source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3552

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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<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
1723polarized, the sample has no texture and there is only elastic scattering. The
1724first term is the ordinary nuclear structure factor found for all crystalline
1725materials and the second is the magnetic scattering. Note that the result is a
1726sum of squares implying that the nuclear and magnetic scattering intensities
1727are summed to give the total that is measured in a magnetic powder diffraction
1728experiment. This allows us to model the structure as two separate crystalline
1729phases; one consists of the chemical arrangement of all the atoms in the
1730crystal structure described with a conventional unit cell and space group, and
1731the other contains only the magnetic atoms in a perhaps different unit cell
1732with a magnetic space group to describe the atom and magnetic moment
1733arrangement. Needless to say both phases must describe the same atomic
1734arrangement for the magnetic ions; these will be linked as needed by
1735constraints in order to maintain this arrangement.</p>
1736
1737<p class=MsoNormal>The magnetic scattering component has two factors</p>
1738
1739<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1740
1741<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1742 id="Picture_x0020_2" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:103.5pt;
1743 height:48pt;visibility:visible;mso-wrap-style:square'>
1744 <v:imagedata src="SimpleMagnetic_files/image002.png" o:title=""/>
1745</v:shape><![endif]--><![if !vml]><img width=138 height=64
1746src="SimpleMagnetic_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1747
1748<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1749is a scalar containing the magnetic form factor (<span class=SpellE><i
1750style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1751moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1752a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1753normal neutron scattering lengths. Thus, magnetic scattering intensities are
1754similar to those from the chemical structure. The first term (<span
1755class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1756depends on the projection of the magnetic moment onto the scattering vector for
1757the reflection. If the scattering vector (unit vector <span class=SpellE><b
1758style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1759to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1760then the magnetic scattering intensity is zero and is large if the vectors are
1761perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1762the structure by examining the observed magnetic intensities of low index
1763reflections.</p>
1764
1765<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1766
1767<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1768magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1769is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1770strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1771cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1772ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1773were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1774providing the data).</p>
1775
1776<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1777
1778<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1779
1780<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1781
1782<h3>Step 1: Read in the data file</h3>
1783
1784<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1785text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1786style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1787style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1788the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1790minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1791to read the data file into the current GSAS-II project. This read option is set
1792to read any of the powder data formats defined for GSAS (angles in <span
1793class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1794the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1795style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1796mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1797format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1799mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1800format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1801style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1802directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1804mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1805format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1806style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1807mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1808format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1809them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1810minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1812mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1813minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1814Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1815downloaded the exercise files (recommended), then the </span><span
1816class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1817"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1818Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1819style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1820mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1821minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1822style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1823entry will bring you to the location where the files have been downloaded. (It
1824is also possible to download them manually from <a
1825href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1826In this case you will need to navigate to the download location manually.)<br>
1827For this tutorial you should see the data file in the file browser, but if
1828extensions on data files are not the expected ones, you may need to change the
1829file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1830the desired file.</span></p>
1831
1832<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1833auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1834style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1835style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1836the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1838minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1840minor-latin'> data</span> file in the first dialog and press <b
1841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1843minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1844class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1845"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1846minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1847style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1848mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1849minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1852minor-latin'>Yes</span></b></span> button to proceed.</p>
1853
1854<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1855text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1856style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1857style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1858this data file does not define an instrument parameter file, a file dialog will
1859appear for you to select the correct instrument parameter file. Select <b
1860style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1862minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1863the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1864style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1865mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1866class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1867style='mso-bidi-font-weight:normal'><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'>GSAS-II data tree</span></b> window will have several entries </p>
1870
1871<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1872 o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1873 visibility:visible;mso-wrap-style:square'>
1874 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1875</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1876src="SimpleMagnetic_files/image078.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1877
1878<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1879powder pattern</p>
1880
1881<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1882 id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1883 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1884 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1885</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1886src="SimpleMagnetic_files/image080.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1887
1888<h3>Step 2: Select Limits </h3>
1889
1890<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1891data than we need, so it is helpful to cut down the range and one probably
1892doesn’t want to use the two very broad peaks at the upper end of the pattern as
1893they don’t contain much information for the magnetic structure. One also should
1894be careful in selecting he lower limit especially for magnetic structure
1895studies as a small peak may be hidden at low angles that can decisively
1896determine a magnetic structure (there is none here but this issue will be
1897apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1898normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1899minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1900item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1901"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1902data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1903style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1904mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1905set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1906normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1907minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1908and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1911to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1912mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1913<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1915minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1916to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1917and the red upper limit is just below that last two broad peaks. You may also
1918drag the limit lines to the desired location or place them by a left mouse
1919click on a data point for the lower limit or a right click on a data point for
1920the upper limit. The plot should look like</p>
1921
1922<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1923 id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1924 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1925 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1926</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1927src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1928
1929<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1930
1931<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1932text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1933style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1934style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1935the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1936mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1937minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1938information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1939option is set to read Crystallographic Information Files (CIF). Other submenu
1940items will read phase information in other formats.<span
1941style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1942Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1943normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1944minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1945mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1946style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1947menu entry to open this page and downloaded the exercise files (recommended),
1948then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1949style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1950mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1951minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1952normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1953minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1954mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1955Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1956location where the files have been downloaded. (It is also possible to download
1957them manually from <a
1958href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1959In this case you will need to navigate to the download location manually.)</span></p>
1960
1961<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1962auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1963style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1964style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1965the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1966mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1967minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1969minor-latin'> data</span> file in the first dialog and press <b
1970style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1972minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1973class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1974"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1975minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1976style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1977mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1978minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1981minor-latin'>Yes</span></b></span> button to proceed. You will get the
1982opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1983normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1984minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1985to continue.</p>
1986
1987<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1988auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1989style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1990style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1991is the histogram selection window; this connects the phase to the data so it
1992can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1993
1994<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1995auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1996 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
1997 visibility:visible;mso-wrap-style:square'>
1998 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
1999</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2000src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2001
2002<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2003the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2006and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2007mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2008minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2009<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2010 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2011 visibility:visible;mso-wrap-style:square'>
2012 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2013</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2014src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2015
2016<h3>Step 4. Check powder pattern indexing</h3>
2017
2018<p class=MsoNormal>Here the objective is to determine how the reflection
2019positions generated from the chemical (“nuclear”) crystal structure lattice
2020match up with the peaks observed for this antiferromagnet. </p>
2021
2022<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2023text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2024style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2026<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2027mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2028minor-latin'>Unit Cells List</span></b> from the tree entries under the
2029histogram (begins with PWDR); the Indexing controls will be shown<br>
2030<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2031 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2032 visibility:visible;mso-wrap-style:square'>
2033 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2034</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2035src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2036
2037<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2038auto'>This can be use lattice parameters &amp; space groups to generate
2039expected reflection positions to check against the peaks in the powder pattern.
2040</p>
2041
2042<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2043auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2044style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2045style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2046could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2047&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2048lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2051Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2052appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2054mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2055This was taken from the Phases present in this project; there could be more
2056than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2057normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2058minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2059menu item allows you to get lattice information from any one of the other phase
2060containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2061style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2062mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2063and the Indexing controls will be change<br>
2064<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2065 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2066 visibility:visible;mso-wrap-style:square'>
2067 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2068</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2069src="SimpleMagnetic_files/image084.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2070showing the lattice constants for LaMnO3 you had obtained from the <span
2071class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2072class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2073the space group for LaMnO3 (P n m a).</p>
2074
2075<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2076auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2077style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2078style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2079the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2080mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2081minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2082after a short pause (while reflections are generated), the plot will show the
2083calculated reflection line positions.<br>
2084<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2085 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2086 visibility:visible;mso-wrap-style:square'>
2087 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2088</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2089src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2090
2091<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2092auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2093lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2094that may be space group extinct and/or magnetically extinct. BN: a reflection
2095that is space group extinct could still be allowed for magnetic scattering.</p>
2096
2097<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2098auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2099style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2100style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2101in on the lowest part of the pattern to see details of the indexing<br>
2102<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2103 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2104 visibility:visible;mso-wrap-style:square'>
2105 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2106</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2107src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2108
2109<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2110auto'>Note that every observed peak is indexed (unfortunately the peak at
2111~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2112calculated lines that straddle it).</p>
2113
2114<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2115auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2116style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2117style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2118the space group to <b style='mso-bidi-font-weight:normal'><span
2119style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2120mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2121(near the bottom of the pull down); the indexing will immediately change<br>
2122<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2123 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2124 visibility:visible;mso-wrap-style:square'>
2125 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2126</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2127src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2128Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2129indexed; this is likely to be a magnetic only peak as expected from an
2130antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2131style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2132mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2133minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2134and put the cursor on these two in turn; a popup box will tell you they are the
2135(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2136the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2137magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2138but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2139don’t know yet if they are magnetically allowed, but are zero because of the
2140magnetic moment direction.</p>
2141
2142<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2143auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2144style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2145style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2146the space group to <b style='mso-bidi-font-weight:normal'><span
2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2148mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2149the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2150normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2151minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2152the tab will be changed showing some more options</p>
2153
2154<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2155auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2156 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2157 visibility:visible;mso-wrap-style:square'>
2158 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2159</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2160src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2161
2162<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2163auto'><span class=GramE>and</span> the powder indexing lines will also change
2164showing every line to be indexed for the magnetic space group “P n m a”.
2165However there are other spin selections (8 in all!) that might be possible. We
2166have to introduce some “time reversal” operations (or “spin flips”). These are
2167given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2169mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2170or “<b style='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'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2173(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2174style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2176minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2177style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2178mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2179for each; each time the plot will show the allowed reflections. Unfortunately
2180this is not very definitive for selecting the magnetic space group; 4 choices
2181will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2182class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2183class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2184class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2185to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2186reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2187choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2188If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2189style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2190mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2191style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2192mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2193minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2194appear showing the magnetic symmetry operators with spin inversion ones in red.
2195For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2196operators are</p>
2197
2198<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2199auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2200 o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2201 visibility:visible;mso-wrap-style:square'>
2202 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2203</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2204src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2205
2206<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2207auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2208(e.g. brb) are</p>
2209
2210<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2211auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2212 o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2213 visibility:visible;mso-wrap-style:square'>
2214 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2215</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2216src="SimpleMagnetic_files/image090.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2217
2218<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2219is worthwhile noticing that the inversion operator (-1) is red in the latter
2220but not in the former since an atom at an inversion center cannot have a
2221magnetic moment if there is also spin inversion. More about this later. Press <b
2222style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2223mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2224minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2225choice we have to examine what happens to the atoms for each choice. In some
2226cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2227a magnetic moment so it must be rejected. We will try this in the next step. </p>
2228
2229<h3>Step 5. Make the magnetic phase</h3>
2230
2231<p class=MsoNormal>In the previous step we did not have to resort to any doubling
2232of a cell axis to explain the suite of magnetic reflections, so the propagation
2233vector is zero (in case anyone asks!). To make the magnetic cell from the
2234chemical cell we will use the transform tool that is in GSAS-II in the General
2235tab for the chemical structure. That tab is</p>
2236
2237<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2238 id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2239 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2240 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2241</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2242src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2243
2244<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2245style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2246mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2247menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2248"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2249minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2250dialog box will appear with stuff needed to effect a cell transformation.</p>
2251
2252<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2253 id="Picture_x0020_76" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2254 height:327pt;visibility:visible;mso-wrap-style:square'>
2255 <v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2256</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
2257src="SimpleMagnetic_files/image029.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2258
2259<p class=MsoNormal>The order of operations for the transformation is given at
2260the top of the window; the U vector permits applying an origin shift to the atom
2261coordinates before the transformation and the V vector is for an origin shift
2262after the transformation. The lattice parameters are transformed by changing
2263the metric tensor via</p>
2264
2265<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2266
2267<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2268
2269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2270
2271<p class=MsoNormal>The atoms positions are transformed via</p>
2272
2273<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2274
2275<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2276
2277<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2278
2279<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2280transformation matrix. The anisotropic thermal parameters are transformed via</p>
2281
2282<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2283
2284<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2285class=GramE>(</span>M)</p>
2286
2287<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2288
2289<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2290transformations for e.g. swapping axes. In this case we are not transforming the
2291unit cell so the matrix is just the unit matrix (ones on diagonal) and we are
2292not shifting the origin so U &amp; V are zeros. We do want the new phase to be
2293magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2294style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2295mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2296phase magnetic</span></b> button; the dialog will be redrawn</p>
2297
2298<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2299 id="Picture_x0020_77" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2300 height:324.75pt;visibility:visible;mso-wrap-style:square'>
2301 <v:imagedata src="SimpleMagnetic_files/image031.png" o:title=""/>
2302</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
2303src="SimpleMagnetic_files/image031.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2304
2305<p class=MsoNormal>This allows one to select possible magnetic lattice
2306centering operations as given by the BNS nomenclature. This can be needed if
2307one had discovered a requirement of doubling a cell axis in the previous step
2308(e.g. a nonzero propagation vector). This is not required in this case and we
2309are using the space group (<span class=SpellE>Pnma</span>) for the magnetic
2310cell. Leave the box at the bottom about constraints checked as we want them to
2311tie the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2312style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2313mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2314minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2315
2316<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2317 id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2318 visibility:visible;mso-wrap-style:square'>
2319 <v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2320</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2321src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2322
2323<p class=MsoNormal>This allows one to reject certain atoms that are known to
2324not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2325style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2326mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2327to continue. A new phase will be created and the General tab for it will be
2328shown.</p>
2329
2330<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2331 id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2332 visibility:visible;mso-wrap-style:square'>
2333 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2334</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2335src="SimpleMagnetic_files/image092.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2336
2337<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2338type is magnetic and there are magnetic spin operator selections part way down
2339the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2340changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2341To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2342normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2343minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2344from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2345
2346<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2347 id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2348 visibility:visible;mso-wrap-style:square'>
2349 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2350</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2351src="SimpleMagnetic_files/image093.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2352
2353<p class=MsoNormal>This shows all the possible required constraints between the
2354chemical structure and the magnetic one. The first eight are for the <span
2355class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2356probably necessary for this analysis but the others will do no harm. The last
2357three tie the lattices together. Select the <span class=SpellE><b
2358style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2359mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2360minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2361style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2362mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2363tab</p>
2364
2365<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2366 id="Picture_x0020_32" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;
2367 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2368 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2369</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2370src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2371
2372<p class=MsoNormal>This gives the constraints between the two phases for scale factors
2373(e.g. phase fractions) and the size &amp; mustrain sample broadening terms. NB:
2374this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2375was modeled that way. If you want to use one of the more complex sample
2376broadening models, you will have to revisit this tab and put in the appropriate
2377entries to tie those parameters together.</p>
2378
2379<h3>Step 6. Select spin configuration</h3>
2380
2381<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2382consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2383class=SpellE>Pnm’a</span> (there was also the possibility of <span
2384class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2385to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2386class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2387style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2388mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2389for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2390style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2391mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2392the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2393normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2394minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2395tab; it will show</p>
2396
2397<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2398 id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2399 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2400 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2401</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2402src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2403
2404<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2405class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2406indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2407atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2408is marked as -1’ indicating an inversion center with spin inversion; this
2409precludes a magnetic moment. So we need to try the other choice, <span
2410class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2411style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2412mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2413tab and change the <b style='mso-bidi-font-weight:normal'><span
2414style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2415mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2416<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2417mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2418minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2419normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2420minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2421spin operators to “<b style='mso-bidi-font-weight:normal'><span
2422style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2423mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2424“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2425mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2426minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2427style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2428mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2429respectively. The tab will refresh at each change. When done it should look
2430like</p>
2431
2432<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2433 id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2434 height:231pt;visibility:visible;mso-wrap-style:square'>
2435 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2436</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2437src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2438
2439<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2440The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2441mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2442minor-latin'>Atoms</span></b> tab now shows</p>
2443
2444<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2445 id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2446 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2447 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2448</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2449src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2450
2451<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2452moment components, because the site symmetry is -1 which allows a magnetic
2453moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2454moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2455and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2456because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2457normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2458minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2459spins?</span></b> button to show the operators), leaving only <span
2460class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2461Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2462the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2463we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2464save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2465style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2466mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2467
2468<h3>Step 7. Solving the magnetic structure</h3>
2469
2470<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2471style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2472mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2473style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2474</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2475
2476<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2477consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2478but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2479My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2480(the 010) is magnetic and strong, it is likely that the value of <span
2481class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2482making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2483style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2484mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2485item from the GSAS-II tree; it will show the constraints generated when the
2486magnetic phase was made</p>
2487
2488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2489 id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2490 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2491 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2492</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2493src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2494
2495<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2496style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2497mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2498class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2499style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2501minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2502
2503<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2504 id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2505 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2506 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2507</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2508src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2509
2510<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2511normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2512minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2513class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2514normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2515minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2516The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2517for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2518
2519<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2520 id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2521 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2522 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2523</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2524src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2525
2526<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2527normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2528minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2529<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2530normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2531minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2532tab; you should see</p>
2533
2534<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2535 id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2536 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2537 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2538</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2539src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2540
2541<p class=MsoNormal>The least squares will not begin a refinement of <span
2542class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2543since either +/- values are equally possible; the result will be a singularity.
2544So these values must be offset so set them to <b style='mso-bidi-font-weight:
2545normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2546minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2547each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2548style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2549mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2550Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2551mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2552minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2553to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2554
2555<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2556 id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2557 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2558 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2559</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2560src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2561
2562<p class=MsoNormal>There does not appear to be any calculated magnetic
2563intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2564shows that some intensity was obtained, but clearly not enough.</p>
2565
2566<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2567 id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2568 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2569 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2570</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2571src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2572
2573<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2574squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2575to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2576mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2577minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2578style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2579mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2580The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2581the low angle portion will show a much better fit.</p>
2582
2583<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2584 id="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;height:426pt;
2585 visibility:visible;mso-wrap-style:square'>
2586 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2587</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2588src="SimpleMagnetic_files/image108.png" v:shapes="_x0000_i1068"><![endif]></span></p>
2589
2590<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2591refinement still needs to be done, we’ll do that in the next step after we test
2592the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2593style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2594mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2595minor-latin'>LaMnO3 try1</span></b>).</p>
2596
2597<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2598style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2599mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2600style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2601</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2602
2603<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2604style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2605mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2606file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2607normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2608minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2609<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2610General tab will be shown</p>
2611
2612<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2613 id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2614 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2615 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2616</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2617src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2618
2619<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2620normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2621minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2622for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2623normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2624minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2625tab</p>
2626
2627<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2628 id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2629 height:93pt;visibility:visible;mso-wrap-style:square'>
2630 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2631</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2632src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2633
2634<p class=MsoNormal>Again, one can make the same argument that since the 010
2635reflection is large then <span class=GramE>My</span> should be zero. Set <span
2636class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2637"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2638minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2639class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2640"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2641minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2642then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2643"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2644minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2645hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2646mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2647minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2648style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2649mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2650minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2651style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2652mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2653from the main menu to do a Rietveld refinement. It converges to <span
2654class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2655model at the same step. The low angle portion of the powder pattern shows</p>
2656
2657<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2658 id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2659 height:426pt;visibility:visible;mso-wrap-style:square'>
2660 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2661</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2662src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2663
2664<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2665but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2666&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2667refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2668normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2669minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2670and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2671"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2672minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2673residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2674portion will show a much better fit which is very similar, but slightly poorer
2675than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2676examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2677same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2678need2 instances of GSAS-II running to do this)</p>
2679
2680<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2681 id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2682 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2683 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2684</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2685src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2686
2687<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2688 id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:457.5pt;
2689 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2690 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2691</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2692src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2693
2694<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
269534.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2696and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2697class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2698is selected as probably correct. NB: neither model produced any intensity for
2699the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2700contaminating phase; we can either ignore it or exclude it in the final
2701refinements.</p>
2702
2703<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2704for LaMnO<sub>3</sub></h3>
2705
2706<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2709try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2710model for the magnetic structure, and look at the powder pattern to decide how
2711to proceed to complete the refinement.</p>
2712
2713<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2714 id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2715 height:396pt;visibility:visible;mso-wrap-style:square'>
2716 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2717</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2718src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2719
2720<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2721parameters and sample position need to be refined. It is important to remember
2722that if a parameter in one phase is varied then the corresponding one in the
2723other phase must also be varied, otherwise GSAS-II will report the error and
2724refuse to attempt the refinement. To set refinement of the lattice parameters,
2725bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2726"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2727minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2728phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2729style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2730mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2731cell</span></b> box for the lattice parameters. Then select <b
2732style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2734minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2735
2736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2737 id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2738 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2739 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2740</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2741src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2742
2743<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2744style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2745Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2746"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2747minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2750minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2751the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2752"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2753minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2756minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2757Also, it would appear that the instrument parameters do not adequately describe
2758the anisotropic broadening of the lowest angle reflection so we will need to
2759include that. Select <b style='mso-bidi-font-weight:normal'><span
2760style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2761mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2762Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2763normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2764minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2765Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2766style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2767mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2768until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2769change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2770~6.6% with a nice clean plot</p>
2771
2772<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2773 id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:465pt;
2774 height:404.25pt;visibility:visible;mso-wrap-style:square'>
2775 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2776</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2777src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2778
2779<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2780parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2781"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2782minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2783style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2784mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2785minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2786
2787<p class=MsoNormal>Phase, double click the refine column heading and select <b
2788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2790minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2792mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2793This will add these parameters as allowed by symmetry to the refinement. Now go
2794to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2795mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2796minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
2797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2799class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
2800Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2802minor-latin'>U</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2804mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
2805the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
2806tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
2807Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2808"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2809minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
2810style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2811mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2812minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2813style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2815minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2817mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2818until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2819a plot that is hardly different from the previous one. If you press the ‘<b
2820style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2821mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2822minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2823the weighted difference curve below the plot</p>
2824
2825<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2826 id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2827 height:395.25pt;visibility:visible;mso-wrap-style:square'>
2828 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2829</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2830src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2831
2832<p class=MsoNormal>This curve shows a couple of peaks which are from some
2833contaminating phase, but otherwise the fluctuations are mostly within 2<span
2834style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2835moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2836style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2838minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2839zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2840"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2841minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2842<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2844minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2845style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2847minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2848refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2849was a valid assumption.</p>
2850
2851<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2852
2853<p class=MsoNormal>To draw the magnetic structure select the <b
2854style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2856minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2857have a single line matching that of the Atoms table with a few extra columns.</p>
2858
2859<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2860 id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2861 height:96.75pt;visibility:visible;mso-wrap-style:square'>
2862 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2863</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2864src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2865
2866<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2867
2868<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2869atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2870style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2871mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2872style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2873mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2874minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2875entries</p>
2876
2877<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2878 id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2879 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2880 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2881</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2882src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2883
2884<p class=MsoNormal>The plot will show the unit cell contents of <span
2885class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2886in layers along the b-axis with the <span class=GramE>moments</span>
2887antiparallel from one layer to the next. Some are red indicating that a spin
2888inversion operation was applied for that atom moment.</p>
2889
2890<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2891 id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2892 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2893 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2894</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2895src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2896
2897<p class=MsoNormal>This completes this tutorial; you can save the project if
2898you wish &amp; close GSAS-II.</p>
2899
2900<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2901
2902<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2903profoundly changed by addition of Ca in place of some of the La; in this case
2904ferromagnetic ordering apparently was obtained. This tutorial will investigate
2905that from neutron powder data collected at 50K on the same instrument as the
2906first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2907Start GSAS-II if you have not done so already.</p>
2908
2909<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2910
2911<h3>Step 1: Read in the data file</h3>
2912
2913<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2914text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2915style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2916style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2917the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2919minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2920to read the data file into the current GSAS-II project. This read option is set
2921to read any of the powder data formats defined for GSAS (angles in <span
2922class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2923the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2924style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2925mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2926format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2927style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2928mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2929format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2930style='mso-spacerun:yes'>  </span>In those cases, you would change the file
2931directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2932"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2933minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2934class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2935"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2936minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2937(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2938Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2939minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2941mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2942minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2943Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2944downloaded the exercise files (recommended), then the </span><span
2945class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2946"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2947Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2948style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2949mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2950minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2951style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2952entry will bring you to the location where the files have been downloaded. (It
2953is also possible to download them manually from <a
2954href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
2955In this case you will need to navigate to the download location manually.)<br>
2956For this tutorial you should see the data file in the file browser, but if
2957extensions on data files are not the expected ones, you may need to change the
2958file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2959the desired file.</span></p>
2960
2961<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2962auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2963style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2964style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2965the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2966mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2967minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2969minor-latin'> data</span> file in the first dialog and press <b
2970style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2972minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2973class=GramE><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'>Is</span></b></span><b
2976style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2977mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2978minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2981minor-latin'>Yes</span></b></span> button to proceed.</p>
2982
2983<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2984text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2985style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2986style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2987this data file does not define an instrument parameter file, a file dialog will
2988appear for you to select the correct instrument parameter file. Select <b
2989style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2990mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2991minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2992the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2993style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2994mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2995class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
2996style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2998minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
2999
3000<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3001 id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
3002 height:207pt;visibility:visible;mso-wrap-style:square'>
3003 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3004</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3005src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3006
3007<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3008plot window will show the powder pattern</p>
3009
3010<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3011 id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3012 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3013 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3014</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3015src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3016
3017<h3>Step 2: Select Limits </h3>
3018
3019<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3020data than we need, so it is helpful to cut down the range. Click on the <b
3021style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3022mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3023minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3024style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3025mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3026style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3027mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3028minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3031minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3032normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3033minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3034to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3035mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3036and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3038minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3039moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3040peak and the red upper limit is just below that last broad hump. You may also
3041drag the limit lines to the desired location or place them by a left mouse
3042click on a data point for the lower limit or a right click on a data point for
3043the upper limit.</p>
3044
3045<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3046 id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3047 height:426pt;visibility:visible;mso-wrap-style:square'>
3048 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3049</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3050src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3051
3052<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3053La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3054
3055<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3056text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3057style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3058style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3059the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3060mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3061minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3062information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3063option is set to read Crystallographic Information Files (CIF). Other submenu
3064items will read phase information in other formats.<span
3065style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3066Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3067normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3068minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3069mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3070style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3071menu entry to open this page and downloaded the exercise files (recommended),
3072then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3073style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3074mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3075minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3076normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3077minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3078mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3079Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3080location where the files have been downloaded. (It is also possible to download
3081them manually from <a
3082href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3083In this case you will need to navigate to the download location manually.)</span></p>
3084
3085<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3086text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3087style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3088style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3089the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3090mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3091minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3092mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3093minor-latin'> data</span> file in the first dialog and press <b
3094style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3095mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3096minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3097class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3098"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3099minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3100style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3101mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3102minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3103style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3104mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3105minor-latin'>Yes</span></b></span> button to proceed. You will get the
3106opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3107normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3108minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3109to continue.</p>
3110
3111<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3112window; this connects the phase to the data so it can be used in subsequent</p>
3113
3114<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3115 id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3116 height:168pt;visibility:visible;mso-wrap-style:square'>
3117 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3118</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3119src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3120
3121<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3122style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3123mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3124minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3125style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3126mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3127The General tab for the phase is shown next<br>
3128<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3129 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3130 visibility:visible;mso-wrap-style:square'>
3131 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3132</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3133src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3134
3135<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3136the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3137is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3138this case just as well as the standard setting so we can proceed without any
3139concern.</p>
3140
3141<h3>Step 4. Check powder pattern indexing</h3>
3142
3143<p class=MsoNormal>Here the objective is to determine how the reflection
3144positions generated from the chemical (“nuclear”) crystal structure lattice
3145match up with the peaks observed for this antiferromagnet. </p>
3146
3147<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3148style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3149mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3150List</span></b> from the tree entries under the histogram (begins with PWDR);
3151the Indexing controls will be shown<br>
3152<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3153 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3154 visibility:visible;mso-wrap-style:square'>
3155 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3156</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3157src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3158
3159<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3160can be use lattice parameters &amp; space groups to generate expected
3161reflection positions to check against the peaks in the powder pattern. Do <b
3162style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3163mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3164minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3165selection box will appear with only one choice. This was taken from the Phases
3166present in this project; there could be more than one depending on what you
3167loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3169mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3170menu item allows you to get lattice information from any one of the other phase
3171containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3172style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3173mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3174and the Indexing controls will be change</p>
3175
3176<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3177style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3178 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3179 visibility:visible;mso-wrap-style:square'>
3180 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3181</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3182src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3183style='mso-special-character:line-break'>
3184<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3185<![endif]></p>
3186
3187<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3188LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3189file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3190lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3191(P b n m).</p>
3192
3193<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3194the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3195mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3196minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3197after a short pause (while reflections are generated), the plot will show the
3198calculated reflection line positions. Zoom in on the lowest part of the pattern
3199to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3200 id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:465.75pt;
3201 height:327pt;visibility:visible;mso-wrap-style:square'>
3202 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3203</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3204src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3205
3206<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3207that almost every observed peak is indexed; even the two weak peaks that are on
3208either side of the 1<sup>st</sup> strong peak. More about those later. There is
3209also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
321067.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3211them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing
3212will change.</p>
3213
3214<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3215 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3216 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3217 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3218</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3219src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3220Then check the box <b style='mso-bidi-font-weight:normal'><span
3221style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3222mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3223class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3224the tab will be changed showing some more options</p>
3225
3226<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3227style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3228 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3229 visibility:visible;mso-wrap-style:square'>
3230 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3231</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3232src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3233
3234<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3235the sample is ferromagnetic, all the magnetic scattering could be expected to
3236coincide with the scattering from the chemical cell. There are no extra
3237reflections; making it difficult to discern which spin configuration is
3238appropriate without knowing the scattering from the chemical cell. Changing the
3239spins will cause the lowest index lines to be extinct (as antiferromagnetic
3240selections are made); these can be seen by moving the lower limit to below
324110°2&#920;. The problem is that they may have no intensity because of the
3242moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32430, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3244allowed by the magnetic symmetry. Thus, we will have to defer this testing
3245until after we have a computed pattern from the chemical cell and can compute
3246some trial patterns from the magnetic cell.</p>
3247
3248<h3>Step 5. Make the magnetic phase</h3>
3249
3250<p class=MsoNormal>In the previous step we did not have to resort to any
3251doubling of a cell axis to explain the suite of magnetic reflections, so the
3252propagation vector is zero (in case anyone asks!). To make the magnetic cell
3253from the chemical cell we will use the transform tool that is in GSAS-II in the
3254General tab for the chemical structure. That tab is</p>
3255
3256<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3257style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3258 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3259 visibility:visible;mso-wrap-style:square'>
3260 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3261</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3262src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3263
3264<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3265style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3266mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3267menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3268"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3269minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3270dialog box will appear with stuff needed to effect a cell transformation.</p>
3271
3272<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3273style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
3274 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:327pt;
3275 visibility:visible;mso-wrap-style:square'>
3276 <v:imagedata src="SimpleMagnetic_files/image142.png" o:title=""/>
3277</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
3278src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
3279
3280<p class=MsoNormal>The order of operations for the transformation is given at
3281the top of the window; this was described in the 1<sup>st</sup> part of this
3282tutorial. We do want the new phase to be magnetic so press the <b
3283style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3284mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3285minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3286redrawn</p>
3287
3288<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3289style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79"
3290 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
3291 visibility:visible;mso-wrap-style:square'>
3292 <v:imagedata src="SimpleMagnetic_files/image144.png" o:title=""/>
3293</v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
3294src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
3295
3296<p class=MsoNormal>This allows one to select possible magnetic lattice
3297centering operations as given by the BNS nomenclature. This can be needed if
3298one had discovered a requirement of doubling a cell axis in the previous step
3299(e.g. a nonzero propagation vector). This is not required in this case and we
3300are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3301the magnetic cell that is used for the chemical cell. Leave the box at the
3302bottom about constraints checked as we want them to tie the two phases
3303together.<span style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:
3304normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3305minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3306to continue; a new popup will appear</p>
3307
3308<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3309style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3310 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3311 visibility:visible;mso-wrap-style:square'>
3312 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3313</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3314src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3315
3316<p class=MsoNormal>This allows one to reject certain atoms that are known to
3317not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3318style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3319mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3320to continue. A new phase will be created and the General tab for it will be
3321shown.</p>
3322
3323<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3324style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3325 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3326 visibility:visible;mso-wrap-style:square'>
3327 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3328</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3329src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3330
3331<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3332type is magnetic and there are magnetic spin operator selections part way down
3333the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3334g factor can be changed if needed and the phase only contains the <span
3335class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3336built linking the two phases together. Look at Constraints if you wish to see
3337them.</p>
3338
3339<h3>Step 6. Select spin configuration</h3>
3340
3341<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3342the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3344minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3345are shown</p>
3346
3347<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3348style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3349 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3350 visibility:visible;mso-wrap-style:square'>
3351 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3352</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3353src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3354
3355<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3356that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3357shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3358spin flip allows the site to have a magnetic moment. So the all “black”
3359configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3360symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3361normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3362minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3363(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3365minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3367mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3368class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3369the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3370that the inversion operation (#5) also has a spin inversion. This spin
3371arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3372it must be rejected.</p>
3373
3374<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3375style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3376 id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3377 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3378 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3379</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3380src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3381
3382<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3383<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3384mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3385minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3386&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3387nonzero value.</p>
3388
3389<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3390style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3391 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3392 visibility:visible;mso-wrap-style:square'>
3393 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3394</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3395src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3396
3397<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3398you try other spin configurations this way, you will quickly see that an odd
3399number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3400centers with spin flips and all must be rejected on that basis leaving only
3401configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3402“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3403class=SpellE>brr</span>”) for which the inversion center does not have a spin
3404flip and thus can carry a magnetic moment. We will have to test each in turn,
3405moreover the moment direction also needs to be established (e.g. values of <span
3406class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3407
3408<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3409
3410<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3411of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3412and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3413behavior if any are started at zero. So we must begin any test refinement with
3414nonzero moment components. We may discover later that some moment component is
3415nearly zero; it can then be set to zero and a hold placed on that value to
3416avoid the singularity. We will need to test each spin configuration in turn
3417&amp; then compare them to find the best one. To proceed select the <span
3418class=SpellE>the</span> magnetic phase and set the spins to “<span
3419class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3420"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3421minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3422style='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'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3425normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3426minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3427tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3428"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3429minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3430class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3431"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3432minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3433style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3434mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3435minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3436normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3437minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3438this provides a suitable starting point. The default refinement is just scale
3439factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3440style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3441mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3442It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3443will look like</p>
3444
3445<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3446style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3447 o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3448 visibility:visible;mso-wrap-style:square'>
3449 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3450</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3451src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3452
3453<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3454there is intensity mismatches at low angles because the magnetic structure is
3455incorrect, but there is also misfits due to peak position errors. We can refine
3456lattice parameters and sample position to address this. Select each phase in
3457turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3458"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3459minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3460<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3461mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3462minor-latin'>General</span></b> tab for each; the constraints connecting them
3463were built earlier by the Transform operation in GSAS-II. Next select <b
3464style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3465mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3466minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3467normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3468minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3469entry and select <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'>Sample X <span class=SpellE>displ</span></span></b>
3472and <b style='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'>Sample Y <span class=SpellE>displ</span></span></b> for
3475refinement; change <b style='mso-bidi-font-weight:normal'><span
3476style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3477mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3478radius</span></b> to <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'>650</span></b>
3481so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3483mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3484again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3485style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3486mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3487minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3488normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3489minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3490Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3491name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3492mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3493minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3494class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3495refers to the <span class=SpellE>all black</span> configuration which we will
3496test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3497the spin configurations.</p>
3498
3499<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3500style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3501mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3502style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3503</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3504configuration – <span class=SpellE>Pbnm</span></h4>
3505
3506<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3507magnetic moment components to obtain the optimal values for the spin
3508configuration and thus the best fit. Select the magnetic phase and go to the <b
3509style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3510mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3511minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3512and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3513"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3514minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3515dialog. It should look like</p>
3516
3517<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3518 id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3519 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3520 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3521</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3522src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3523
3524<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3525style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3526mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3527from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3528and still a poor fit for the low angle reflections</p>
3529
3530<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3531 id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3532 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3533 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3534</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3535src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3536
3537<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3538are</p>
3539
3540<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3541 id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471pt;
3542 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3543 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3544</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3545src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3546
3547<p class=MsoNormal>So we test the next possibility.</p>
3548
3549<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3550style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3551mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3552style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3553</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3554configuration – <span class=SpellE>Pb’n’m</span></h4>
3555
3556<p class=MsoNormal>Since we want to be able to compare results, start a new
3557GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3558style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3559mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3560project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3561style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3562mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3563as…</span></b> and name it <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'>LaCaMnO3 <span
3566class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3567then your reference starting structure will be lost!). Then select the magnetic
3568phase and the General tab is displayed. Set the spin configuration to “<b
3569style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3570mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3571minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3572style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3573mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3574<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3577Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3578"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3579minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3580style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3582minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3583style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3584mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3585then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3586mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3587minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3588<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3589class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3590to the low angle peaks</p>
3591
3592<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3593 id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:472.5pt;
3594 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3595 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3596</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3597src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3598
3599<p class=MsoNormal>The <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'>Atoms</span></b>
3602tab shows a very strong <span class=SpellE>Mz</span> component <span
3603class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3604class=SpellE>Mn</span> with the other two components near zero.</p>
3605
3606<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3607 id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3608 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3609 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3610</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3611src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3612
3613<p class=MsoNormal>Let’s test the next one.</p>
3614
3615<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3616style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3617mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3618style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3619</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3620configuration – <span class=SpellE>Pb’nm</span>’</h4>
3621
3622<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3623
3624<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3625style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3626mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3627minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3628normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3629minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3630project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3631the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3633minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3634the magnetic phase and the General tab is displayed. Set the spin configuration
3635to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3636mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3637minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3639mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3640<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3641style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3642mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3643Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3644"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3645minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3646style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3647mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3648minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3649style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3650mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3651then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3652mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3653minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3654poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3655model. The plot is very similar</p>
3656
3657<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3658 id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3659 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3660 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3661</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3662src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3663
3664<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3665style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3666mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3667display shows a strong <span class=GramE>My</span> moment component with <span
3668class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3669
3670<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3671 id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3672 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3673 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3674</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3675src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3676
3677<p class=MsoNormal>We should now check the last spin configuration.</p>
3678
3679<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3680style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3681mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3682style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3683</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3684configuration – <span class=SpellE>Pbn’m</span>’</h4>
3685
3686<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3687style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3689minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3690normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3691minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3692project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3693the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3695minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3696the magnetic phase and the General tab is displayed. Set the spin configuration
3697to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3699minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3701mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3702<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3704mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3705Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3706"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3707minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3708style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3710minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3711style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3712mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3713then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3714mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3715minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3716the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3717class=SpellE>rbr</span>” one. The plot is very similar</p>
3718
3719<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3720 id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3721 height:333pt;visibility:visible;mso-wrap-style:square'>
3722 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3723</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3724src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3725
3726<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3727class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3728small.</p>
3729
3730<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3731 id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3732 height:81pt;visibility:visible;mso-wrap-style:square'>
3733 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3734</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3735src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3736
3737<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3738
3739<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3740not correct, but which one of the other three is difficult to choose at
3741present. Let’s complete the refinement on each one and see where that leads.
3742All that is required is to add the remaining atom parameters (<b
3743style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3744mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3745minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3746style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3747mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3748For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3749and “<span class=SpellE>brr</span>” models go to each phase <b
3750style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3752minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3753style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3754mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3755minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3756normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3757minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3758for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3761terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3762mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3763minor-latin'>6</span></b> for each; that will provide slight improvement as
3764well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3765"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3766minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for each
3767one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3768model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3769model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3770model <span class=SpellE>Rwp</span>=7.591%.</p>
3771
3772<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3773class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3774class=GramE>My</span> component of the magnetic moment is quite close to zero
3775(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3776style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3777mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3778minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3779style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3781minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3782Repeat <b style='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'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3785for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3786for the “<span class=SpellE>brr</span>” model indicating a slight preference
3787for the latter. A very close look at the peak at 32.7°2&#920; gives some
3788indication of where this small difference in residual comes from (“<span
3789class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3790right).The plots are the square root of intensity and the weighted difference
3791is shown below. </p>
3792
3793<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3794 id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3795 height:510.75pt;visibility:visible;mso-wrap-style:square'>
3796 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3797</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3798src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3799 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3800 height:510pt;visibility:visible;mso-wrap-style:square'>
3801 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3802</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3803src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3804
3805<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3806&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3807class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3808contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3809fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3810the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3811as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3812structure looks like</p>
3813
3814<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3815 id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3816 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3817 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3818</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3819src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3820
3821<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3822arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3823=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3824x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3825slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3826put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3827at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3828
3829<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3830
3831<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3832
3833<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3834
3835</div>
3836
3837</body>
3838
3839</html>
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