-bidi-font-family:"Times New Roman";
887        mso-bidi-theme-font:major-bidi;
888        color:#323E4F;
889        mso-themecolor:text2;
890        mso-themeshade:191;
891        letter-spacing:.25pt;
892        mso-font-kerning:14.0pt;}
893p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
894        {mso-style-noshow:yes;
895        mso-style-priority:10;
896        mso-style-unhide:no;
897        mso-style-qformat:yes;
898        mso-style-link:"Title Char";
899        mso-style-next:Normal;
900        mso-style-type:export-only;
901        margin-top:0in;
902        margin-right:0in;
903        margin-bottom:15.0pt;
904        margin-left:0in;
905        mso-add-space:auto;
906        mso-pagination:widow-orphan;
907        border:none;
908        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
909        mso-border-bottom-themecolor:accent1;
910        padding:0in;
911        mso-padding-alt:0in 0in 4.0pt 0in;
912        font-size:26.0pt;
913        font-family:"Calibri Light",sans-serif;
914        mso-ascii-font-family:"Calibri Light";
915        mso-ascii-theme-font:major-latin;
916        mso-fareast-font-family:"Times New Roman";
917        mso-fareast-theme-font:major-fareast;
918        mso-hansi-font-family:"Calibri Light";
919        mso-hansi-theme-font:major-latin;
920        mso-bidi-font-family:"Times New Roman";
921        mso-bidi-theme-font:major-bidi;
922        color:#323E4F;
923        mso-themecolor:text2;
924        mso-themeshade:191;
925        letter-spacing:.25pt;
926        mso-font-kerning:14.0pt;}
927a:link, span.MsoHyperlink
928        {mso-style-noshow:yes;
929        mso-style-priority:99;
930        color:blue;
931        text-decoration:underline;
932        text-underline:single;}
933a:visited, span.MsoHyperlinkFollowed
934        {mso-style-noshow:yes;
935        mso-style-priority:99;
936        color:purple;
937        text-decoration:underline;
938        text-underline:single;}
939p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
940        {mso-style-noshow:yes;
941        mso-style-priority:99;
942        mso-style-link:"Document Map Char";
943        margin:0in;
944        margin-bottom:.0001pt;
945        mso-pagination:widow-orphan;
946        font-size:8.0pt;
947        font-family:"Tahoma",sans-serif;
948        mso-fareast-font-family:"Times New Roman";
949        mso-fareast-theme-font:minor-fareast;}
950p
951        {mso-style-noshow:yes;
952        mso-style-priority:99;
953        mso-margin-top-alt:auto;
954        margin-right:0in;
955        mso-margin-bottom-alt:auto;
956        margin-left:0in;
957        mso-pagination:widow-orphan;
958        font-size:12.0pt;
959        font-family:"Times New Roman",serif;
960        mso-fareast-font-family:"Times New Roman";
961        mso-fareast-theme-font:minor-fareast;}
962pre
963        {mso-style-noshow:yes;
964        mso-style-priority:99;
965        mso-style-link:"HTML Preformatted Char";
966        margin:0in;
967        margin-bottom:.0001pt;
968        mso-pagination:widow-orphan;
969        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;
970        font-size:10.0pt;
971        font-family:"Courier New";
972        mso-fareast-font-family:"Times New Roman";}
973p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
974        {mso-style-noshow:yes;
975        mso-style-priority:99;
976        mso-style-link:"Balloon Text Char";
977        margin:0in;
978        margin-bottom:.0001pt;
979        mso-pagination:widow-orphan;
980        font-size:8.0pt;
981        font-family:"Tahoma",sans-serif;
982        mso-fareast-font-family:"Times New Roman";
983        mso-fareast-theme-font:minor-fareast;}
984span.MsoPlaceholderText
985        {mso-style-noshow:yes;
986        mso-style-priority:99;
987        mso-style-unhide:no;
988        color:gray;}
989p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
990        {mso-style-noshow:yes;
991        mso-style-priority:1;
992        mso-style-unhide:no;
993        mso-style-qformat:yes;
994        mso-style-parent:"";
995        margin:0in;
996        margin-bottom:.0001pt;
997        mso-pagination:widow-orphan;
998        font-size:12.0pt;
999        font-family:"Times New Roman",serif;
1000        mso-fareast-font-family:"Times New Roman";
1001        mso-fareast-theme-font:minor-fareast;}
1002p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1003        {mso-style-noshow:yes;
1004        mso-style-priority:34;
1005        mso-style-unhide:no;
1006        mso-style-qformat:yes;
1007        margin-top:0in;
1008        margin-right:0in;
1009        margin-bottom:0in;
1010        margin-left:.5in;
1011        margin-bottom:.0001pt;
1012        mso-add-space:auto;
1013        mso-pagination:widow-orphan;
1014        font-size:12.0pt;
1015        font-family:"Times New Roman",serif;
1016        mso-fareast-font-family:"Times New Roman";
1017        mso-fareast-theme-font:minor-fareast;}
1018p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1019        {mso-style-noshow:yes;
1020        mso-style-priority:34;
1021        mso-style-unhide:no;
1022        mso-style-qformat:yes;
1023        mso-style-type:export-only;
1024        margin-top:0in;
1025        margin-right:0in;
1026        margin-bottom:0in;
1027        margin-left:.5in;
1028        margin-bottom:.0001pt;
1029        mso-add-space:auto;
1030        mso-pagination:widow-orphan;
1031        font-size:12.0pt;
1032        font-family:"Times New Roman",serif;
1033        mso-fareast-font-family:"Times New Roman";
1034        mso-fareast-theme-font:minor-fareast;}
1035p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1036        {mso-style-noshow:yes;
1037        mso-style-priority:34;
1038        mso-style-unhide:no;
1039        mso-style-qformat:yes;
1040        mso-style-type:export-only;
1041        margin-top:0in;
1042        margin-right:0in;
1043        margin-bottom:0in;
1044        margin-left:.5in;
1045        margin-bottom:.0001pt;
1046        mso-add-space:auto;
1047        mso-pagination:widow-orphan;
1048        font-size:12.0pt;
1049        font-family:"Times New Roman",serif;
1050        mso-fareast-font-family:"Times New Roman";
1051        mso-fareast-theme-font:minor-fareast;}
1052p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1053        {mso-style-noshow:yes;
1054        mso-style-priority:34;
1055        mso-style-unhide:no;
1056        mso-style-qformat:yes;
1057        mso-style-type:export-only;
1058        margin-top:0in;
1059        margin-right:0in;
1060        margin-bottom:0in;
1061        margin-left:.5in;
1062        margin-bottom:.0001pt;
1063        mso-add-space:auto;
1064        mso-pagination:widow-orphan;
1065        font-size:12.0pt;
1066        font-family:"Times New Roman",serif;
1067        mso-fareast-font-family:"Times New Roman";
1068        mso-fareast-theme-font:minor-fareast;}
1069span.MsoIntenseReference
1070        {mso-style-priority:32;
1071        mso-style-unhide:no;
1072        mso-style-qformat:yes;
1073        font-variant:small-caps;
1074        color:#ED7D31;
1075        mso-themecolor:accent2;
1076        letter-spacing:.25pt;
1077        font-weight:bold;
1078        text-decoration:underline;
1079        text-underline:single;}
1080span.Heading1Char
1081        {mso-style-name:"Heading 1 Char";
1082        mso-style-priority:9;
1083        mso-style-unhide:no;
1084        mso-style-locked:yes;
1085        mso-style-link:"Heading 1";
1086        mso-ansi-font-size:24.0pt;
1087        mso-bidi-font-size:24.0pt;
1088        font-family:"Times New Roman",serif;
1089        mso-ascii-font-family:"Times New Roman";
1090        mso-fareast-font-family:"Times New Roman";
1091        mso-fareast-theme-font:minor-fareast;
1092        mso-hansi-font-family:"Times New Roman";
1093        mso-bidi-font-family:"Times New Roman";
1094        mso-font-kerning:18.0pt;
1095        font-weight:bold;}
1096span.Heading2Char
1097        {mso-style-name:"Heading 2 Char";
1098        mso-style-noshow:yes;
1099        mso-style-priority:9;
1100        mso-style-unhide:no;
1101        mso-style-locked:yes;
1102        mso-style-link:"Heading 2";
1103        mso-ansi-font-size:18.0pt;
1104        mso-bidi-font-size:18.0pt;
1105        font-family:"Times New Roman",serif;
1106        mso-ascii-font-family:"Times New Roman";
1107        mso-fareast-font-family:"Times New Roman";
1108        mso-fareast-theme-font:minor-fareast;
1109        mso-hansi-font-family:"Times New Roman";
1110        mso-bidi-font-family:"Times New Roman";
1111        font-weight:bold;}
1112span.Heading3Char
1113        {mso-style-name:"Heading 3 Char";
1114        mso-style-noshow:yes;
1115        mso-style-priority:9;
1116        mso-style-unhide:no;
1117        mso-style-locked:yes;
1118        mso-style-link:"Heading 3";
1119        mso-ansi-font-size:13.5pt;
1120        mso-bidi-font-size:13.5pt;
1121        font-family:"Times New Roman",serif;
1122        mso-ascii-font-family:"Times New Roman";
1123        mso-fareast-font-family:"Times New Roman";
1124        mso-fareast-theme-font:minor-fareast;
1125        mso-hansi-font-family:"Times New Roman";
1126        mso-bidi-font-family:"Times New Roman";
1127        font-weight:bold;}
1128span.Heading4Char
1129        {mso-style-name:"Heading 4 Char";
1130        mso-style-noshow:yes;
1131        mso-style-priority:9;
1132        mso-style-unhide:no;
1133        mso-style-locked:yes;
1134        mso-style-link:"Heading 4";
1135        mso-ansi-font-size:13.0pt;
1136        mso-bidi-font-size:13.0pt;
1137        font-family:"Calibri Light",sans-serif;
1138        mso-ascii-font-family:"Calibri Light";
1139        mso-ascii-theme-font:major-latin;
1140        mso-fareast-font-family:"Times New Roman";
1141        mso-fareast-theme-font:major-fareast;
1142        mso-hansi-font-family:"Calibri Light";
1143        mso-hansi-theme-font:major-latin;
1144        mso-bidi-font-family:"Times New Roman";
1145        mso-bidi-theme-font:major-bidi;
1146        color:#5B9BD5;
1147        mso-themecolor:accent1;
1148        font-weight:bold;
1149        font-style:italic;}
1150span.Heading5Char
1151        {mso-style-name:"Heading 5 Char";
1152        mso-style-noshow:yes;
1153        mso-style-priority:9;
1154        mso-style-unhide:no;
1155        mso-style-locked:yes;
1156        mso-style-link:"Heading 5";
1157        mso-ansi-font-size:12.0pt;
1158        mso-bidi-font-size:12.0pt;
1159        font-family:"Times New Roman",serif;
1160        mso-ascii-font-family:"Times New Roman";
1161        mso-fareast-font-family:"Times New Roman";
1162        mso-fareast-theme-font:minor-fareast;
1163        mso-hansi-font-family:"Times New Roman";
1164        mso-bidi-font-family:"Times New Roman";
1165        color:#4F4FFF;
1166        font-weight:bold;}
1167span.HTMLPreformattedChar
1168        {mso-style-name:"HTML Preformatted Char";
1169        mso-style-noshow:yes;
1170        mso-style-priority:99;
1171        mso-style-unhide:no;
1172        mso-style-locked:yes;
1173        mso-style-link:"HTML Preformatted";
1174        font-family:"Courier New";
1175        mso-ascii-font-family:"Courier New";
1176        mso-fareast-font-family:"Times New Roman";
1177        mso-hansi-font-family:"Courier New";
1178        mso-bidi-font-family:"Courier New";}
1179p.msonormal0, li.msonormal0, div.msonormal0
1180        {mso-style-name:msonormal;
1181        mso-style-noshow:yes;
1182        mso-style-priority:99;
1183        mso-style-unhide:no;
1184        mso-margin-top-alt:auto;
1185        margin-right:0in;
1186        mso-margin-bottom-alt:auto;
1187        margin-left:0in;
1188        mso-pagination:widow-orphan;
1189        font-size:12.0pt;
1190        font-family:"Times New Roman",serif;
1191        mso-fareast-font-family:"Times New Roman";
1192        mso-fareast-theme-font:minor-fareast;}
1193span.TitleChar
1194        {mso-style-name:"Title Char";
1195        mso-style-priority:10;
1196        mso-style-unhide:no;
1197        mso-style-locked:yes;
1198        mso-style-link:Title;
1199        mso-ansi-font-size:26.0pt;
1200        mso-bidi-font-size:26.0pt;
1201        font-family:"Calibri Light",sans-serif;
1202        mso-ascii-font-family:"Calibri Light";
1203        mso-ascii-theme-font:major-latin;
1204        mso-fareast-font-family:"Times New Roman";
1205        mso-fareast-theme-font:major-fareast;
1206        mso-hansi-font-family:"Calibri Light";
1207        mso-hansi-theme-font:major-latin;
1208        mso-bidi-font-family:"Times New Roman";
1209        mso-bidi-theme-font:major-bidi;
1210        color:#323E4F;
1211        mso-themecolor:text2;
1212        mso-themeshade:191;
1213        letter-spacing:.25pt;
1214        mso-font-kerning:14.0pt;}
1215span.DocumentMapChar
1216        {mso-style-name:"Document Map Char";
1217        mso-style-noshow:yes;
1218        mso-style-priority:99;
1219        mso-style-unhide:no;
1220        mso-style-locked:yes;
1221        mso-style-link:"Document Map";
1222        mso-ansi-font-size:8.0pt;
1223        mso-bidi-font-size:8.0pt;
1224        font-family:"Tahoma",sans-serif;
1225        mso-ascii-font-family:Tahoma;
1226        mso-fareast-font-family:"Times New Roman";
1227        mso-fareast-theme-font:minor-fareast;
1228        mso-hansi-font-family:Tahoma;
1229        mso-bidi-font-family:Tahoma;}
1230span.BalloonTextChar
1231        {mso-style-name:"Balloon Text Char";
1232        mso-style-noshow:yes;
1233        mso-style-priority:99;
1234        mso-style-unhide:no;
1235        mso-style-locked:yes;
1236        mso-style-link:"Balloon Text";
1237        mso-ansi-font-size:8.0pt;
1238        mso-bidi-font-size:8.0pt;
1239        font-family:"Tahoma",sans-serif;
1240        mso-ascii-font-family:Tahoma;
1241        mso-fareast-font-family:"Times New Roman";
1242        mso-fareast-theme-font:minor-fareast;
1243        mso-hansi-font-family:Tahoma;
1244        mso-bidi-font-family:Tahoma;}
1245span.SpellE
1246        {mso-style-name:"";
1247        mso-spl-e:yes;}
1248span.GramE
1249        {mso-style-name:"";
1250        mso-gram-e:yes;}
1251.MsoChpDefault
1252        {mso-style-type:export-only;
1253        mso-default-props:yes;
1254        font-size:10.0pt;
1255        mso-ansi-font-size:10.0pt;
1256        mso-bidi-font-size:10.0pt;
1257        font-family:"Calibri",sans-serif;
1258        mso-ascii-font-family:Calibri;
1259        mso-ascii-theme-font:minor-latin;
1260        mso-fareast-font-family:Calibri;
1261        mso-fareast-theme-font:minor-latin;
1262        mso-hansi-font-family:Calibri;
1263        mso-hansi-theme-font:minor-latin;
1264        mso-bidi-font-family:"Times New Roman";
1265        mso-bidi-theme-font:minor-bidi;}
1266@page WordSection1
1267        {size:8.5in 11.0in;
1268        margin:1.0in 1.0in 1.0in 1.0in;
1269        mso-header-margin:.5in;
1270        mso-footer-margin:.5in;
1271        mso-paper-source:0;}
1272div.WordSection1
1273        {page:WordSection1;}
1274 /* List Definitions */
1275 @list l0
1276        {mso-list-id:15860155;
1277        mso-list-type:hybrid;
1278        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1279@list l0:level1
1280        {mso-level-tab-stop:none;
1281        mso-level-number-position:left;
1282        margin-left:.75in;
1283        text-indent:-.25in;}
1284@list l0:level2
1285        {mso-level-number-format:alpha-lower;
1286        mso-level-tab-stop:none;
1287        mso-level-number-position:left;
1288        margin-left:1.25in;
1289        text-indent:-.25in;}
1290@list l0:level3
1291        {mso-level-number-format:roman-lower;
1292        mso-level-tab-stop:none;
1293        mso-level-number-position:right;
1294        margin-left:1.75in;
1295        text-indent:-9.0pt;}
1296@list l0:level4
1297        {mso-level-tab-stop:none;
1298        mso-level-number-position:left;
1299        margin-left:2.25in;
1300        text-indent:-.25in;}
1301@list l0:level5
1302        {mso-level-number-format:alpha-lower;
1303        mso-level-tab-stop:none;
1304        mso-level-number-position:left;
1305        margin-left:2.75in;
1306        text-indent:-.25in;}
1307@list l0:level6
1308        {mso-level-number-format:roman-lower;
1309        mso-level-tab-stop:none;
1310        mso-level-number-position:right;
1311        margin-left:3.25in;
1312        text-indent:-9.0pt;}
1313@list l0:level7
1314        {mso-level-tab-stop:none;
1315        mso-level-number-position:left;
1316        margin-left:3.75in;
1317        text-indent:-.25in;}
1318@list l0:level8
1319        {mso-level-number-format:alpha-lower;
1320        mso-level-tab-stop:none;
1321        mso-level-number-position:left;
1322        margin-left:4.25in;
1323        text-indent:-.25in;}
1324@list l0:level9
1325        {mso-level-number-format:roman-lower;
1326        mso-level-tab-stop:none;
1327        mso-level-number-position:right;
1328        margin-left:4.75in;
1329        text-indent:-9.0pt;}
1330@list l1
1331        {mso-list-id:608973138;
1332        mso-list-type:hybrid;
1333        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1334@list l1:level1
1335        {mso-level-tab-stop:none;
1336        mso-level-number-position:left;
1337        margin-left:.25in;
1338        text-indent:-.25in;}
1339@list l1:level2
1340        {mso-level-number-format:alpha-lower;
1341        mso-level-tab-stop:none;
1342        mso-level-number-position:left;
1343        margin-left:.75in;
1344        text-indent:-.25in;}
1345@list l1:level3
1346        {mso-level-number-format:roman-lower;
1347        mso-level-tab-stop:none;
1348        mso-level-number-position:right;
1349        margin-left:1.25in;
1350        text-indent:-9.0pt;}
1351@list l1:level4
1352        {mso-level-tab-stop:none;
1353        mso-level-number-position:left;
1354        margin-left:1.75in;
1355        text-indent:-.25in;}
1356@list l1:level5
1357        {mso-level-number-format:alpha-lower;
1358        mso-level-tab-stop:none;
1359        mso-level-number-position:left;
1360        margin-left:2.25in;
1361        text-indent:-.25in;}
1362@list l1:level6
1363        {mso-level-number-format:roman-lower;
1364        mso-level-tab-stop:none;
1365        mso-level-number-position:right;
1366        margin-left:2.75in;
1367        text-indent:-9.0pt;}
1368@list l1:level7
1369        {mso-level-tab-stop:none;
1370        mso-level-number-position:left;
1371        margin-left:3.25in;
1372        text-indent:-.25in;}
1373@list l1:level8
1374        {mso-level-number-format:alpha-lower;
1375        mso-level-tab-stop:none;
1376        mso-level-number-position:left;
1377        margin-left:3.75in;
1378        text-indent:-.25in;}
1379@list l1:level9
1380        {mso-level-number-format:roman-lower;
1381        mso-level-tab-stop:none;
1382        mso-level-number-position:right;
1383        margin-left:4.25in;
1384        text-indent:-9.0pt;}
1385@list l2
1386        {mso-list-id:724838487;
1387        mso-list-type:hybrid;
1388        mso-list-template-ids:-1805223932 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1389@list l2:level1
1390        {mso-level-tab-stop:none;
1391        mso-level-number-position:left;
1392        text-indent:-.25in;}
1393@list l2:level2
1394        {mso-level-number-format:alpha-lower;
1395        mso-level-tab-stop:none;
1396        mso-level-number-position:left;
1397        text-indent:-.25in;}
1398@list l2:level3
1399        {mso-level-number-format:roman-lower;
1400        mso-level-tab-stop:none;
1401        mso-level-number-position:right;
1402        text-indent:-9.0pt;}
1403@list l2:level4
1404        {mso-level-tab-stop:none;
1405        mso-level-number-position:left;
1406        text-indent:-.25in;}
1407@list l2:level5
1408        {mso-level-number-format:alpha-lower;
1409        mso-level-tab-stop:none;
1410        mso-level-number-position:left;
1411        text-indent:-.25in;}
1412@list l2:level6
1413        {mso-level-number-format:roman-lower;
1414        mso-level-tab-stop:none;
1415        mso-level-number-position:right;
1416        text-indent:-9.0pt;}
1417@list l2:level7
1418        {mso-level-tab-stop:none;
1419        mso-level-number-position:left;
1420        text-indent:-.25in;}
1421@list l2:level8
1422        {mso-level-number-format:alpha-lower;
1423        mso-level-tab-stop:none;
1424        mso-level-number-position:left;
1425        text-indent:-.25in;}
1426@list l2:level9
1427        {mso-level-number-format:roman-lower;
1428        mso-level-tab-stop:none;
1429        mso-level-number-position:right;
1430        text-indent:-9.0pt;}
1431@list l3
1432        {mso-list-id:974749577;
1433        mso-list-type:hybrid;
1434        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1435@list l3:level1
1436        {mso-level-tab-stop:none;
1437        mso-level-number-position:left;
1438        margin-left:.75in;
1439        text-indent:-.25in;}
1440@list l3:level2
1441        {mso-level-number-format:alpha-lower;
1442        mso-level-tab-stop:none;
1443        mso-level-number-position:left;
1444        margin-left:1.25in;
1445        text-indent:-.25in;}
1446@list l3:level3
1447        {mso-level-number-format:roman-lower;
1448        mso-level-tab-stop:none;
1449        mso-level-number-position:right;
1450        margin-left:1.75in;
1451        text-indent:-9.0pt;}
1452@list l3:level4
1453        {mso-level-tab-stop:none;
1454        mso-level-number-position:left;
1455        margin-left:2.25in;
1456        text-indent:-.25in;}
1457@list l3:level5
1458        {mso-level-number-format:alpha-lower;
1459        mso-level-tab-stop:none;
1460        mso-level-number-position:left;
1461        margin-left:2.75in;
1462        text-indent:-.25in;}
1463@list l3:level6
1464        {mso-level-number-format:roman-lower;
1465        mso-level-tab-stop:none;
1466        mso-level-number-position:right;
1467        margin-left:3.25in;
1468        text-indent:-9.0pt;}
1469@list l3:level7
1470        {mso-level-tab-stop:none;
1471        mso-level-number-position:left;
1472        margin-left:3.75in;
1473        text-indent:-.25in;}
1474@list l3:level8
1475        {mso-level-number-format:alpha-lower;
1476        mso-level-tab-stop:none;
1477        mso-level-number-position:left;
1478        margin-left:4.25in;
1479        text-indent:-.25in;}
1480@list l3:level9
1481        {mso-level-number-format:roman-lower;
1482        mso-level-tab-stop:none;
1483        mso-level-number-position:right;
1484        margin-left:4.75in;
1485        text-indent:-9.0pt;}
1486@list l4
1487        {mso-list-id:1479684003;
1488        mso-list-type:hybrid;
1489        mso-list-template-ids:1678017270 -1895020378 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1490@list l4:level1
1491        {mso-level-tab-stop:none;
1492        mso-level-number-position:left;
1493        margin-left:.25in;
1494        text-indent:-.25in;}
1495@list l4:level2
1496        {mso-level-number-format:alpha-lower;
1497        mso-level-tab-stop:none;
1498        mso-level-number-position:left;
1499        margin-left:.75in;
1500        text-indent:-.25in;}
1501@list l4:level3
1502        {mso-level-number-format:roman-lower;
1503        mso-level-tab-stop:none;
1504        mso-level-number-position:right;
1505        margin-left:1.25in;
1506        text-indent:-9.0pt;}
1507@list l4:level4
1508        {mso-level-tab-stop:none;
1509        mso-level-number-position:left;
1510        margin-left:1.75in;
1511        text-indent:-.25in;}
1512@list l4:level5
1513        {mso-level-number-format:alpha-lower;
1514        mso-level-tab-stop:none;
1515        mso-level-number-position:left;
1516        margin-left:2.25in;
1517        text-indent:-.25in;}
1518@list l4:level6
1519        {mso-level-number-format:roman-lower;
1520        mso-level-tab-stop:none;
1521        mso-level-number-position:right;
1522        margin-left:2.75in;
1523        text-indent:-9.0pt;}
1524@list l4:level7
1525        {mso-level-tab-stop:none;
1526        mso-level-number-position:left;
1527        margin-left:3.25in;
1528        text-indent:-.25in;}
1529@list l4:level8
1530        {mso-level-number-format:alpha-lower;
1531        mso-level-tab-stop:none;
1532        mso-level-number-position:left;
1533        margin-left:3.75in;
1534        text-indent:-.25in;}
1535@list l4:level9
1536        {mso-level-number-format:roman-lower;
1537        mso-level-tab-stop:none;
1538        mso-level-number-position:right;
1539        margin-left:4.25in;
1540        text-indent:-9.0pt;}
1541@list l5
1542        {mso-list-id:1494641284;
1543        mso-list-type:hybrid;
1544        mso-list-template-ids:1178630220 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1545@list l5:level1
1546        {mso-level-tab-stop:none;
1547        mso-level-number-position:left;
1548        margin-left:.25in;
1549        text-indent:-.25in;}
1550@list l5:level2
1551        {mso-level-number-format:alpha-lower;
1552        mso-level-tab-stop:none;
1553        mso-level-number-position:left;
1554        margin-left:.75in;
1555        text-indent:-.25in;}
1556@list l5:level3
1557        {mso-level-number-format:roman-lower;
1558        mso-level-tab-stop:none;
1559        mso-level-number-position:right;
1560        margin-left:1.25in;
1561        text-indent:-9.0pt;}
1562@list l5:level4
1563        {mso-level-tab-stop:none;
1564        mso-level-number-position:left;
1565        margin-left:1.75in;
1566        text-indent:-.25in;}
1567@list l5:level5
1568        {mso-level-number-format:alpha-lower;
1569        mso-level-tab-stop:none;
1570        mso-level-number-position:left;
1571        margin-left:2.25in;
1572        text-indent:-.25in;}
1573@list l5:level6
1574        {mso-level-number-format:roman-lower;
1575        mso-level-tab-stop:none;
1576        mso-level-number-position:right;
1577        margin-left:2.75in;
1578        text-indent:-9.0pt;}
1579@list l5:level7
1580        {mso-level-tab-stop:none;
1581        mso-level-number-position:left;
1582        margin-left:3.25in;
1583        text-indent:-.25in;}
1584@list l5:level8
1585        {mso-level-number-format:alpha-lower;
1586        mso-level-tab-stop:none;
1587        mso-level-number-position:left;
1588        margin-left:3.75in;
1589        text-indent:-.25in;}
1590@list l5:level9
1591        {mso-level-number-format:roman-lower;
1592        mso-level-tab-stop:none;
1593        mso-level-number-position:right;
1594        margin-left:4.25in;
1595        text-indent:-9.0pt;}
1596@list l6
1597        {mso-list-id:2054574863;
1598        mso-list-type:hybrid;
1599        mso-list-template-ids:-1794201240 2114096650 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1600@list l6:level1
1601        {mso-level-tab-stop:none;
1602        mso-level-number-position:left;
1603        text-indent:-.25in;}
1604@list l6:level2
1605        {mso-level-number-format:alpha-lower;
1606        mso-level-tab-stop:none;
1607        mso-level-number-position:left;
1608        text-indent:-.25in;}
1609@list l6:level3
1610        {mso-level-number-format:roman-lower;
1611        mso-level-tab-stop:none;
1612        mso-level-number-position:right;
1613        text-indent:-9.0pt;}
1614@list l6:level4
1615        {mso-level-tab-stop:none;
1616        mso-level-number-position:left;
1617        text-indent:-.25in;}
1618@list l6:level5
1619        {mso-level-number-format:alpha-lower;
1620        mso-level-tab-stop:none;
1621        mso-level-number-position:left;
1622        text-indent:-.25in;}
1623@list l6:level6
1624        {mso-level-number-format:roman-lower;
1625        mso-level-tab-stop:none;
1626        mso-level-number-position:right;
1627        text-indent:-9.0pt;}
1628@list l6:level7
1629        {mso-level-tab-stop:none;
1630        mso-level-number-position:left;
1631        text-indent:-.25in;}
1632@list l6:level8
1633        {mso-level-number-format:alpha-lower;
1634        mso-level-tab-stop:none;
1635        mso-level-number-position:left;
1636        text-indent:-.25in;}
1637@list l6:level9
1638        {mso-level-number-format:roman-lower;
1639        mso-level-tab-stop:none;
1640        mso-level-number-position:right;
1641        text-indent:-9.0pt;}
1642ol
1643        {margin-bottom:0in;}
1644ul
1645        {margin-bottom:0in;}
1646-->
1647</style>
1648<!--[if gte mso 10]>
1649<style>
1650 /* Style Definitions */
1651 table.MsoNormalTable
1652        {mso-style-name:"Table Normal";
1653        mso-tstyle-rowband-size:0;
1654        mso-tstyle-colband-size:0;
1655        mso-style-noshow:yes;
1656        mso-style-priority:99;
1657        mso-style-parent:"";
1658        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1659        mso-para-margin:0in;
1660        mso-para-margin-bottom:.0001pt;
1661        mso-pagination:widow-orphan;
1662        font-size:10.0pt;
1663        font-family:"Calibri",sans-serif;
1664        mso-ascii-font-family:Calibri;
1665        mso-ascii-theme-font:minor-latin;
1666        mso-hansi-font-family:Calibri;
1667        mso-hansi-theme-font:minor-latin;
1668        mso-bidi-font-family:"Times New Roman";
1669        mso-bidi-theme-font:minor-bidi;}
1670</style>
1671<![endif]--><!--[if gte mso 9]><xml>
1672 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1673</xml><![endif]--><!--[if gte mso 9]><xml>
1674 <o:shapelayout v:ext="edit">
1675  <o:idmap v:ext="edit" data="1"/>
1676 </o:shapelayout></xml><![endif]-->
1677</head>
1678
1679<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1680
1681<div class=WordSection1>
1682
1683<h1>Simple Magnetic Structures in GSAS-II </h1>
1684
1685<P><B>A video version of this tutorial is available at
1686<A href="https://anl.box.com/v/SimpleMagnetic" target="_blank">
1687https://anl.box.com/v/SimpleMagnetic</A></B></P>
1688
1689<h2>Introduction</h2>
1690
1691<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1692structure factor consists of two non-interacting components.</p>
1693
1694<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1695
1696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1697 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1698 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1699 <v:stroke joinstyle="miter"/>
1700 <v:formulas>
1701  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1702  <v:f eqn="sum @0 1 0"/>
1703  <v:f eqn="sum 0 0 @1"/>
1704  <v:f eqn="prod @2 1 2"/>
1705  <v:f eqn="prod @3 21600 pixelWidth"/>
1706  <v:f eqn="prod @3 21600 pixelHeight"/>
1707  <v:f eqn="sum @0 0 1"/>
1708  <v:f eqn="prod @6 1 2"/>
1709  <v:f eqn="prod @7 21600 pixelWidth"/>
1710  <v:f eqn="sum @8 21600 0"/>
1711  <v:f eqn="prod @7 21600 pixelHeight"/>
1712  <v:f eqn="sum @10 21600 0"/>
1713 </v:formulas>
1714 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1715 <o:lock v:ext="edit" aspectratio="t"/>
1716</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1099" type="#_x0000_t75"
1717 style='width:261pt;height:37.5pt;visibility:visible;mso-wrap-style:square'>
1718 <v:imagedata src="SimpleMagnetic_files/image001.png" o:title=""/>
1719</v:shape><![endif]--><![if !vml]><img width=348 height=50
1720src="SimpleMagnetic_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1721
1722<<<<<<< .mine
1723<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1724not polarized, the sample has no texture and there is only elastic scattering.
1725The first term is the ordinary nuclear structure factor found for all
1726crystalline materials and the second is the magnetic scattering. Note that the
1727result is a sum of squares implying that the nuclear and magnetic scattering
1728intensities are summed to give the total that is measured in a magnetic powder
1729diffraction experiment. This allows us to model the structure as two separate
1730crystalline phases; one consists of the chemical arrangement of all the atoms
1731in the crystal structure described with a conventional unit cell and space
1732group, and the other contains only the magnetic atoms in a perhaps different
1733unit cell with a magnetic space group to describe the atom and magnetic moment
1734||||||| .r3550
1735<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
1736polarized, the sample has no texture and there is only elastic scattering. The
1737first term is the ordinary nuclear structure factor found for all crystalline
1738materials and the second is the magnetic scattering. Note that the result is a
1739sum of squares implying that the nuclear and magnetic scattering intensities
1740are summed to give the total that is measured in a magnetic powder diffraction
1741experiment. This allows us to model the structure as two separate crystalline
1742phases; one consists of the chemical arrangement of all the atoms in the
1743crystal structure described with a conventional unit cell and space group, and
1744the other contains only the magnetic atoms in a perhaps different unit cell
1745with a magnetic space group to describe the atom and magnetic moment
1746=======
1747<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
1748polarized, the sample has no texture and there is only elastic scattering. The
1749first term is the ordinary nuclear structure factor found for all crystalline
1750materials and the second is the magnetic scattering. Note that the result is a
1751sum of squares implying that the nuclear and magnetic scattering intensities
1752are summed to give the total that is measured in a magnetic powder diffraction
1753experiment. This allows us to model the structure as two separate crystalline
1754phases; one consists of the arrangement of all the atoms in the
1755crystal structure described with a conventional unit cell and space
1756group (the chemical or sometimes "nuclear" structure), and
1757the other contains only the magnetic atoms in a perhaps different unit cell
1758with a magnetic space group to describe the atom and magnetic moment
1759>>>>>>> .r3603
1760arrangement (the magnetic structure).
1761Needless to say the magnetic ions only have one set of positions,
1762both phases must describe the same atomic
1763arrangement;  positions of the magnetic ions will be linked, as needed, by
1764constraints between the phases in order to maintain this arrangement.</p>
1765
1766<p class=MsoNormal>The magnetic scattering component has two factors</p>
1767
1768<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1769
1770<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1771 id="Picture_x0020_2" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:103.5pt;
1772 height:48pt;visibility:visible;mso-wrap-style:square'>
1773 <v:imagedata src="SimpleMagnetic_files/image002.png" o:title=""/>
1774</v:shape><![endif]--><![if !vml]><img width=138 height=64
1775src="SimpleMagnetic_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1776
1777<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1778is a scalar containing the magnetic form factor (<span class=SpellE><i
1779style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1780moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1781a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1782normal neutron scattering lengths. Thus, magnetic scattering intensities are
1783similar to those from the chemical structure. The first term (<span
1784class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1785depends on the projection of the magnetic moment onto the scattering vector for
1786the reflection. If the scattering vector (unit vector <span class=SpellE><b
1787style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1788to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1789then the magnetic scattering intensity is zero and is large if the vectors are
1790perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1791the structure by examining the observed magnetic intensities of low index
1792reflections.</p>
1793
1794<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1795
1796<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1797magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1798is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1799strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1800cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1801ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1802were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1803providing the data).</p>
1804
1805<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1806
1807<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1808
1809<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1810
1811<h3>Step 1: Read in the data file</h3>
1812
1813<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1814text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1815style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1816style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1817the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1819minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1820to read the data file into the current GSAS-II project. This read option is set
1821to read any of the powder data formats defined for GSAS (angles in <span
1822class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1823the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1824style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1825mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1826format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1827style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1828mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1829format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1830style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1831directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1832style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1833mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1834format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1835style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1836mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1837format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1838them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1839minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1840style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1841mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1842minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1843Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1844downloaded the exercise files (recommended), then the </span><span
1845class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1846"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1847Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1849mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1850minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1851style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1852entry will bring you to the location where the files have been downloaded. (It
1853is also possible to download them manually from <a
1854href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1855In this case you will need to navigate to the download location manually.)<br>
1856For this tutorial you should see the data file in the file browser, but if
1857extensions on data files are not the expected ones, you may need to change the
1858file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1859the desired file.</span></p>
1860
1861<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1862auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1863style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1864style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1865the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1866mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1867minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1868mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1869minor-latin'> data</span> file in the first dialog and press <b
1870style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1871mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1872minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1873class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1874"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1875minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1876style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1877mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1878minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1879style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1880mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1881minor-latin'>Yes</span></b></span> button to proceed.</p>
1882
1883<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1884text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1885style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1886style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1887this data file does not define an instrument parameter file, a file dialog will
1888appear for you to select the correct instrument parameter file. Select <b
1889style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1891minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1892the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1893style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1894mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1895class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1896style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1897mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1898minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1899
1900<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1901 o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1902 visibility:visible;mso-wrap-style:square'>
1903 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1904</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1905src="SimpleMagnetic_files/image078.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1906
1907<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1908powder pattern</p>
1909
1910<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1911 id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1912 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1913 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1914</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1915src="SimpleMagnetic_files/image080.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1916
1917<h3>Step 2: Select Limits </h3>
1918
1919<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1920data than we need, so it is helpful to cut down the range and one probably
1921doesn’t want to use the two very broad peaks at the upper end of the pattern as
1922they don’t contain much information for the magnetic structure. One also should
1923be careful in selecting the lower limit especially for magnetic structure
1924studies as a small peak may be hidden at low angles that can decisively
1925determine a magnetic structure (there are none in this example, but
1926this issue will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1927normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1928minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1929item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1930"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1931data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1932style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1933mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1934set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1935normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1936minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1937and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1938style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1939mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1940to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1941mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1942<b style='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:
1944minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1945to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1946and the red upper limit is just below that last two broad peaks. You may also
1947drag the limit lines to the desired location or place them by a left mouse
1948click on a data point for the lower limit or a right click on a data point for
1949the upper limit. The plot should look like</p>
1950
1951<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1952 id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1953 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1954 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1955</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1956src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1957
1958<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1959
1960<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1961text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1962style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1963style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1964the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1965mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1966minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1967information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1968option is set to read Crystallographic Information Files (CIF). Other submenu
1969items will read phase information in other formats.<span
1970style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1971Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1972normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1973minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1974mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1975style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1976menu entry to open this page and downloaded the exercise files (recommended),
1977then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1978style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1979mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1980minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1981normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1982minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1983mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1984Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1985location where the files have been downloaded. (It is also possible to download
1986them manually from <a
1987href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1988In this case you will need to navigate to the download location manually.)</span></p>
1989
1990<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1991auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1992style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1993style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1994the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1996minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1998minor-latin'> data</span> file in the first dialog and press <b
1999style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2000mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2001minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2002class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2003"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2004minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2005style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2006mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2007minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2008style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2009mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2010minor-latin'>Yes</span></b></span> button to proceed. You will get the
2011opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
2012normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2013minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2014to continue.</p>
2015
2016<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2017auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
2018style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2019style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
2020is the histogram selection window; this connects the phase to the data so it
2021can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
2022
2023<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2024auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
2025 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
2026 visibility:visible;mso-wrap-style:square'>
2027 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
2028</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2029src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2030
2031<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2032the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2033style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2034mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2035and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2036mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2037minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2038<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2039 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2040 visibility:visible;mso-wrap-style:square'>
2041 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2042</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2043src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2044
2045<h3>Step 4. Check powder pattern indexing</h3>
2046
2047<p class=MsoNormal>Here the objective is to determine how the reflection
2048positions generated from the chemical (“nuclear”) crystal structure lattice
2049match up with the peaks observed for this antiferromagnet. </p>
2050
2051<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2052text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2053style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2054style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2055<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2056mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2057minor-latin'>Unit Cells List</span></b> from the tree entries under the
2058histogram (begins with PWDR); the Indexing controls will be shown<br>
2059<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2060 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2061 visibility:visible;mso-wrap-style:square'>
2062 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2063</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2064src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2065
2066<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2067auto'>This can be use lattice parameters &amp; space groups to generate
2068expected reflection positions to check against the peaks in the powder pattern.
2069</p>
2070
2071<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2072auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2073style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2074style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2075could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2076&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2077lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2078style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2079mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2080Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2081appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2082style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2083mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2084This was taken from the Phases present in this project; there could be more
2085than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2086normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2087minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2088menu item allows you to get lattice information from any one of the other phase
2089containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2090style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2091mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2092and the Indexing controls will be change<br>
2093<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2094 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2095 visibility:visible;mso-wrap-style:square'>
2096 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2097</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2098src="SimpleMagnetic_files/image084.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2099showing the lattice constants for LaMnO3 you had obtained from the <span
2100class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2101class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2102the space group for LaMnO3 (P n m a).</p>
2103
2104<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2105auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2106style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2107style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2108the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2109mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2110minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2111after a short pause (while reflections are generated), the plot will show the
2112calculated reflection line positions.<br>
2113<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2114 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2115 visibility:visible;mso-wrap-style:square'>
2116 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2117</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2118src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2119
2120<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2121auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2122<<<<<<< .mine
2123lattice <span class=SpellE>Pmmm</span> which includes reflections that may be
2124space group extinct and/or magnetically extinct. NB: a reflection that is space
2125group extinct could still be allowed for magnetic scattering.</p>
2126||||||| .r3550
2127lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2128that may be space group extinct and/or magnetically extinct. BN: a reflection
2129that is space group extinct could still be allowed for magnetic scattering.</p>
2130=======
2131lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2132that may be space group extinct and/or magnetically extinct. N.B., a reflection
2133that is extinct due to the chemical structure space group could still be allowed for magnetic scattering.</p>
2134>>>>>>> .r3603
2135
2136<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2137auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2138style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2139style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2140in on the lowest part of the pattern to see details of the indexing<br>
2141<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2142 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2143 visibility:visible;mso-wrap-style:square'>
2144 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2145</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2146src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2147
2148<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2149auto'>Note that every observed peak is indexed (unfortunately the peak at
2150~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2151calculated lines that straddle it).</p>
2152
2153<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2154auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2155style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2156style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2157the space group to <b style='mso-bidi-font-weight:normal'><span
2158style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2159mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2160(near the bottom of the pull down); the indexing will immediately change<br>
2161<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2162 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2163 visibility:visible;mso-wrap-style:square'>
2164 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2165</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2166src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2167Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2168indexed; this is likely to be a magnetic only peak as expected from an
2169antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2170style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2172minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2173and put the cursor on these two in turn; a popup box will tell you they are the
2174(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2175the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2176magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2177but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2178don’t know yet if they are magnetically allowed or are zero because of the
2179magnetic moment direction.</p>
2180
2181<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2182auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2183style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2184style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2185the space group to <b style='mso-bidi-font-weight:normal'><span
2186style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2187mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2188the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2189normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2190minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2191the tab will be changed showing some more options</p>
2192
2193<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2194auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2195 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2196 visibility:visible;mso-wrap-style:square'>
2197 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2198</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2199src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2200
2201<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2202auto'><span class=GramE>and</span> the powder indexing lines will also change
2203showing every line to be indexed for the magnetic space group “P n m a”.
2204However there are other spin selections (8 in all!) that might be possible. We
2205have to introduce some “time reversal” operations (or “spin flips”). These are
2206given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2207style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2208mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2209or “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2210mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2211minor-latin'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2212(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2213style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2214mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2215minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2216style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2217mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2218for each; each time the plot will show the allowed reflections. Unfortunately
2219this is not very definitive for selecting the magnetic space group; 4 choices
2220will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2221class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2222class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2223class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2224to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2225reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2226choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2227If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2228style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2229mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2230style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2231mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2232minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2233appear showing the magnetic symmetry operators with spin inversion ones in red.
2234For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2235operators are</p>
2236
2237<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2238auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2239 o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2240 visibility:visible;mso-wrap-style:square'>
2241 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2242</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2243src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2244
2245<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2246auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2247(e.g. brb) are</p>
2248
2249<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2250auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2251 o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2252 visibility:visible;mso-wrap-style:square'>
2253 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2254</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2255src="SimpleMagnetic_files/image090.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2256
2257<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2258is worthwhile noticing that the inversion operator (-1) is red in the latter
2259but not in the former since an atom at an inversion center cannot have a
2260magnetic moment if there is also spin inversion. More about this later. Press <b
2261style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2263minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2264choice we have to examine what happens to the atoms for each choice. In some
2265cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2266a magnetic moment so it must be rejected. We will try this in the next step. </p>
2267
2268<h3>Step 5. Make the magnetic phase</h3>
2269
2270<p class=MsoNormal>In the previous step we did not have to resort to any doubling
2271of a cell axis to explain the suite of magnetic reflections, so the propagation
2272vector is zero (in case anyone asks!). To make the magnetic cell from the
2273chemical cell we will use the transform tool that is in GSAS-II in the General
2274tab for the chemical structure. That tab is</p>
2275
2276<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2277 id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2278 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2279 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2280</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2281src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2282
2283<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2284style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2285mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2286menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2287"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2288minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2289dialog box will appear with stuff needed to effect a cell transformation.</p>
2290
2291<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2292 id="Picture_x0020_79" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2293 height:315pt;visibility:visible;mso-wrap-style:square'>
2294 <v:imagedata src="SimpleMagnetic_files/image092.png" o:title=""/>
2295</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
2296src="SimpleMagnetic_files/image092.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2297
2298<p class=MsoNormal>The order of operations for the transformation is given at
2299the top of the window; the U vector permits applying an origin shift to the
2300atom coordinates before the transformation and the V vector is for an origin
2301shift after the transformation. The lattice parameters are transformed by
2302changing the metric tensor via</p>
2303
2304<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2305
2306<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2307
2308<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2309
2310<p class=MsoNormal>The atoms positions are transformed via</p>
2311
2312<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2313
2314<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2315
2316<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2317
2318<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2319transformation matrix. The anisotropic thermal parameters are transformed via</p>
2320
2321<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2322
2323<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2324class=GramE>(</span>M)</p>
2325
2326<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2327
2328<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2329transformations for e.g. swapping axes. In this case we are not transforming
2330the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2331are not shifting the origin so U &amp; V are zeros. We do want the new phase to
2332be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2334mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2335phase magnetic</span></b> button; the dialog will be redrawn</p>
2336
2337<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2338 id="Picture_x0020_80" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2339 height:336pt;visibility:visible;mso-wrap-style:square'>
2340 <v:imagedata src="SimpleMagnetic_files/image093.png" o:title=""/>
2341</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
2342src="SimpleMagnetic_files/image093.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2343
2344<p class=MsoNormal>This allows one to select possible magnetic lattice
2345centering operations as given by the BNS nomenclature. This can be needed if
2346one had discovered a requirement of doubling a cell axis in the previous step (e.g.
2347a nonzero propagation vector). This is not required in this case and we are
2348using the space group (<span class=SpellE>Pnma</span>) for the magnetic cell.
2349Leave the box at the bottom about constraints checked as we want them to tie
2350the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2351style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2352mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2353minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2354
2355<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2356 id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2357 visibility:visible;mso-wrap-style:square'>
2358 <v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2359</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2360src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2361
2362<p class=MsoNormal>This allows one to reject certain atoms that are known to
2363not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2364style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2365mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2366to continue. A new phase will be created and the General tab for it will be
2367shown.</p>
2368
2369<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2370 id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2371 visibility:visible;mso-wrap-style:square'>
2372 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2373</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2374src="SimpleMagnetic_files/image095.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2375
2376<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2377type is magnetic and there are magnetic spin operator selections part way down
2378the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2379changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2380To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2381normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2382minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2383from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2384
2385<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2386 id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2387 visibility:visible;mso-wrap-style:square'>
2388 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2389</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2390src="SimpleMagnetic_files/image097.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2391
2392<p class=MsoNormal>This shows all the possible required constraints between the
2393chemical structure and the magnetic one. The first eight are for the <span
2394class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2395probably necessary for this analysis but the others will do no harm. The last
2396three tie the lattices together. Select the <span class=SpellE><b
2397style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2398mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2399minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2400style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2401mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2402tab</p>
2403
2404<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2405 id="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;height:139.5pt;
2406 visibility:visible;mso-wrap-style:square'>
2407 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2408</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2409src="SimpleMagnetic_files/image098.png" v:shapes="_x0000_i1078"><![endif]></span></p>
2410
2411<p class=MsoNormal>This gives the constraints between the two phases for scale
2412factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2413terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2414was modeled that way. If you want to use one of the more complex sample
2415broadening models, you will have to revisit this tab and put in the appropriate
2416entries to tie those parameters together.</p>
2417
2418<h3>Step 6. Select spin configuration</h3>
2419
2420<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2421consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2422class=SpellE>Pnm’a</span> (there was also the possibility of <span
2423class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2424to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2425class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2427mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2428for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2430mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2431the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2432normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2433minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2434tab; it will show</p>
2435
2436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2437 id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2438 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2439 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2440</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2441src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2442
2443<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2444class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2445indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2446atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2447is marked as -1’ indicating an inversion center with spin inversion; this
2448precludes a magnetic moment. So we need to try the other choice, <span
2449class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2450style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2451mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2452tab and change the <b style='mso-bidi-font-weight:normal'><span
2453style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2454mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2455<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2456mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2457minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2458normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2459minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2460spin operators to “<b style='mso-bidi-font-weight:normal'><span
2461style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2462mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2463“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2464mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2465minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2466style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2467mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2468respectively. The tab will refresh at each change. When done it should look
2469like</p>
2470
2471<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2472 id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2473 height:231pt;visibility:visible;mso-wrap-style:square'>
2474 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2475</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2476src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2477
2478<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2479The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2480mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2481minor-latin'>Atoms</span></b> tab now shows</p>
2482
2483<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2484 id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2485 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2486 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2487</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2488src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2489
2490<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2491moment components, because the site symmetry is -1 which allows a magnetic
2492moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2493moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2494and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2495because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2496normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2497minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2498spins?</span></b> button to show the operators), leaving only <span
2499class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2500Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2501the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2502we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2503save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2504style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2505mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2506
2507<h3>Step 7. Solving the magnetic structure</h3>
2508
2509<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2510style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2511mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2512style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2513</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2514
2515<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2516consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2517but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2518My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2519(the 010) is magnetic and strong, it is likely that the value of <span
2520class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2521making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2522style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2523mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2524item from the GSAS-II tree; it will show the constraints generated when the
2525magnetic phase was made</p>
2526
2527<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2528 id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2529 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2530 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2531</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2532src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2533
2534<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2535style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2536mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2537class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2538style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2539mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2540minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2541
2542<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2543 id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2544 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2545 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2546</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2547src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2548
2549<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2551minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2552class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2553normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2554minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2555The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2556for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2557
2558<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2559 id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2560 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2561 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2562</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2563src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2564
2565<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2566normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2567minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2568<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2569normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2570minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2571tab; you should see</p>
2572
2573<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2574 id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2575 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2576 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2577</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2578src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2579
2580<p class=MsoNormal>The least squares will not begin a refinement of <span
2581class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2582since either +/- values are equally possible; the result will be a singularity.
2583So these values must be offset so set them to <b style='mso-bidi-font-weight:
2584normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2585minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2586each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2587style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2588mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2589Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2591minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2592to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2593
2594<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2595 id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2596 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2597 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2598</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2599src="SimpleMagnetic_files/image108.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2600
2601<p class=MsoNormal>There does not appear to be any calculated magnetic
2602intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2603shows that some intensity was obtained, but clearly not enough.</p>
2604
2605<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2606 id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2607 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2608 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2609</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2610src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2611
2612<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2613squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2614to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2615mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2616minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2617style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2618mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2619The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2620the low angle portion will show a much better fit.</p>
2621
2622<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2623 id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;
2624 height:426pt;visibility:visible;mso-wrap-style:square'>
2625 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2626</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2627src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2628
2629<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2630refinement still needs to be done, we’ll do that in the next step after we test
2631the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2632style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2633mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2634minor-latin'>LaMnO3 try1</span></b>).</p>
2635
2636<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2637style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2638mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2639style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2640</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2641
2642<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2643style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2644mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2645file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2646normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2647minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2648<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2649General tab will be shown</p>
2650
2651<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2652 id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2653 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2654 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2655</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2656src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2657
2658<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2659normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2660minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2661for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2662normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2663minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2664tab</p>
2665
2666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2667 id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2668 height:93pt;visibility:visible;mso-wrap-style:square'>
2669 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2670</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2671src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2672
2673<p class=MsoNormal>Again, one can make the same argument that since the 010
2674reflection is large then <span class=GramE>My</span> should be zero. Set <span
2675class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2676"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2677minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2678class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2679"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2680minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2681then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2682"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2683minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2684hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2686minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2687style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2689minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2690style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2691mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2692from the main menu to do a Rietveld refinement. It converges to <span
2693class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2694model at the same step. The low angle portion of the powder pattern shows</p>
2695
2696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2697 id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2698 height:426pt;visibility:visible;mso-wrap-style:square'>
2699 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2700</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2701src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2702
2703<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2704but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2705&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2706refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2707normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2708minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2709and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2710"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2711minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2712residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2713portion will show a much better fit which is very similar, but slightly poorer
2714than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2715examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2716same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2717need2 instances of GSAS-II running to do this)</p>
2718
2719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2720 id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2721 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2722 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2723</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2724src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2725
2726<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2727 id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:457.5pt;
2728 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2729 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2730</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2731src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2732
2733<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
273434.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2735and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2736class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2737is selected as probably correct. NB: neither model produced any intensity for
2738the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2739contaminating phase; we can either ignore it or exclude it in the final
2740refinements.</p>
2741
2742<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2743for LaMnO<sub>3</sub></h3>
2744
2745<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2746style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2747mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2748try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2749model for the magnetic structure, and look at the powder pattern to decide how
2750to proceed to complete the refinement.</p>
2751
2752<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2753 id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2754 height:396pt;visibility:visible;mso-wrap-style:square'>
2755 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2756</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2757src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2758
2759<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2760parameters and sample position need to be refined. It is important to remember
2761that if a parameter in one phase is varied then the corresponding one in the
2762other phase must also be varied, otherwise GSAS-II will report the error and
2763refuse to attempt the refinement. To set refinement of the lattice parameters,
2764bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2765"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2766minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2767phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2768style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2769mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2770cell</span></b> box for the lattice parameters. Then select <b
2771style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2772mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2773minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2774
2775<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2776 id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2777 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2778 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2779</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2780src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2781
2782<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2783style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2784Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2785"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2786minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2788mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2789minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2790the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2791"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2792minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2793style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2794mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2795minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2796Also, it would appear that the instrument parameters do not adequately describe
2797the anisotropic broadening of the lowest angle reflection so we will need to
2798include that. Select <b style='mso-bidi-font-weight:normal'><span
2799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2800mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2801Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2802normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2803minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2804Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2805style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2806mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2807until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2808change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2809~6.6% with a nice clean plot</p>
2810
2811<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2812 id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:465pt;
2813 height:404.25pt;visibility:visible;mso-wrap-style:square'>
2814 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2815</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2816src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2817
2818<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2819parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2820"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2821minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2822style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2823mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2824minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2825
2826<p class=MsoNormal>Phase, double click the refine column heading and select <b
2827style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2829minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2831mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2832This will add these parameters as allowed by symmetry to the refinement. Now go
2833to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2835minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
2836style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2837mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2838class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
2839Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2841minor-latin'>U</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2842style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2843mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
2844the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
2845tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
2846Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2847"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2848minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
2849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2851minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2852style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2853mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2854minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2855style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2856mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2857until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2858a plot that is hardly different from the previous one. If you press the ‘<b
2859style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2860mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2861minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2862the weighted difference curve below the plot</p>
2863
2864<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2865 id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2866 height:395.25pt;visibility:visible;mso-wrap-style:square'>
2867 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2868</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2869src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2870
2871<p class=MsoNormal>This curve shows a couple of peaks which are from some
2872contaminating phase, but otherwise the fluctuations are mostly within 2<span
2873style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2874moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2875style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2876mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2877minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2878zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2879"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2880minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2881<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2882mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2883minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2884style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2885mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2886minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2887refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2888was a valid assumption.</p>
2889
2890<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2891
2892<p class=MsoNormal>To draw the magnetic structure select the <b
2893style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2895minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2896have a single line matching that of the Atoms table with a few extra columns.</p>
2897
2898<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2899 id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2900 height:96.75pt;visibility:visible;mso-wrap-style:square'>
2901 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2902</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2903src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2904
2905<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2906
2907<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2908atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2911style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2912mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2913minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2914entries</p>
2915
2916<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2917 id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2918 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2919 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2920</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2921src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2922
2923<p class=MsoNormal>The plot will show the unit cell contents of <span
2924class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2925in layers along the b-axis with the <span class=GramE>moments</span>
2926antiparallel from one layer to the next. Some are red indicating that a spin
2927inversion operation was applied for that atom moment.</p>
2928
2929<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2930 id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2931 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2932 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2933</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2934src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2935
2936<p class=MsoNormal>This completes this tutorial; you can save the project if
2937you wish &amp; close GSAS-II.</p>
2938
2939<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2940
2941<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2942profoundly changed by addition of Ca in place of some of the La; in this case
2943ferromagnetic ordering apparently was obtained. This tutorial will investigate
2944that from neutron powder data collected at 50K on the same instrument as the
2945first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2946Start GSAS-II if you have not done so already.</p>
2947
2948<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2949
2950<h3>Step 1: Read in the data file</h3>
2951
2952<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2953text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2954style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2955style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2956the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2957mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2958minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2959to read the data file into the current GSAS-II project. This read option is set
2960to read any of the powder data formats defined for GSAS (angles in <span
2961class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2962the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2963style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2964mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2965format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2967mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2968format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2969style='mso-spacerun:yes'>  </span>In those cases, you would change the file
2970directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2971"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2972minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2973class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2974"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2975minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2976(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2977Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2978minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2979style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2980mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2981minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2982Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2983downloaded the exercise files (recommended), then the </span><span
2984class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2985"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2986Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2987style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2988mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2989minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2990style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2991entry will bring you to the location where the files have been downloaded. (It
2992is also possible to download them manually from <a
2993href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
2994In this case you will need to navigate to the download location manually.)<br>
2995For this tutorial you should see the data file in the file browser, but if
2996extensions on data files are not the expected ones, you may need to change the
2997file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2998the desired file.</span></p>
2999
3000<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
3001auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
3002style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3003style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3004the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3005mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3006minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
3007mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3008minor-latin'> data</span> file in the first dialog and press <b
3009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3011minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3012class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3013"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3014minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3015style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3016mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3017minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3018style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3019mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3020minor-latin'>Yes</span></b></span> button to proceed.</p>
3021
3022<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3023text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
3024style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
3025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
3026this data file does not define an instrument parameter file, a file dialog will
3027appear for you to select the correct instrument parameter file. Select <b
3028style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3030minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
3031the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
3032style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3033mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
3034class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
3035style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3036mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3037minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3038
3039<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3040 id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
3041 height:207pt;visibility:visible;mso-wrap-style:square'>
3042 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3043</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3044src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3045
3046<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3047plot window will show the powder pattern</p>
3048
3049<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3050 id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3051 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3052 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3053</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3054src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3055
3056<h3>Step 2: Select Limits </h3>
3057
3058<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3059data than we need, so it is helpful to cut down the range. Click on the <b
3060style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3061mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3062minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3063style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3064mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3065style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3066mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3067minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3068style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3069mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3070minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3071normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3072minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3073to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3074mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3075and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3076mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3077minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3078moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3079peak and the red upper limit is just below that last broad hump. You may also
3080drag the limit lines to the desired location or place them by a left mouse
3081click on a data point for the lower limit or a right click on a data point for
3082the upper limit.</p>
3083
3084<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3085 id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3086 height:426pt;visibility:visible;mso-wrap-style:square'>
3087 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3088</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3089src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3090
3091<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3092La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3093
3094<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3095text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3096style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3097style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3098the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3099mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3100minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3101information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3102option is set to read Crystallographic Information Files (CIF). Other submenu
3103items will read phase information in other formats.<span
3104style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3105Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3106normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3107minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3108mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3109style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3110menu entry to open this page and downloaded the exercise files (recommended),
3111then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3112style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3113mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3114minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3115normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3116minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3117mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3118Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3119location where the files have been downloaded. (It is also possible to download
3120them manually from <a
3121href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
3122In this case you will need to navigate to the download location manually.)</span></p>
3123
3124<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3125text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3126style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3127style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3128the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3129mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3130minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3131mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3132minor-latin'> data</span> file in the first dialog and press <b
3133style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3134mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3135minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3136class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3137"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3138minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3139style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3140mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3141minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3142style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3144minor-latin'>Yes</span></b></span> button to proceed. You will get the
3145opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3146normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3147minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3148to continue.</p>
3149
3150<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3151window; this connects the phase to the data so it can be used in subsequent</p>
3152
3153<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3154 id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3155 height:168pt;visibility:visible;mso-wrap-style:square'>
3156 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3157</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3158src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3159
3160<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3161style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3162mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3163minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3164style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3165mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3166The General tab for the phase is shown next<br>
3167<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3168 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3169 visibility:visible;mso-wrap-style:square'>
3170 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3171</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3172src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3173
3174<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3175the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3176is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3177this case just as well as the standard setting so we can proceed without any
3178concern.</p>
3179
3180<h3>Step 4. Check powder pattern indexing</h3>
3181
3182<p class=MsoNormal>Here the objective is to determine how the reflection
3183positions generated from the chemical (“nuclear”) crystal structure lattice
3184match up with the peaks observed for this antiferromagnet. </p>
3185
3186<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3187style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3188mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3189List</span></b> from the tree entries under the histogram (begins with PWDR);
3190the Indexing controls will be shown<br>
3191<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3192 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3193 visibility:visible;mso-wrap-style:square'>
3194 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3195</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3196src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3197
3198<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3199can be use lattice parameters &amp; space groups to generate expected
3200reflection positions to check against the peaks in the powder pattern. Do <b
3201style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3202mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3203minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3204selection box will appear with only one choice. This was taken from the Phases
3205present in this project; there could be more than one depending on what you
3206loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3207style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3208mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3209menu item allows you to get lattice information from any one of the other phase
3210containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3211style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3212mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3213and the Indexing controls will be change</p>
3214
3215<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3216style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3217 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3218 visibility:visible;mso-wrap-style:square'>
3219 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3220</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3221src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3222style='mso-special-character:line-break'>
3223<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3224<![endif]></p>
3225
3226<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3227LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3228file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3229lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3230(P b n m).</p>
3231
3232<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3233the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3234mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3235minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3236after a short pause (while reflections are generated), the plot will show the
3237calculated reflection line positions. Zoom in on the lowest part of the pattern
3238to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3239 id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:465.75pt;
3240 height:327pt;visibility:visible;mso-wrap-style:square'>
3241 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3242</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3243src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3244
3245<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3246that almost every observed peak is indexed; even the two weak peaks that are on
3247either side of the 1<sup>st</sup> strong peak. More about those later. There is
3248also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
324967.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3250them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing
3251will change.</p>
3252
3253<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3254 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3255 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3256 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3257</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3258src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3259Then check the box <b style='mso-bidi-font-weight:normal'><span
3260style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3261mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3262class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3263the tab will be changed showing some more options</p>
3264
3265<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3266style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3267 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3268 visibility:visible;mso-wrap-style:square'>
3269 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3270</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3271src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3272
3273<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3274the sample is ferromagnetic, all the magnetic scattering could be expected to
3275coincide with the scattering from the chemical cell. There are no extra
3276reflections; making it difficult to discern which spin configuration is
3277appropriate without knowing the scattering from the chemical cell. Changing the
3278spins will cause the lowest index lines to be extinct (as antiferromagnetic
3279selections are made); these can be seen by moving the lower limit to below
328010°2&#920;. The problem is that they may have no intensity because of the
3281moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32820, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3283allowed by the magnetic symmetry. Thus, we will have to defer this testing
3284until after we have a computed pattern from the chemical cell and can compute
3285some trial patterns from the magnetic cell.</p>
3286
3287<h3>Step 5. Make the magnetic phase</h3>
3288
3289<p class=MsoNormal>In the previous step we did not have to resort to any
3290doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
3291vector is zero (in case anyone asks!). To make the magnetic cell from the
3292chemical cell we will use the transform tool that is in GSAS-II in the General
3293tab for the chemical structure. That tab is</p>
3294
3295<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3296style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3297 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3298 visibility:visible;mso-wrap-style:square'>
3299 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3300</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3301src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3302
3303<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3304style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3305mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3306menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3307"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3308minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3309dialog box will appear with stuff needed to effect a cell transformation.</p>
3310
3311<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3312style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81"
3313 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:315pt;
3314 visibility:visible;mso-wrap-style:square'>
3315 <v:imagedata src="SimpleMagnetic_files/image171.png" o:title=""/>
3316</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
3317src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
3318
3319<p class=MsoNormal>The order of operations for the transformation is given at
3320the top of the window; this was described in the 1<sup>st</sup> part of this
3321tutorial. We do want the new phase to be magnetic so press the <b
3322style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3323mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3324minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3325redrawn</p>
3326
3327<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3328style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82"
3329 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:274.5pt;height:336pt;
3330 visibility:visible;mso-wrap-style:square'>
3331 <v:imagedata src="SimpleMagnetic_files/image173.png" o:title=""/>
3332</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
3333src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
3334
3335<p class=MsoNormal>This allows one to select possible magnetic lattice
3336centering operations as given by the BNS nomenclature. This can be needed if
3337one had discovered a requirement of doubling a cell axis in the previous step
3338(e.g. a nonzero propagation vector). This is not required in this case and we
3339are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3340the magnetic cell that is used for the chemical cell. Leave the box at the
3341bottom about constraints checked as we want them to tie the two phases
3342together.<span style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:
3343normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3344minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3345to continue; a new popup will appear</p>
3346
3347<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3348style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3349 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3350 visibility:visible;mso-wrap-style:square'>
3351 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3352</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3353src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3354
3355<p class=MsoNormal>This allows one to reject certain atoms that are known to
3356not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3358mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3359to continue. A new phase will be created and the General tab for it will be
3360shown.</p>
3361
3362<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3363style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3364 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3365 visibility:visible;mso-wrap-style:square'>
3366 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3367</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3368src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3369
3370<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3371type is magnetic and there are magnetic spin operator selections part way down
3372the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3373g factor can be changed if needed and the phase only contains the <span
3374class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3375built linking the two phases together. Look at Constraints if you wish to see
3376them.</p>
3377
3378<h3>Step 6. Select spin configuration</h3>
3379
3380<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3381the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3382mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3383minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3384are shown</p>
3385
3386<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3387style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3388 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3389 visibility:visible;mso-wrap-style:square'>
3390 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3391</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3392src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3393
3394<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3395that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3396shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3397spin flip allows the site to have a magnetic moment. So the all “black”
3398configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3399symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3400normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3401minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3402(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3403mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3404minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3405style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3406mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3407class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3408the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3409that the inversion operation (#5) also has a spin inversion. This spin
3410arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3411it must be rejected.</p>
3412
3413<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3414style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3415 id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3416 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3417 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3418</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3419src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3420
3421<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3422<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3424minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3425&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3426nonzero value.</p>
3427
3428<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3429style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3430 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3431 visibility:visible;mso-wrap-style:square'>
3432 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3433</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3434src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3435
3436<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3437you try other spin configurations this way, you will quickly see that an odd
3438number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3439centers with spin flips and all must be rejected on that basis leaving only
3440configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3441“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3442class=SpellE>brr</span>”) for which the inversion center does not have a spin
3443flip and thus can carry a magnetic moment. We will have to test each in turn,
3444moreover the moment direction also needs to be established (e.g. values of <span
3445class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3446
3447<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3448
3449<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3450of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3451and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3452behavior if any are started at zero. So we must begin any test refinement with
3453nonzero moment components. We may discover later that some moment component is
3454nearly zero; it can then be set to zero and a hold placed on that value to
3455avoid the singularity. We will need to test each spin configuration in turn
3456&amp; then compare them to find the best one. To proceed select the <span
3457class=SpellE>the</span> magnetic phase and set the spins to “<span
3458class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3459"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3460minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3461style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3462mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3463minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3464normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3465minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3466tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3467"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3468minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3469class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3470"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3471minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3472style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3473mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3474minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3475normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3476minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3477this provides a suitable starting point. The default refinement is just scale
3478factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3480mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3481It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3482will look like</p>
3483
3484<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3485style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3486 o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3487 visibility:visible;mso-wrap-style:square'>
3488 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3489</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3490src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3491
3492<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3493there is intensity mismatches at low angles because the magnetic structure is
3494incorrect, but there is also misfits due to peak position errors. We can refine
3495lattice parameters and sample position to address this. Select each phase in
3496turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3497"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3498minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3499<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3501minor-latin'>General</span></b> tab for each; the constraints connecting them
3502were built earlier by the Transform operation in GSAS-II. Next select <b
3503style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3504mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3505minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3506normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3507minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3508entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3509"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3510minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3511and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3512mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3513minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3514refinement; change <b style='mso-bidi-font-weight:normal'><span
3515style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3516mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3517radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3518style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3519mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3520so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3521style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3522mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3523again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3524style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3525mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3526minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3527normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3528minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3529Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3530name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3531mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3532minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3533class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3534refers to the <span class=SpellE>all black</span> configuration which we will
3535test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3536the spin configurations.</p>
3537
3538<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3539style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3540mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3541style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3542</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3543configuration – <span class=SpellE>Pbnm</span></h4>
3544
3545<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3546magnetic moment components to obtain the optimal values for the spin
3547configuration and thus the best fit. Select the magnetic phase and go to the <b
3548style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3549mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3550minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3551and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3552"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3553minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3554dialog. It should look like</p>
3555
3556<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3557 id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3558 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3559 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3560</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3561src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3562
3563<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3564style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3565mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3566from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3567and still a poor fit for the low angle reflections</p>
3568
3569<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3570 id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3571 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3572 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3573</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3574src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3575
3576<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3577are</p>
3578
3579<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3580 id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471pt;
3581 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3582 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3583</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3584src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3585
3586<p class=MsoNormal>So we test the next possibility.</p>
3587
3588<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3589style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3590mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3591style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3592</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3593configuration – <span class=SpellE>Pb’n’m</span></h4>
3594
3595<p class=MsoNormal>Since we want to be able to compare results, start a new
3596GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3597style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3598mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3599project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3600style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3601mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3602as…</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3603style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3604mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3605class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3606then your reference starting structure will be lost!). Then select the magnetic
3607phase and the General tab is displayed. Set the spin configuration to “<b
3608style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3609mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3610minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3611style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3612mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3613<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3614style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3615mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3616Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3617"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3618minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3619style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3620mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3621minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3622style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3623mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3624then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3625mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3626minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3627<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3628class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3629to the low angle peaks</p>
3630
3631<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3632 id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:472.5pt;
3633 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3634 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3635</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3636src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3637
3638<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3639style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3640mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3641tab shows a very strong <span class=SpellE>Mz</span> component <span
3642class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3643class=SpellE>Mn</span> with the other two components near zero.</p>
3644
3645<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3646 id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3647 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3648 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3649</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3650src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3651
3652<p class=MsoNormal>Let’s test the next one.</p>
3653
3654<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3655style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3656mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3657style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3658</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3659configuration – <span class=SpellE>Pb’nm</span>’</h4>
3660
3661<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3662
3663<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3664style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3666minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3667normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3668minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3669project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3670the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3671mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3672minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3673the magnetic phase and the General tab is displayed. Set the spin configuration
3674to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3675mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3676minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3677style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3678mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3679<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3680style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3681mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3682Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3683"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3684minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3687minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3688style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3689mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3690then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3692minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3693poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3694model. The plot is very similar</p>
3695
3696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3697 id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3698 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3699 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3700</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3701src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3702
3703<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3705mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3706display shows a strong <span class=GramE>My</span> moment component with <span
3707class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3708
3709<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3710 id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3711 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3712 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3713</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3714src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3715
3716<p class=MsoNormal>We should now check the last spin configuration.</p>
3717
3718<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3719style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3720mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3721style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3722</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3723configuration – <span class=SpellE>Pbn’m</span>’</h4>
3724
3725<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3726style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3728minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3729normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3730minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3731project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3732the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3734minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3735the magnetic phase and the General tab is displayed. Set the spin configuration
3736to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3738minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3739style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3740mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3741<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3742style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3743mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3744Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3745"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3746minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3747style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3748mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3749minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3750style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3751mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3752then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3754minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3755the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3756class=SpellE>rbr</span>” one. The plot is very similar</p>
3757
3758<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3759 id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3760 height:333pt;visibility:visible;mso-wrap-style:square'>
3761 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3762</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3763src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3764
3765<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3766class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3767small.</p>
3768
3769<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3770 id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3771 height:81pt;visibility:visible;mso-wrap-style:square'>
3772 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3773</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3774src="SimpleMagnetic_files/image207.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3775
3776<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3777
3778<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3779not correct, but which one of the other three is difficult to choose at
3780present. Let’s complete the refinement on each one and see where that leads.
3781All that is required is to add the remaining atom parameters (<b
3782style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3783mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3784minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3785style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3786mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3787For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3788and “<span class=SpellE>brr</span>” models go to each phase <b
3789style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3790mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3791minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3792style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3794minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3795normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3796minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3797for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3798normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3799minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3800terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3802minor-latin'>6</span></b> for each; that will provide slight improvement as
3803well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3804"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3805minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3806each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3807model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3808model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3809model <span class=SpellE>Rwp</span>=7.591%.</p>
3810
3811<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3812class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3813class=GramE>My</span> component of the magnetic moment is quite close to zero
3814(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3815style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3816mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3817minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3818style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3819mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3820minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3821Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3822mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3823minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3824for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3825for the “<span class=SpellE>brr</span>” model indicating a slight preference
3826for the latter. A very close look at the peak at 32.7°2&#920; gives some
3827indication of where this small difference in residual comes from (“<span
3828class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3829right).The plots are the square root of intensity and the weighted difference
3830is shown below. </p>
3831
3832<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3833 id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3834 height:510.75pt;visibility:visible;mso-wrap-style:square'>
3835 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3836</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3837src="SimpleMagnetic_files/image208.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3838 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3839 height:510pt;visibility:visible;mso-wrap-style:square'>
3840 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3841</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3842src="SimpleMagnetic_files/image210.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3843
3844<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3845&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3846class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3847contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3848fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3849the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3850as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3851structure looks like</p>
3852
3853<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3854 id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3855 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3856 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3857</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3858src="SimpleMagnetic_files/image212.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3859
3860<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3861arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3862=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3863x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3864slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3865put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3866at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3867
3868<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3869
3870<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3871
3872<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3873
3874</div>
3875
3876</body>
3877
3878</html>
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