source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3479

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415  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
416  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
417  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
418  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
420  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
421  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
422  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
423  <w:LsdException Locked="false" Priority="34" QFormat="true"
424   Name="List Paragraph"/>
425  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
426  <w:LsdException Locked="false" Priority="30" QFormat="true"
427   Name="Intense Quote"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
492  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
493  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
494  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
495  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
500  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
501  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
502  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
503  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
504  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
505  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
506  <w:LsdException Locked="false" Priority="19" QFormat="true"
507   Name="Subtle Emphasis"/>
508  <w:LsdException Locked="false" Priority="21" QFormat="true"
509   Name="Intense Emphasis"/>
510  <w:LsdException Locked="false" Priority="31" QFormat="true"
511   Name="Subtle Reference"/>
512  <w:LsdException Locked="false" Priority="32" QFormat="true"
513   Name="Intense Reference"/>
514  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
515  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
516   UnhideWhenUsed="true" Name="Bibliography"/>
517  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
518   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
519  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
520  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
521  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
522  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
523  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
524  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
525  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
526  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
527  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
528  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
529  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
530  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
531  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
532  <w:LsdException Locked="false" Priority="46"
533   Name="Grid Table 1 Light Accent 1"/>
534  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
535  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
536  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
537  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
538  <w:LsdException Locked="false" Priority="51"
539   Name="Grid Table 6 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="52"
541   Name="Grid Table 7 Colorful Accent 1"/>
542  <w:LsdException Locked="false" Priority="46"
543   Name="Grid Table 1 Light Accent 2"/>
544  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
545  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
546  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
547  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
548  <w:LsdException Locked="false" Priority="51"
549   Name="Grid Table 6 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="52"
551   Name="Grid Table 7 Colorful Accent 2"/>
552  <w:LsdException Locked="false" Priority="46"
553   Name="Grid Table 1 Light Accent 3"/>
554  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
555  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
556  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
557  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
558  <w:LsdException Locked="false" Priority="51"
559   Name="Grid Table 6 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="52"
561   Name="Grid Table 7 Colorful Accent 3"/>
562  <w:LsdException Locked="false" Priority="46"
563   Name="Grid Table 1 Light Accent 4"/>
564  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
565  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
566  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
567  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
568  <w:LsdException Locked="false" Priority="51"
569   Name="Grid Table 6 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="52"
571   Name="Grid Table 7 Colorful Accent 4"/>
572  <w:LsdException Locked="false" Priority="46"
573   Name="Grid Table 1 Light Accent 5"/>
574  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
575  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
576  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
577  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
578  <w:LsdException Locked="false" Priority="51"
579   Name="Grid Table 6 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="52"
581   Name="Grid Table 7 Colorful Accent 5"/>
582  <w:LsdException Locked="false" Priority="46"
583   Name="Grid Table 1 Light Accent 6"/>
584  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
585  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
586  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
587  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
588  <w:LsdException Locked="false" Priority="51"
589   Name="Grid Table 6 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="52"
591   Name="Grid Table 7 Colorful Accent 6"/>
592  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
593  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
594  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
595  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
596  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
597  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
598  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
599  <w:LsdException Locked="false" Priority="46"
600   Name="List Table 1 Light Accent 1"/>
601  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
602  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
603  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
604  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
605  <w:LsdException Locked="false" Priority="51"
606   Name="List Table 6 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="52"
608   Name="List Table 7 Colorful Accent 1"/>
609  <w:LsdException Locked="false" Priority="46"
610   Name="List Table 1 Light Accent 2"/>
611  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
612  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
613  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
614  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
615  <w:LsdException Locked="false" Priority="51"
616   Name="List Table 6 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="52"
618   Name="List Table 7 Colorful Accent 2"/>
619  <w:LsdException Locked="false" Priority="46"
620   Name="List Table 1 Light Accent 3"/>
621  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
622  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
623  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
624  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
625  <w:LsdException Locked="false" Priority="51"
626   Name="List Table 6 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="52"
628   Name="List Table 7 Colorful Accent 3"/>
629  <w:LsdException Locked="false" Priority="46"
630   Name="List Table 1 Light Accent 4"/>
631  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
632  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
633  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
634  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
635  <w:LsdException Locked="false" Priority="51"
636   Name="List Table 6 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="52"
638   Name="List Table 7 Colorful Accent 4"/>
639  <w:LsdException Locked="false" Priority="46"
640   Name="List Table 1 Light Accent 5"/>
641  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
642  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
643  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
644  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
645  <w:LsdException Locked="false" Priority="51"
646   Name="List Table 6 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="52"
648   Name="List Table 7 Colorful Accent 5"/>
649  <w:LsdException Locked="false" Priority="46"
650   Name="List Table 1 Light Accent 6"/>
651  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
652  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
653  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
654  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
655  <w:LsdException Locked="false" Priority="51"
656   Name="List Table 6 Colorful Accent 6"/>
657  <w:LsdException Locked="false" Priority="52"
658   Name="List Table 7 Colorful Accent 6"/>
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784        mso-style-link:"Heading 5 Char";
785        mso-margin-top-alt:auto;
786        margin-right:0in;
787        mso-margin-bottom-alt:auto;
788        margin-left:0in;
789        mso-pagination:widow-orphan;
790        mso-outline-level:5;
791        font-size:12.0pt;
792        font-family:"Times New Roman",serif;
793        mso-fareast-font-family:"Times New Roman";
794        mso-fareast-theme-font:minor-fareast;
795        color:#4F4FFF;
796        font-weight:bold;}
797p.MsoTitle, li.MsoTitle, div.MsoTitle
798        {mso-style-noshow:yes;
799        mso-style-priority:10;
800        mso-style-unhide:no;
801        mso-style-qformat:yes;
802        mso-style-link:"Title Char";
803        mso-style-next:Normal;
804        margin-top:0in;
805        margin-right:0in;
806        margin-bottom:15.0pt;
807        margin-left:0in;
808        mso-add-space:auto;
809        mso-pagination:widow-orphan;
810        border:none;
811        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
812        mso-border-bottom-themecolor:accent1;
813        padding:0in;
814        mso-padding-alt:0in 0in 4.0pt 0in;
815        font-size:26.0pt;
816        font-family:"Calibri Light",sans-serif;
817        mso-ascii-font-family:"Calibri Light";
818        mso-ascii-theme-font:major-latin;
819        mso-fareast-font-family:"Times New Roman";
820        mso-fareast-theme-font:major-fareast;
821        mso-hansi-font-family:"Calibri Light";
822        mso-hansi-theme-font:major-latin;
823        mso-bidi-font-family:"Times New Roman";
824        mso-bidi-theme-font:major-bidi;
825        color:#323E4F;
826        mso-themecolor:text2;
827        mso-themeshade:191;
828        letter-spacing:.25pt;
829        mso-font-kerning:14.0pt;}
830p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
831        {mso-style-noshow:yes;
832        mso-style-priority:10;
833        mso-style-unhide:no;
834        mso-style-qformat:yes;
835        mso-style-link:"Title Char";
836        mso-style-next:Normal;
837        mso-style-type:export-only;
838        margin:0in;
839        margin-bottom:.0001pt;
840        mso-add-space:auto;
841        mso-pagination:widow-orphan;
842        border:none;
843        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
844        mso-border-bottom-themecolor:accent1;
845        padding:0in;
846        mso-padding-alt:0in 0in 4.0pt 0in;
847        font-size:26.0pt;
848        font-family:"Calibri Light",sans-serif;
849        mso-ascii-font-family:"Calibri Light";
850        mso-ascii-theme-font:major-latin;
851        mso-fareast-font-family:"Times New Roman";
852        mso-fareast-theme-font:major-fareast;
853        mso-hansi-font-family:"Calibri Light";
854        mso-hansi-theme-font:major-latin;
855        mso-bidi-font-family:"Times New Roman";
856        mso-bidi-theme-font:major-bidi;
857        color:#323E4F;
858        mso-themecolor:text2;
859        mso-themeshade:191;
860        letter-spacing:.25pt;
861        mso-font-kerning:14.0pt;}
862p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
863        {mso-style-noshow:yes;
864        mso-style-priority:10;
865        mso-style-unhide:no;
866        mso-style-qformat:yes;
867        mso-style-link:"Title Char";
868        mso-style-next:Normal;
869        mso-style-type:export-only;
870        margin:0in;
871        margin-bottom:.0001pt;
872        mso-add-space:auto;
873        mso-pagination:widow-orphan;
874        border:none;
875        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
876        mso-border-bottom-themecolor:accent1;
877        padding:0in;
878        mso-padding-alt:0in 0in 4.0pt 0in;
879        font-size:26.0pt;
880        font-family:"Calibri Light",sans-serif;
881        mso-ascii-font-family:"Calibri Light";
882        mso-ascii-theme-font:major-latin;
883        mso-fareast-font-family:"Times New Roman";
884        mso-fareast-theme-font:major-fareast;
885        mso-hansi-font-family:"Calibri Light";
886        mso-hansi-theme-font:major-latin;
887        mso-bidi-font-family:"Times New Roman";
888        mso-bidi-theme-font:major-bidi;
889        color:#323E4F;
890        mso-themecolor:text2;
891        mso-themeshade:191;
892        letter-spacing:.25pt;
893        mso-font-kerning:14.0pt;}
894p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
895        {mso-style-noshow:yes;
896        mso-style-priority:10;
897        mso-style-unhide:no;
898        mso-style-qformat:yes;
899        mso-style-link:"Title Char";
900        mso-style-next:Normal;
901        mso-style-type:export-only;
902        margin-top:0in;
903        margin-right:0in;
904        margin-bottom:15.0pt;
905        margin-left:0in;
906        mso-add-space:auto;
907        mso-pagination:widow-orphan;
908        border:none;
909        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
910        mso-border-bottom-themecolor:accent1;
911        padding:0in;
912        mso-padding-alt:0in 0in 4.0pt 0in;
913        font-size:26.0pt;
914        font-family:"Calibri Light",sans-serif;
915        mso-ascii-font-family:"Calibri Light";
916        mso-ascii-theme-font:major-latin;
917        mso-fareast-font-family:"Times New Roman";
918        mso-fareast-theme-font:major-fareast;
919        mso-hansi-font-family:"Calibri Light";
920        mso-hansi-theme-font:major-latin;
921        mso-bidi-font-family:"Times New Roman";
922        mso-bidi-theme-font:major-bidi;
923        color:#323E4F;
924        mso-themecolor:text2;
925        mso-themeshade:191;
926        letter-spacing:.25pt;
927        mso-font-kerning:14.0pt;}
928a:link, span.MsoHyperlink
929        {mso-style-noshow:yes;
930        mso-style-priority:99;
931        color:blue;
932        text-decoration:underline;
933        text-underline:single;}
934a:visited, span.MsoHyperlinkFollowed
935        {mso-style-noshow:yes;
936        mso-style-priority:99;
937        color:purple;
938        text-decoration:underline;
939        text-underline:single;}
940p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
941        {mso-style-noshow:yes;
942        mso-style-priority:99;
943        mso-style-link:"Document Map Char";
944        margin:0in;
945        margin-bottom:.0001pt;
946        mso-pagination:widow-orphan;
947        font-size:8.0pt;
948        font-family:"Tahoma",sans-serif;
949        mso-fareast-font-family:"Times New Roman";
950        mso-fareast-theme-font:minor-fareast;}
951p
952        {mso-style-noshow:yes;
953        mso-style-priority:99;
954        mso-margin-top-alt:auto;
955        margin-right:0in;
956        mso-margin-bottom-alt:auto;
957        margin-left:0in;
958        mso-pagination:widow-orphan;
959        font-size:12.0pt;
960        font-family:"Times New Roman",serif;
961        mso-fareast-font-family:"Times New Roman";
962        mso-fareast-theme-font:minor-fareast;}
963pre
964        {mso-style-noshow:yes;
965        mso-style-priority:99;
966        mso-style-link:"HTML Preformatted Char";
967        margin:0in;
968        margin-bottom:.0001pt;
969        mso-pagination:widow-orphan;
970        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;
971        font-size:10.0pt;
972        font-family:"Courier New";
973        mso-fareast-font-family:"Times New Roman";}
974p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
975        {mso-style-noshow:yes;
976        mso-style-priority:99;
977        mso-style-link:"Balloon Text Char";
978        margin:0in;
979        margin-bottom:.0001pt;
980        mso-pagination:widow-orphan;
981        font-size:8.0pt;
982        font-family:"Tahoma",sans-serif;
983        mso-fareast-font-family:"Times New Roman";
984        mso-fareast-theme-font:minor-fareast;}
985span.MsoPlaceholderText
986        {mso-style-noshow:yes;
987        mso-style-priority:99;
988        mso-style-unhide:no;
989        color:gray;}
990p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
991        {mso-style-noshow:yes;
992        mso-style-priority:1;
993        mso-style-unhide:no;
994        mso-style-qformat:yes;
995        mso-style-parent:"";
996        margin:0in;
997        margin-bottom:.0001pt;
998        mso-pagination:widow-orphan;
999        font-size:12.0pt;
1000        font-family:"Times New Roman",serif;
1001        mso-fareast-font-family:"Times New Roman";
1002        mso-fareast-theme-font:minor-fareast;}
1003p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1004        {mso-style-noshow:yes;
1005        mso-style-priority:34;
1006        mso-style-unhide:no;
1007        mso-style-qformat:yes;
1008        margin-top:0in;
1009        margin-right:0in;
1010        margin-bottom:0in;
1011        margin-left:.5in;
1012        margin-bottom:.0001pt;
1013        mso-add-space:auto;
1014        mso-pagination:widow-orphan;
1015        font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-fareast-font-family:"Times New Roman";
1018        mso-fareast-theme-font:minor-fareast;}
1019p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1020        {mso-style-noshow:yes;
1021        mso-style-priority:34;
1022        mso-style-unhide:no;
1023        mso-style-qformat:yes;
1024        mso-style-type:export-only;
1025        margin-top:0in;
1026        margin-right:0in;
1027        margin-bottom:0in;
1028        margin-left:.5in;
1029        margin-bottom:.0001pt;
1030        mso-add-space:auto;
1031        mso-pagination:widow-orphan;
1032        font-size:12.0pt;
1033        font-family:"Times New Roman",serif;
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-fareast-theme-font:minor-fareast;}
1036p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1037        {mso-style-noshow:yes;
1038        mso-style-priority:34;
1039        mso-style-unhide:no;
1040        mso-style-qformat:yes;
1041        mso-style-type:export-only;
1042        margin-top:0in;
1043        margin-right:0in;
1044        margin-bottom:0in;
1045        margin-left:.5in;
1046        margin-bottom:.0001pt;
1047        mso-add-space:auto;
1048        mso-pagination:widow-orphan;
1049        font-size:12.0pt;
1050        font-family:"Times New Roman",serif;
1051        mso-fareast-font-family:"Times New Roman";
1052        mso-fareast-theme-font:minor-fareast;}
1053p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1054        {mso-style-noshow:yes;
1055        mso-style-priority:34;
1056        mso-style-unhide:no;
1057        mso-style-qformat:yes;
1058        mso-style-type:export-only;
1059        margin-top:0in;
1060        margin-right:0in;
1061        margin-bottom:0in;
1062        margin-left:.5in;
1063        margin-bottom:.0001pt;
1064        mso-add-space:auto;
1065        mso-pagination:widow-orphan;
1066        font-size:12.0pt;
1067        font-family:"Times New Roman",serif;
1068        mso-fareast-font-family:"Times New Roman";
1069        mso-fareast-theme-font:minor-fareast;}
1070span.MsoIntenseReference
1071        {mso-style-priority:32;
1072        mso-style-unhide:no;
1073        mso-style-qformat:yes;
1074        font-variant:small-caps;
1075        color:#ED7D31;
1076        mso-themecolor:accent2;
1077        letter-spacing:.25pt;
1078        font-weight:bold;
1079        text-decoration:underline;
1080        text-underline:single;}
1081span.Heading1Char
1082        {mso-style-name:"Heading 1 Char";
1083        mso-style-priority:9;
1084        mso-style-unhide:no;
1085        mso-style-locked:yes;
1086        mso-style-link:"Heading 1";
1087        mso-ansi-font-size:24.0pt;
1088        mso-bidi-font-size:24.0pt;
1089        font-family:"Times New Roman",serif;
1090        mso-ascii-font-family:"Times New Roman";
1091        mso-fareast-font-family:"Times New Roman";
1092        mso-fareast-theme-font:minor-fareast;
1093        mso-hansi-font-family:"Times New Roman";
1094        mso-bidi-font-family:"Times New Roman";
1095        mso-font-kerning:18.0pt;
1096        font-weight:bold;}
1097span.Heading2Char
1098        {mso-style-name:"Heading 2 Char";
1099        mso-style-noshow:yes;
1100        mso-style-priority:9;
1101        mso-style-unhide:no;
1102        mso-style-locked:yes;
1103        mso-style-link:"Heading 2";
1104        mso-ansi-font-size:18.0pt;
1105        mso-bidi-font-size:18.0pt;
1106        font-family:"Times New Roman",serif;
1107        mso-ascii-font-family:"Times New Roman";
1108        mso-fareast-font-family:"Times New Roman";
1109        mso-fareast-theme-font:minor-fareast;
1110        mso-hansi-font-family:"Times New Roman";
1111        mso-bidi-font-family:"Times New Roman";
1112        font-weight:bold;}
1113span.Heading3Char
1114        {mso-style-name:"Heading 3 Char";
1115        mso-style-noshow:yes;
1116        mso-style-priority:9;
1117        mso-style-unhide:no;
1118        mso-style-locked:yes;
1119        mso-style-link:"Heading 3";
1120        mso-ansi-font-size:13.5pt;
1121        mso-bidi-font-size:13.5pt;
1122        font-family:"Times New Roman",serif;
1123        mso-ascii-font-family:"Times New Roman";
1124        mso-fareast-font-family:"Times New Roman";
1125        mso-fareast-theme-font:minor-fareast;
1126        mso-hansi-font-family:"Times New Roman";
1127        mso-bidi-font-family:"Times New Roman";
1128        font-weight:bold;}
1129span.Heading4Char
1130        {mso-style-name:"Heading 4 Char";
1131        mso-style-noshow:yes;
1132        mso-style-priority:9;
1133        mso-style-unhide:no;
1134        mso-style-locked:yes;
1135        mso-style-link:"Heading 4";
1136        mso-ansi-font-size:13.0pt;
1137        mso-bidi-font-size:13.0pt;
1138        font-family:"Calibri Light",sans-serif;
1139        mso-ascii-font-family:"Calibri Light";
1140        mso-ascii-theme-font:major-latin;
1141        mso-fareast-font-family:"Times New Roman";
1142        mso-fareast-theme-font:major-fareast;
1143        mso-hansi-font-family:"Calibri Light";
1144        mso-hansi-theme-font:major-latin;
1145        mso-bidi-font-family:"Times New Roman";
1146        mso-bidi-theme-font:major-bidi;
1147        color:#5B9BD5;
1148        mso-themecolor:accent1;
1149        font-weight:bold;
1150        font-style:italic;}
1151span.Heading5Char
1152        {mso-style-name:"Heading 5 Char";
1153        mso-style-noshow:yes;
1154        mso-style-priority:9;
1155        mso-style-unhide:no;
1156        mso-style-locked:yes;
1157        mso-style-link:"Heading 5";
1158        mso-ansi-font-size:12.0pt;
1159        mso-bidi-font-size:12.0pt;
1160        font-family:"Times New Roman",serif;
1161        mso-ascii-font-family:"Times New Roman";
1162        mso-fareast-font-family:"Times New Roman";
1163        mso-fareast-theme-font:minor-fareast;
1164        mso-hansi-font-family:"Times New Roman";
1165        mso-bidi-font-family:"Times New Roman";
1166        color:#4F4FFF;
1167        font-weight:bold;}
1168span.HTMLPreformattedChar
1169        {mso-style-name:"HTML Preformatted Char";
1170        mso-style-noshow:yes;
1171        mso-style-priority:99;
1172        mso-style-unhide:no;
1173        mso-style-locked:yes;
1174        mso-style-link:"HTML Preformatted";
1175        font-family:"Courier New";
1176        mso-ascii-font-family:"Courier New";
1177        mso-fareast-font-family:"Times New Roman";
1178        mso-hansi-font-family:"Courier New";
1179        mso-bidi-font-family:"Courier New";}
1180p.msonormal0, li.msonormal0, div.msonormal0
1181        {mso-style-name:msonormal;
1182        mso-style-noshow:yes;
1183        mso-style-priority:99;
1184        mso-style-unhide:no;
1185        mso-margin-top-alt:auto;
1186        margin-right:0in;
1187        mso-margin-bottom-alt:auto;
1188        margin-left:0in;
1189        mso-pagination:widow-orphan;
1190        font-size:12.0pt;
1191        font-family:"Times New Roman",serif;
1192        mso-fareast-font-family:"Times New Roman";
1193        mso-fareast-theme-font:minor-fareast;}
1194span.TitleChar
1195        {mso-style-name:"Title Char";
1196        mso-style-priority:10;
1197        mso-style-unhide:no;
1198        mso-style-locked:yes;
1199        mso-style-link:Title;
1200        mso-ansi-font-size:26.0pt;
1201        mso-bidi-font-size:26.0pt;
1202        font-family:"Calibri Light",sans-serif;
1203        mso-ascii-font-family:"Calibri Light";
1204        mso-ascii-theme-font:major-latin;
1205        mso-fareast-font-family:"Times New Roman";
1206        mso-fareast-theme-font:major-fareast;
1207        mso-hansi-font-family:"Calibri Light";
1208        mso-hansi-theme-font:major-latin;
1209        mso-bidi-font-family:"Times New Roman";
1210        mso-bidi-theme-font:major-bidi;
1211        color:#323E4F;
1212        mso-themecolor:text2;
1213        mso-themeshade:191;
1214        letter-spacing:.25pt;
1215        mso-font-kerning:14.0pt;}
1216span.DocumentMapChar
1217        {mso-style-name:"Document Map Char";
1218        mso-style-noshow:yes;
1219        mso-style-priority:99;
1220        mso-style-unhide:no;
1221        mso-style-locked:yes;
1222        mso-style-link:"Document Map";
1223        mso-ansi-font-size:8.0pt;
1224        mso-bidi-font-size:8.0pt;
1225        font-family:"Tahoma",sans-serif;
1226        mso-ascii-font-family:Tahoma;
1227        mso-fareast-font-family:"Times New Roman";
1228        mso-fareast-theme-font:minor-fareast;
1229        mso-hansi-font-family:Tahoma;
1230        mso-bidi-font-family:Tahoma;}
1231span.BalloonTextChar
1232        {mso-style-name:"Balloon Text Char";
1233        mso-style-noshow:yes;
1234        mso-style-priority:99;
1235        mso-style-unhide:no;
1236        mso-style-locked:yes;
1237        mso-style-link:"Balloon Text";
1238        mso-ansi-font-size:8.0pt;
1239        mso-bidi-font-size:8.0pt;
1240        font-family:"Tahoma",sans-serif;
1241        mso-ascii-font-family:Tahoma;
1242        mso-fareast-font-family:"Times New Roman";
1243        mso-fareast-theme-font:minor-fareast;
1244        mso-hansi-font-family:Tahoma;
1245        mso-bidi-font-family:Tahoma;}
1246span.SpellE
1247        {mso-style-name:"";
1248        mso-spl-e:yes;}
1249span.GramE
1250        {mso-style-name:"";
1251        mso-gram-e:yes;}
1252.MsoChpDefault
1253        {mso-style-type:export-only;
1254        mso-default-props:yes;
1255        font-size:10.0pt;
1256        mso-ansi-font-size:10.0pt;
1257        mso-bidi-font-size:10.0pt;
1258        font-family:"Calibri",sans-serif;
1259        mso-ascii-font-family:Calibri;
1260        mso-ascii-theme-font:minor-latin;
1261        mso-fareast-font-family:Calibri;
1262        mso-fareast-theme-font:minor-latin;
1263        mso-hansi-font-family:Calibri;
1264        mso-hansi-theme-font:minor-latin;
1265        mso-bidi-font-family:"Times New Roman";
1266        mso-bidi-theme-font:minor-bidi;}
1267@page WordSection1
1268        {size:8.5in 11.0in;
1269        margin:1.0in 1.0in 1.0in 1.0in;
1270        mso-header-margin:.5in;
1271        mso-footer-margin:.5in;
1272        mso-paper-source:0;}
1273div.WordSection1
1274        {page:WordSection1;}
1275 /* List Definitions */
1276 @list l0
1277        {mso-list-id:15860155;
1278        mso-list-type:hybrid;
1279        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1280@list l0:level1
1281        {mso-level-tab-stop:none;
1282        mso-level-number-position:left;
1283        margin-left:.75in;
1284        text-indent:-.25in;}
1285@list l0:level2
1286        {mso-level-number-format:alpha-lower;
1287        mso-level-tab-stop:none;
1288        mso-level-number-position:left;
1289        margin-left:1.25in;
1290        text-indent:-.25in;}
1291@list l0:level3
1292        {mso-level-number-format:roman-lower;
1293        mso-level-tab-stop:none;
1294        mso-level-number-position:right;
1295        margin-left:1.75in;
1296        text-indent:-9.0pt;}
1297@list l0:level4
1298        {mso-level-tab-stop:none;
1299        mso-level-number-position:left;
1300        margin-left:2.25in;
1301        text-indent:-.25in;}
1302@list l0:level5
1303        {mso-level-number-format:alpha-lower;
1304        mso-level-tab-stop:none;
1305        mso-level-number-position:left;
1306        margin-left:2.75in;
1307        text-indent:-.25in;}
1308@list l0:level6
1309        {mso-level-number-format:roman-lower;
1310        mso-level-tab-stop:none;
1311        mso-level-number-position:right;
1312        margin-left:3.25in;
1313        text-indent:-9.0pt;}
1314@list l0:level7
1315        {mso-level-tab-stop:none;
1316        mso-level-number-position:left;
1317        margin-left:3.75in;
1318        text-indent:-.25in;}
1319@list l0:level8
1320        {mso-level-number-format:alpha-lower;
1321        mso-level-tab-stop:none;
1322        mso-level-number-position:left;
1323        margin-left:4.25in;
1324        text-indent:-.25in;}
1325@list l0:level9
1326        {mso-level-number-format:roman-lower;
1327        mso-level-tab-stop:none;
1328        mso-level-number-position:right;
1329        margin-left:4.75in;
1330        text-indent:-9.0pt;}
1331@list l1
1332        {mso-list-id:608973138;
1333        mso-list-type:hybrid;
1334        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1335@list l1:level1
1336        {mso-level-tab-stop:none;
1337        mso-level-number-position:left;
1338        margin-left:.25in;
1339        text-indent:-.25in;}
1340@list l1:level2
1341        {mso-level-number-format:alpha-lower;
1342        mso-level-tab-stop:none;
1343        mso-level-number-position:left;
1344        margin-left:.75in;
1345        text-indent:-.25in;}
1346@list l1:level3
1347        {mso-level-number-format:roman-lower;
1348        mso-level-tab-stop:none;
1349        mso-level-number-position:right;
1350        margin-left:1.25in;
1351        text-indent:-9.0pt;}
1352@list l1:level4
1353        {mso-level-tab-stop:none;
1354        mso-level-number-position:left;
1355        margin-left:1.75in;
1356        text-indent:-.25in;}
1357@list l1:level5
1358        {mso-level-number-format:alpha-lower;
1359        mso-level-tab-stop:none;
1360        mso-level-number-position:left;
1361        margin-left:2.25in;
1362        text-indent:-.25in;}
1363@list l1:level6
1364        {mso-level-number-format:roman-lower;
1365        mso-level-tab-stop:none;
1366        mso-level-number-position:right;
1367        margin-left:2.75in;
1368        text-indent:-9.0pt;}
1369@list l1:level7
1370        {mso-level-tab-stop:none;
1371        mso-level-number-position:left;
1372        margin-left:3.25in;
1373        text-indent:-.25in;}
1374@list l1:level8
1375        {mso-level-number-format:alpha-lower;
1376        mso-level-tab-stop:none;
1377        mso-level-number-position:left;
1378        margin-left:3.75in;
1379        text-indent:-.25in;}
1380@list l1:level9
1381        {mso-level-number-format:roman-lower;
1382        mso-level-tab-stop:none;
1383        mso-level-number-position:right;
1384        margin-left:4.25in;
1385        text-indent:-9.0pt;}
1386@list l2
1387        {mso-list-id:724838487;
1388        mso-list-type:hybrid;
1389        mso-list-template-ids:-1805223932 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1390@list l2:level1
1391        {mso-level-tab-stop:none;
1392        mso-level-number-position:left;
1393        text-indent:-.25in;}
1394@list l2:level2
1395        {mso-level-number-format:alpha-lower;
1396        mso-level-tab-stop:none;
1397        mso-level-number-position:left;
1398        text-indent:-.25in;}
1399@list l2:level3
1400        {mso-level-number-format:roman-lower;
1401        mso-level-tab-stop:none;
1402        mso-level-number-position:right;
1403        text-indent:-9.0pt;}
1404@list l2:level4
1405        {mso-level-tab-stop:none;
1406        mso-level-number-position:left;
1407        text-indent:-.25in;}
1408@list l2:level5
1409        {mso-level-number-format:alpha-lower;
1410        mso-level-tab-stop:none;
1411        mso-level-number-position:left;
1412        text-indent:-.25in;}
1413@list l2:level6
1414        {mso-level-number-format:roman-lower;
1415        mso-level-tab-stop:none;
1416        mso-level-number-position:right;
1417        text-indent:-9.0pt;}
1418@list l2:level7
1419        {mso-level-tab-stop:none;
1420        mso-level-number-position:left;
1421        text-indent:-.25in;}
1422@list l2:level8
1423        {mso-level-number-format:alpha-lower;
1424        mso-level-tab-stop:none;
1425        mso-level-number-position:left;
1426        text-indent:-.25in;}
1427@list l2:level9
1428        {mso-level-number-format:roman-lower;
1429        mso-level-tab-stop:none;
1430        mso-level-number-position:right;
1431        text-indent:-9.0pt;}
1432@list l3
1433        {mso-list-id:974749577;
1434        mso-list-type:hybrid;
1435        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1436@list l3:level1
1437        {mso-level-tab-stop:none;
1438        mso-level-number-position:left;
1439        margin-left:.75in;
1440        text-indent:-.25in;}
1441@list l3:level2
1442        {mso-level-number-format:alpha-lower;
1443        mso-level-tab-stop:none;
1444        mso-level-number-position:left;
1445        margin-left:1.25in;
1446        text-indent:-.25in;}
1447@list l3:level3
1448        {mso-level-number-format:roman-lower;
1449        mso-level-tab-stop:none;
1450        mso-level-number-position:right;
1451        margin-left:1.75in;
1452        text-indent:-9.0pt;}
1453@list l3:level4
1454        {mso-level-tab-stop:none;
1455        mso-level-number-position:left;
1456        margin-left:2.25in;
1457        text-indent:-.25in;}
1458@list l3:level5
1459        {mso-level-number-format:alpha-lower;
1460        mso-level-tab-stop:none;
1461        mso-level-number-position:left;
1462        margin-left:2.75in;
1463        text-indent:-.25in;}
1464@list l3:level6
1465        {mso-level-number-format:roman-lower;
1466        mso-level-tab-stop:none;
1467        mso-level-number-position:right;
1468        margin-left:3.25in;
1469        text-indent:-9.0pt;}
1470@list l3:level7
1471        {mso-level-tab-stop:none;
1472        mso-level-number-position:left;
1473        margin-left:3.75in;
1474        text-indent:-.25in;}
1475@list l3:level8
1476        {mso-level-number-format:alpha-lower;
1477        mso-level-tab-stop:none;
1478        mso-level-number-position:left;
1479        margin-left:4.25in;
1480        text-indent:-.25in;}
1481@list l3:level9
1482        {mso-level-number-format:roman-lower;
1483        mso-level-tab-stop:none;
1484        mso-level-number-position:right;
1485        margin-left:4.75in;
1486        text-indent:-9.0pt;}
1487@list l4
1488        {mso-list-id:1479684003;
1489        mso-list-type:hybrid;
1490        mso-list-template-ids:1678017270 -1895020378 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1491@list l4:level1
1492        {mso-level-tab-stop:none;
1493        mso-level-number-position:left;
1494        margin-left:.25in;
1495        text-indent:-.25in;}
1496@list l4:level2
1497        {mso-level-number-format:alpha-lower;
1498        mso-level-tab-stop:none;
1499        mso-level-number-position:left;
1500        margin-left:.75in;
1501        text-indent:-.25in;}
1502@list l4:level3
1503        {mso-level-number-format:roman-lower;
1504        mso-level-tab-stop:none;
1505        mso-level-number-position:right;
1506        margin-left:1.25in;
1507        text-indent:-9.0pt;}
1508@list l4:level4
1509        {mso-level-tab-stop:none;
1510        mso-level-number-position:left;
1511        margin-left:1.75in;
1512        text-indent:-.25in;}
1513@list l4:level5
1514        {mso-level-number-format:alpha-lower;
1515        mso-level-tab-stop:none;
1516        mso-level-number-position:left;
1517        margin-left:2.25in;
1518        text-indent:-.25in;}
1519@list l4:level6
1520        {mso-level-number-format:roman-lower;
1521        mso-level-tab-stop:none;
1522        mso-level-number-position:right;
1523        margin-left:2.75in;
1524        text-indent:-9.0pt;}
1525@list l4:level7
1526        {mso-level-tab-stop:none;
1527        mso-level-number-position:left;
1528        margin-left:3.25in;
1529        text-indent:-.25in;}
1530@list l4:level8
1531        {mso-level-number-format:alpha-lower;
1532        mso-level-tab-stop:none;
1533        mso-level-number-position:left;
1534        margin-left:3.75in;
1535        text-indent:-.25in;}
1536@list l4:level9
1537        {mso-level-number-format:roman-lower;
1538        mso-level-tab-stop:none;
1539        mso-level-number-position:right;
1540        margin-left:4.25in;
1541        text-indent:-9.0pt;}
1542@list l5
1543        {mso-list-id:1494641284;
1544        mso-list-type:hybrid;
1545        mso-list-template-ids:1178630220 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1546@list l5:level1
1547        {mso-level-tab-stop:none;
1548        mso-level-number-position:left;
1549        margin-left:.25in;
1550        text-indent:-.25in;}
1551@list l5:level2
1552        {mso-level-number-format:alpha-lower;
1553        mso-level-tab-stop:none;
1554        mso-level-number-position:left;
1555        margin-left:.75in;
1556        text-indent:-.25in;}
1557@list l5:level3
1558        {mso-level-number-format:roman-lower;
1559        mso-level-tab-stop:none;
1560        mso-level-number-position:right;
1561        margin-left:1.25in;
1562        text-indent:-9.0pt;}
1563@list l5:level4
1564        {mso-level-tab-stop:none;
1565        mso-level-number-position:left;
1566        margin-left:1.75in;
1567        text-indent:-.25in;}
1568@list l5:level5
1569        {mso-level-number-format:alpha-lower;
1570        mso-level-tab-stop:none;
1571        mso-level-number-position:left;
1572        margin-left:2.25in;
1573        text-indent:-.25in;}
1574@list l5:level6
1575        {mso-level-number-format:roman-lower;
1576        mso-level-tab-stop:none;
1577        mso-level-number-position:right;
1578        margin-left:2.75in;
1579        text-indent:-9.0pt;}
1580@list l5:level7
1581        {mso-level-tab-stop:none;
1582        mso-level-number-position:left;
1583        margin-left:3.25in;
1584        text-indent:-.25in;}
1585@list l5:level8
1586        {mso-level-number-format:alpha-lower;
1587        mso-level-tab-stop:none;
1588        mso-level-number-position:left;
1589        margin-left:3.75in;
1590        text-indent:-.25in;}
1591@list l5:level9
1592        {mso-level-number-format:roman-lower;
1593        mso-level-tab-stop:none;
1594        mso-level-number-position:right;
1595        margin-left:4.25in;
1596        text-indent:-9.0pt;}
1597@list l6
1598        {mso-list-id:2054574863;
1599        mso-list-type:hybrid;
1600        mso-list-template-ids:-1794201240 2114096650 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1601@list l6:level1
1602        {mso-level-tab-stop:none;
1603        mso-level-number-position:left;
1604        text-indent:-.25in;}
1605@list l6:level2
1606        {mso-level-number-format:alpha-lower;
1607        mso-level-tab-stop:none;
1608        mso-level-number-position:left;
1609        text-indent:-.25in;}
1610@list l6:level3
1611        {mso-level-number-format:roman-lower;
1612        mso-level-tab-stop:none;
1613        mso-level-number-position:right;
1614        text-indent:-9.0pt;}
1615@list l6:level4
1616        {mso-level-tab-stop:none;
1617        mso-level-number-position:left;
1618        text-indent:-.25in;}
1619@list l6:level5
1620        {mso-level-number-format:alpha-lower;
1621        mso-level-tab-stop:none;
1622        mso-level-number-position:left;
1623        text-indent:-.25in;}
1624@list l6:level6
1625        {mso-level-number-format:roman-lower;
1626        mso-level-tab-stop:none;
1627        mso-level-number-position:right;
1628        text-indent:-9.0pt;}
1629@list l6:level7
1630        {mso-level-tab-stop:none;
1631        mso-level-number-position:left;
1632        text-indent:-.25in;}
1633@list l6:level8
1634        {mso-level-number-format:alpha-lower;
1635        mso-level-tab-stop:none;
1636        mso-level-number-position:left;
1637        text-indent:-.25in;}
1638@list l6:level9
1639        {mso-level-number-format:roman-lower;
1640        mso-level-tab-stop:none;
1641        mso-level-number-position:right;
1642        text-indent:-9.0pt;}
1643ol
1644        {margin-bottom:0in;}
1645ul
1646        {margin-bottom:0in;}
1647-->
1648</style>
1649<!--[if gte mso 10]>
1650<style>
1651 /* Style Definitions */
1652 table.MsoNormalTable
1653        {mso-style-name:"Table Normal";
1654        mso-tstyle-rowband-size:0;
1655        mso-tstyle-colband-size:0;
1656        mso-style-noshow:yes;
1657        mso-style-priority:99;
1658        mso-style-parent:"";
1659        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1660        mso-para-margin:0in;
1661        mso-para-margin-bottom:.0001pt;
1662        mso-pagination:widow-orphan;
1663        font-size:10.0pt;
1664        font-family:"Calibri",sans-serif;
1665        mso-ascii-font-family:Calibri;
1666        mso-ascii-theme-font:minor-latin;
1667        mso-hansi-font-family:Calibri;
1668        mso-hansi-theme-font:minor-latin;
1669        mso-bidi-font-family:"Times New Roman";
1670        mso-bidi-theme-font:minor-bidi;}
1671</style>
1672<![endif]--><!--[if gte mso 9]><xml>
1673 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1674</xml><![endif]--><!--[if gte mso 9]><xml>
1675 <o:shapelayout v:ext="edit">
1676  <o:idmap v:ext="edit" data="1"/>
1677 </o:shapelayout></xml><![endif]-->
1678</head>
1679
1680<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1681
1682<div class=WordSection1>
1683
1684<h1>Simple Magnetic Structures in GSAS-II </h1>
1685
1686<h2>Introduction</h2>
1687
1688<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1689structure factor consists of two non-interacting components.</p>
1690
1691<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1692
1693<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
1694 o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" filled="f"
1695 stroked="f">
1696 <v:stroke joinstyle="miter"/>
1697 <v:formulas>
1698  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1699  <v:f eqn="sum @0 1 0"/>
1700  <v:f eqn="sum 0 0 @1"/>
1701  <v:f eqn="prod @2 1 2"/>
1702  <v:f eqn="prod @3 21600 pixelWidth"/>
1703  <v:f eqn="prod @3 21600 pixelHeight"/>
1704  <v:f eqn="sum @0 0 1"/>
1705  <v:f eqn="prod @6 1 2"/>
1706  <v:f eqn="prod @7 21600 pixelWidth"/>
1707  <v:f eqn="sum @8 21600 0"/>
1708  <v:f eqn="prod @7 21600 pixelHeight"/>
1709  <v:f eqn="sum @10 21600 0"/>
1710 </v:formulas>
1711 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1712 <o:lock v:ext="edit" aspectratio="t"/>
1713</v:shapetype><v:shape id="_x0000_i1025" type="#_x0000_t75" style='width:261pt;
1714 height:37.5pt' o:ole="">
1715 <v:imagedata src="SimpleMagnetic_files/image076.wmz" o:title=""/>
1716</v:shape><![endif]--><![if !vml]><img width=348 height=50
1717src="SimpleMagnetic_files/image078.png" v:shapes="_x0000_i1025"><![endif]><!--[if gte mso 9]><xml>
1718 <o:OLEObject Type="Embed" ProgID="Unknown" ShapeID="_x0000_i1025"
1719  DrawAspect="Content" ObjectID="_1593424245">
1720 </o:OLEObject>
1721</xml><![endif]--></p>
1722
1723<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
1724polarized, the sample has no texture and there is only elastic scattering. The
1725first term is the ordinary nuclear structure factor found for all crystalline
1726materials and the second is the magnetic scattering. Note that the result is a
1727sum of squares implying that the nuclear and magnetic scattering intensities
1728are summed to give the total that is measured in a magnetic powder diffraction
1729experiment. This allows us to model the structure as two separate crystalline
1730phases; one consists of the chemical arrangement of all the atoms in the
1731crystal structure described with a conventional unit cell and space group, and
1732the other contains only the magnetic atoms in a perhaps different unit cell
1733with a magnetic space group to describe the atom and magnetic moment
1734arrangement. Needless to say both phases must describe the same atomic
1735arrangement for the magnetic ions; these will be linked as needed by
1736constraints in order to maintain this arrangement.</p>
1737
1738<p class=MsoNormal>The magnetic scattering component has two factors</p>
1739
1740<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1741
1742<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1026" type="#_x0000_t75"
1743 style='width:103.5pt;height:48pt' o:ole="">
1744 <v:imagedata src="SimpleMagnetic_files/image079.wmz" o:title=""/>
1745</v:shape><![endif]--><![if !vml]><img width=138 height=64
1746src="SimpleMagnetic_files/image080.png" v:shapes="_x0000_i1026"><![endif]><!--[if gte mso 9]><xml>
1747 <o:OLEObject Type="Embed" ProgID="Unknown" ShapeID="_x0000_i1026"
1748  DrawAspect="Content" ObjectID="_1593424246">
1749 </o:OLEObject>
1750</xml><![endif]--></p>
1751
1752<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1753is a scalar containing the magnetic form factor (<span class=SpellE><i
1754style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1755moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1756a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1757normal neutron scattering lengths. Thus, magnetic scattering intensities are
1758similar to those from the chemical structure. The first term (<span
1759class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1760depends on the projection of the magnetic moment onto the scattering vector for
1761the reflection. If the scattering vector (unit vector <span class=SpellE><b
1762style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1763to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1764then the magnetic scattering intensity is zero and is large if the vectors are
1765perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1766the structure by examining the observed magnetic intensities of low index
1767reflections.</p>
1768
1769<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1770
1771<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1772magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1773is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1774strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1775cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1776ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1777were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1778providing the data).</p>
1779
1780<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1781
1782<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1783
1784<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1785
1786<h3>Step 1: Read in the data file</h3>
1787
1788<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1789text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1790style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1791style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1792the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1794minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1795to read the data file into the current GSAS-II project. This read option is set
1796to read any of the powder data formats defined for GSAS (angles in <span
1797class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1798the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1800mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1801format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1802style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1803mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1804format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1805style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1806directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1809format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1812format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1813them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1814minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1815style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1816mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1817minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1818Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1819downloaded the exercise files (recommended), then the </span><span
1820class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1821"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1822Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1823style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1824mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1825minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1826style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1827entry will bring you to the location where the files have been downloaded. (It
1828is also possible to download them manually from <a
1829href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1830In this case you will need to navigate to the download location manually.)<br>
1831For this tutorial you should see the data file in the file browser, but if
1832extensions on data files are not the expected ones, you may need to change the
1833file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1834the desired file.</span></p>
1835
1836<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1837auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1840the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1842minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1844minor-latin'> data</span> file in the first dialog and press <b
1845style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1847minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1848class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1849"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1850minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1851style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1852mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1853minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1854style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1856minor-latin'>Yes</span></b></span> button to proceed.</p>
1857
1858<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1859text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1860style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1861style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1862this data file does not define an instrument parameter file, a file dialog will
1863appear for you to select the correct instrument parameter file. Select <b
1864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1866minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1867the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1869mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1870class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1871style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1872mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1873minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1874
1875<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1876 o:spid="_x0000_i1099" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1877 visibility:visible;mso-wrap-style:square'>
1878 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1879</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1880src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1881
1882<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1883powder pattern</p>
1884
1885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1886 id="Picture_x0020_4" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:468pt;
1887 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1888 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1889</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1890src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1891
1892<h3>Step 2: Select Limits </h3>
1893
1894<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1895data than we need, so it is helpful to cut down the range and one probably
1896doesn’t want to use the two very broad peaks at the upper end of the pattern as
1897they don’t contain much information for the magnetic structure. One also should
1898be careful in selecting he lower limit especially for magnetic structure
1899studies as a small peak may be hidden at low angles that can decisively
1900determine a magnetic structure (there is none here but this issue will be
1901apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1902normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1903minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1904item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1905"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1906data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1908mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1909set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1910normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1911minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1912and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1913style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1914mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1915to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1916mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1917<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1919minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1920to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1921and the red upper limit is just below that last two broad peaks. You may also
1922drag the limit lines to the desired location or place them by a left mouse
1923click on a data point for the lower limit or a right click on a data point for
1924the upper limit. The plot should look like</p>
1925
1926<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1927 id="Picture_x0020_5" o:spid="_x0000_i1097" type="#_x0000_t75" style='width:468pt;
1928 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1929 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1930</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1931src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1932
1933<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1934
1935<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1936text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1937style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1938style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1939the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1940mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1941minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1942information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1943option is set to read Crystallographic Information Files (CIF). Other submenu
1944items will read phase information in other formats.<span
1945style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1946Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1947normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1948minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1949mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1950style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1951menu entry to open this page and downloaded the exercise files (recommended),
1952then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1953style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1954mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1955minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1956normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1957minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1958mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1959Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1960location where the files have been downloaded. (It is also possible to download
1961them manually from <a
1962href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1963In this case you will need to navigate to the download location manually.)</span></p>
1964
1965<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1966auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1969the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1970mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1971minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1973minor-latin'> data</span> file in the first dialog and press <b
1974style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1975mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1976minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1977class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1978"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1979minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1982minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1985minor-latin'>Yes</span></b></span> button to proceed. You will get the
1986opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1987normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1988minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1989to continue.</p>
1990
1991<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1992auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1993style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1994style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1995is the histogram selection window; this connects the phase to the data so it
1996can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1997
1998<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1999auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
2000 o:spid="_x0000_i1096" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
2001 visibility:visible;mso-wrap-style:square'>
2002 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
2003</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2004src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2005
2006<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2007the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2010and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2011mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2012minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2013<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2014 o:spid="_x0000_i1095" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2015 visibility:visible;mso-wrap-style:square'>
2016 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2017</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2018src="SimpleMagnetic_files/image084.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2019
2020<h3>Step 4. Check powder pattern indexing</h3>
2021
2022<p class=MsoNormal>Here the objective is to determine how the reflection
2023positions generated from the chemical (“nuclear”) crystal structure lattice
2024match up with the peaks observed for this antiferromagnet. </p>
2025
2026<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2027text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2028style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2029style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2030<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2032minor-latin'>Unit Cells List</span></b> from the tree entries under the
2033histogram (begins with PWDR); the Indexing controls will be shown<br>
2034<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2035 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2036 visibility:visible;mso-wrap-style:square'>
2037 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2038</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2039src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2040
2041<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2042auto'>This can be use lattice parameters &amp; space groups to generate
2043expected reflection positions to check against the peaks in the powder pattern.
2044</p>
2045
2046<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2047auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2048style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2049style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2050could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2051&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2052lattice directly. Do <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'>Cell
2055Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2056appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2057style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2058mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2059This was taken from the Phases present in this project; there could be more
2060than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2061normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2062minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2063menu item allows you to get lattice information from any one of the other phase
2064containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2065style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2066mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2067and the Indexing controls will be change<br>
2068<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2069 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2070 visibility:visible;mso-wrap-style:square'>
2071 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2072</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2073src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2074showing the lattice constants for LaMnO3 you had obtained from the <span
2075class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2076class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2077the space group for LaMnO3 (P n m a).</p>
2078
2079<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2080auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2081style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2082style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2083the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2084mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2085minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2086after a short pause (while reflections are generated), the plot will show the
2087calculated reflection line positions.<br>
2088<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2089 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2090 visibility:visible;mso-wrap-style:square'>
2091 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2092</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2093src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2094
2095<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2096auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2097lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2098that may be space group extinct and/or magnetically extinct. BN: a reflection that
2099is space group extinct could still be allowed for magnetic scattering.</p>
2100
2101<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2102auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2103style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2104style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2105in on the lowest part of the pattern to see details of the indexing<br>
2106<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2107 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2108 visibility:visible;mso-wrap-style:square'>
2109 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2110</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2111src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2112
2113<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2114auto'>Note that every observed peak is indexed (unfortunately the peak at
2115~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2116calculated lines that straddle it).</p>
2117
2118<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2119auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2120style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2121style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2122the space group to <b style='mso-bidi-font-weight:normal'><span
2123style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2124mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2125(near the bottom of the pull down); the indexing will immediately change<br>
2126<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2127 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2128 visibility:visible;mso-wrap-style:square'>
2129 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2130</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2131src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2132Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2133indexed; this is likely to be a magnetic only peak as expected from an
2134antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2135style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2136mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2137minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2138and put the cursor on these two in turn; a popup box will tell you they are the
2139(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2140the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2141magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2142but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2143don’t know yet if they are magnetically allowed, but are zero because of the
2144magnetic moment direction.</p>
2145
2146<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2147auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2148style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2149style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2150the space group to <b style='mso-bidi-font-weight:normal'><span
2151style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2152mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2153the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2154normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2155minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2156the tab will be changed showing some more options</p>
2157
2158<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2159auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2160 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2161 visibility:visible;mso-wrap-style:square'>
2162 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2163</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2164src="SimpleMagnetic_files/image090.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2165
2166<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2167auto'><span class=GramE>and</span> the powder indexing lines will also change
2168showing every line to be indexed for the magnetic space group “P n m a”.
2169However there are other spin selections (8 in all!) that might be possible. We
2170have to introduce some “time reversal” operations (or “spin flips”). These are
2171given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2172style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2173mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2174or “<b style='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>” for mx, my &amp; <span class=SpellE>mz</span>
2177(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2178style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2180minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2181style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2182mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2183for each; each time the plot will show the allowed reflections. Unfortunately
2184this is not very definitive for selecting the magnetic space group; 4 choices
2185will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2186class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2187class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2188class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2189to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2190reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2191choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2192If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2193style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2194mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2195style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2196mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2197minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2198appear showing the magnetic symmetry operators with spin inversion ones in red.
2199For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2200operators are</p>
2201
2202<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2203auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2204 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2205 visibility:visible;mso-wrap-style:square'>
2206 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2207</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2208src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2209
2210<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2211auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2212(e.g. brb) are</p>
2213
2214<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2215auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2216 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2217 visibility:visible;mso-wrap-style:square'>
2218 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2219</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2220src="SimpleMagnetic_files/image092.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2221
2222<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2223is worthwhile noticing that the inversion operator (-1) is red in the latter but
2224not in the former since an atom at an inversion center cannot have a magnetic
2225moment if there is also spin inversion. More about this later. Press <b
2226style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2227mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2228minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2229choice we have to examine what happens to the atoms for each choice. In some
2230cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2231a magnetic moment so it must be rejected. We will try this in the next step. </p>
2232
2233<h3>Step 5. Make the magnetic phase</h3>
2234
2235<p class=MsoNormal>In the previous step we did not have to resort to any
2236doubling of a cell axis to explain the suite of magnetic reflections, so the
2237propagation vector is zero (in case anyone asks!). To make the magnetic cell
2238from the chemical cell we will use the transform tool that is in GSAS-II in the
2239General tab for the chemical structure. That tab is</p>
2240
2241<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2242 id="Picture_x0020_16" o:spid="_x0000_i1086" type="#_x0000_t75" style='width:468pt;
2243 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2244 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2245</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2246src="SimpleMagnetic_files/image093.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2247
2248<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2249style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2250mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2251menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2252"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2253minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2254dialog box will appear with stuff needed to effect a cell transformation.</p>
2255
2256<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2257 id="Picture_x0020_76" o:spid="_x0000_i1085" type="#_x0000_t75" style='width:3in;
2258 height:248.25pt;visibility:visible;mso-wrap-style:square'>
2259 <v:imagedata src="SimpleMagnetic_files/image094.png" o:title=""/>
2260</v:shape><![endif]--><![if !vml]><img border=0 width=288 height=331
2261src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2262
2263<p class=MsoNormal>The order of operations for the transformation is given at
2264the top of the window; the U vector permits applying an origin shift to the
2265atom coordinates before the transformation and the V vector is for an origin shift
2266after the transformation. The lattice parameters are transformed by changing
2267the metric tensor via</p>
2268
2269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2270
2271<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2272
2273<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2274
2275<p class=MsoNormal>The atoms positions are transformed via</p>
2276
2277<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2278
2279<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2280
2281<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2282
2283<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2284transformation matrix. The anisotropic thermal parameters are transformed via</p>
2285
2286<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2287
2288<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2289class=GramE>(</span>M)</p>
2290
2291<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2292
2293<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2294transformations for e.g. swapping axes. In this case we are not transforming
2295the unit cell so the matrix is just the unit matrix (ones on diagonal) and we are
2296not shifting the origin so U &amp; V are zeros. We do want the new phase to be
2297magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2298style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2299mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2300phase magnetic</span></b> button; the dialog will be redrawn</p>
2301
2302<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2303 id="Picture_x0020_77" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:215.25pt;
2304 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2305 <v:imagedata src="SimpleMagnetic_files/image096.png" o:title=""/>
2306</v:shape><![endif]--><![if !vml]><img border=0 width=287 height=351
2307src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2308
2309<p class=MsoNormal>This allows one to select possible magnetic lattice
2310centering operations as given by the BNS nomenclature. This can be needed if
2311one had discovered a requirement of doubling a cell axis in the previous step
2312(e.g. a nonzero propagation vector). This is not required in this case and we
2313are using the space group (<span class=SpellE>Pnma</span>) for the magnetic
2314cell. Leave the box at the bottom about constraints checked as we want them to
2315tie the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2316style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2317mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2318minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2319
2320<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2321 id="_x0000_i1083" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2322 visibility:visible;mso-wrap-style:square'>
2323 <v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2324</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2325src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1083"><![endif]></span></p>
2326
2327<p class=MsoNormal>This allows one to reject certain atoms that are known to
2328not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2329style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2330mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2331to continue. A new phase will be created and the General tab for it will be
2332shown.</p>
2333
2334<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2335 id="Picture_x0020_24" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:468pt;
2336 height:270pt;visibility:visible;mso-wrap-style:square'>
2337 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2338</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2339src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2340
2341<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2342type is magnetic and there are magnetic spin operator selections part way down
2343the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2344changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2345To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2346normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2347minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2348from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2349
2350<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2351 id="Picture_x0020_31" o:spid="_x0000_i1081" type="#_x0000_t75" style='width:387.75pt;
2352 height:264.75pt;visibility:visible;mso-wrap-style:square'>
2353 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2354</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2355src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2356
2357<p class=MsoNormal>This shows all the possible required constraints between the
2358chemical structure and the magnetic one. The first eight are for the <span
2359class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2360probably necessary for this analysis but the others will do no harm. The last
2361three tie the lattices together. Select the <span class=SpellE><b
2362style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2364minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2365style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2366mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2367tab</p>
2368
2369<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2370 id="Picture_x0020_32" o:spid="_x0000_i1080" type="#_x0000_t75" style='width:386.25pt;
2371 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2372 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2373</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2374src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2375
2376<p class=MsoNormal>This gives the constraints between the two phases for scale
2377factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2378terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2379was modeled that way. If you want to use one of the more complex sample
2380broadening models, you will have to revisit this tab and put in the appropriate
2381entries to tie those parameters together.</p>
2382
2383<h3>Step 6. Select spin configuration</h3>
2384
2385<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2386consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2387class=SpellE>Pnm’a</span> (there was also the possibility of <span
2388class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2389to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2390class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2391style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2392mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2393for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2394style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2395mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2396the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2397normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2398minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2399tab; it will show</p>
2400
2401<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2402 id="Picture_x0020_23" o:spid="_x0000_i1079" type="#_x0000_t75" style='width:468pt;
2403 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2404 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2405</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2406src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2407
2408<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2409class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2410indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2411atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2412is marked as -1’ indicating an inversion center with spin inversion; this
2413precludes a magnetic moment. So we need to try the other choice, <span
2414class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2415style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2416mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2417tab and change the <b style='mso-bidi-font-weight:normal'><span
2418style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2419mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2420<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2421mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2422minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2423normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2424minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2425spin operators to “<b style='mso-bidi-font-weight:normal'><span
2426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2427mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2428“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2429mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2430minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2431style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2432mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2433respectively. The tab will refresh at each change. When done it should look
2434like</p>
2435
2436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2437 id="_x0000_i1078" type="#_x0000_t75" style='width:468pt;height:231pt;
2438 visibility:visible;mso-wrap-style:square'>
2439 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2440</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2441src="SimpleMagnetic_files/image102.png" v:shapes="_x0000_i1078"><![endif]></span></p>
2442
2443<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2444The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2445mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2446minor-latin'>Atoms</span></b> tab now shows</p>
2447
2448<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2449 id="Picture_x0020_25" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2450 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2451 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2452</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2453src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2454
2455<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2456moment components, because the site symmetry is -1 which allows a magnetic
2457moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2458moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2459and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2460because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2461normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2462minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2463spins?</span></b> button to show the operators), leaving only <span
2464class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2465Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2466the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2467we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2468save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2469style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2470mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2471
2472<h3>Step 7. Solving the magnetic structure</h3>
2473
2474<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2475style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2476mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2477style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2478</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2479
2480<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2481consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2482but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2483My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2484(the 010) is magnetic and strong, it is likely that the value of <span
2485class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2486making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2487style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2488mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2489item from the GSAS-II tree; it will show the constraints generated when the
2490magnetic phase was made</p>
2491
2492<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2493 id="Picture_x0020_26" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:315.75pt;
2494 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2495 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2496</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2497src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2498
2499<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2500style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2501mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2502class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2503style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2504mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2505minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2506
2507<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2508 id="Picture_x0020_34" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:333pt;
2509 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2510 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2511</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2512src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2513
2514<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2515normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2516minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2517class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2518normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2519minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2520The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2521for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2522
2523<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2524 id="Picture_x0020_35" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:312pt;
2525 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2526 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2527</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2528src="SimpleMagnetic_files/image108.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2529
2530<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2531normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2532minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2533<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2534normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2535minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2536tab; you should see</p>
2537
2538<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2539 id="Picture_x0020_37" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:366.75pt;
2540 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2541 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2542</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2543src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2544
2545<p class=MsoNormal>The least squares will not begin a refinement of <span
2546class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2547since either +/- values are equally possible; the result will be a singularity.
2548So these values must be offset so set them to <b style='mso-bidi-font-weight:
2549normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2550minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2551each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2552style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2553mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2554Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2555mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2556minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2557to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2558
2559<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2560 id="_x0000_i1072" type="#_x0000_t75" style='width:463.5pt;height:425.25pt;
2561 visibility:visible;mso-wrap-style:square'>
2562 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2563</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2564src="SimpleMagnetic_files/image113.png" v:shapes="_x0000_i1072"><![endif]></span></p>
2565
2566<p class=MsoNormal>There does not appear to be any calculated magnetic
2567intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2568shows that some intensity was obtained, but clearly not enough.</p>
2569
2570<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2571 id="_x0000_i1071" type="#_x0000_t75" style='width:463.5pt;height:425.25pt;
2572 visibility:visible;mso-wrap-style:square'>
2573 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2574</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2575src="SimpleMagnetic_files/image115.png" v:shapes="_x0000_i1071"><![endif]></span></p>
2576
2577<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2578squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2579to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2580mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2581minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2582style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2583mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2584The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2585the low angle portion will show a much better fit.</p>
2586
2587<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2588 id="Picture_x0020_40" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2589 height:426pt;visibility:visible;mso-wrap-style:square'>
2590 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2591</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2592src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2593
2594<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2595refinement still needs to be done, we’ll do that in the next step after we test
2596the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2597style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2598mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2599minor-latin'>LaMnO3 try1</span></b>).</p>
2600
2601<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2602style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2603mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2604style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2605</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2606
2607<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2608style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2609mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2610file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2611normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2612minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2613<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2614General tab will be shown</p>
2615
2616<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2617 id="Picture_x0020_33" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:465.75pt;
2618 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2619 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2620</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2621src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2622
2623<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2624normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2625minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2626for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2627normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2628minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2629tab</p>
2630
2631<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2632 id="Picture_x0020_18" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:464.25pt;
2633 height:93pt;visibility:visible;mso-wrap-style:square'>
2634 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2635</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2636src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2637
2638<p class=MsoNormal>Again, one can make the same argument that since the 010
2639reflection is large then <span class=GramE>My</span> should be zero. Set <span
2640class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2641"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2642minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2643class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2644"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2645minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2646then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2647"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2648minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2649hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2651minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2652style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2653mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2654minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2655style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2656mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2657from the main menu to do a Rietveld refinement. It converges to <span
2658class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2659model at the same step. The low angle portion of the powder pattern shows</p>
2660
2661<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2662 id="Picture_x0020_19" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:464.25pt;
2663 height:426pt;visibility:visible;mso-wrap-style:square'>
2664 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2665</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2666src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2667
2668<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2669but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2670&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2671refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2672normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2673minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2674and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2675"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2676minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2677residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2678portion will show a much better fit which is very similar, but slightly poorer
2679than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2680examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2681same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2682need2 instances of GSAS-II running to do this)</p>
2683
2684<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2685 id="Picture_x0020_20" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:459pt;
2686 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2687 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2688</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2689src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2690
2691<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2692 id="Picture_x0020_21" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:457.5pt;
2693 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2694 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2695</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2696src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2697
2698<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
269934.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2700and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2701class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2702is selected as probably correct. NB: neither model produced any intensity for
2703the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2704contaminating phase; we can either ignore it or exclude it in the final
2705refinements.</p>
2706
2707<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2708for LaMnO<sub>3</sub></h3>
2709
2710<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2711style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2712mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2713try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2714model for the magnetic structure, and look at the powder pattern to decide how
2715to proceed to complete the refinement.</p>
2716
2717<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2718 id="Picture_x0020_38" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:454.5pt;
2719 height:396pt;visibility:visible;mso-wrap-style:square'>
2720 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2721</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2722src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2723
2724<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2725parameters and sample position need to be refined. It is important to remember
2726that if a parameter in one phase is varied then the corresponding one in the
2727other phase must also be varied, otherwise GSAS-II will report the error and
2728refuse to attempt the refinement. To set refinement of the lattice parameters,
2729bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2730"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2731minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2732phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2734mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2735cell</span></b> box for the lattice parameters. Then select <b
2736style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2738minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2739
2740<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2741 id="Picture_x0020_39" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:359.25pt;
2742 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2743 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2744</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2745src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2746
2747<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2748style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2749Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2750"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2751minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2752style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2754minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2755the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2756"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2757minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2758style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2759mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2760minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2761Also, it would appear that the instrument parameters do not adequately describe
2762the anisotropic broadening of the lowest angle reflection so we will need to
2763include that. Select <b style='mso-bidi-font-weight:normal'><span
2764style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2765mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2766Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2767normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2768minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2769Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2770style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2771mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2772until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2773change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2774~6.6% with a nice clean plot</p>
2775
2776<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2777 id="Picture_x0020_41" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:465pt;
2778 height:404.25pt;visibility:visible;mso-wrap-style:square'>
2779 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2780</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2781src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2782
2783<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2784parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2785"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2786minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2787style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2788mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2789minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2790
2791<p class=MsoNormal>Phase, double click the refine column heading and select <b
2792style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2794minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2795style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2796mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2797This will add these parameters as allowed by symmetry to the refinement. Now go
2798to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2799mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2800minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
2801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2802mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2803class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
2804Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2805mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2806minor-latin'>U</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2808mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
2809the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
2810tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
2811Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2812"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2813minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
2814style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2815mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2816minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2817style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2819minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2820style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2821mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2822until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2823a plot that is hardly different from the previous one. If you press the ‘<b
2824style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2825mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2826minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2827the weighted difference curve below the plot</p>
2828
2829<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2830 id="_x0000_i1061" type="#_x0000_t75" style='width:461.25pt;height:395.25pt;
2831 visibility:visible;mso-wrap-style:square'>
2832 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2833</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2834src="SimpleMagnetic_files/image133.png" v:shapes="_x0000_i1061"><![endif]></span></p>
2835
2836<p class=MsoNormal>This curve shows a couple of peaks which are from some
2837contaminating phase, but otherwise the fluctuations are mostly within 2<span
2838style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2839moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2840style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2842minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2843zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2844"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2845minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2846<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2847mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2848minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2851minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2852refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2853was a valid assumption.</p>
2854
2855<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2856
2857<p class=MsoNormal>To draw the magnetic structure select the <b
2858style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2860minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2861have a single line matching that of the Atoms table with a few extra columns.</p>
2862
2863<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2864 id="_x0000_i1060" type="#_x0000_t75" style='width:461.25pt;height:96.75pt;
2865 visibility:visible;mso-wrap-style:square'>
2866 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2867</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2868src="SimpleMagnetic_files/image135.png" v:shapes="_x0000_i1060"><![endif]></span></p>
2869
2870<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2871
2872<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2873atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2874style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2875mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2876style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2877mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2878minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2879entries</p>
2880
2881<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2882 id="Picture_x0020_44" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:462pt;
2883 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2884 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2885</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2886src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2887
2888<p class=MsoNormal>The plot will show the unit cell contents of <span
2889class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2890in layers along the b-axis with the <span class=GramE>moments</span>
2891antiparallel from one layer to the next. Some are red indicating that a spin
2892inversion operation was applied for that atom moment.</p>
2893
2894<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2895 id="Picture_x0020_45" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:457.5pt;
2896 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2897 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2898</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2899src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2900
2901<p class=MsoNormal>This completes this tutorial; you can save the project if
2902you wish &amp; close GSAS-II.</p>
2903
2904<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2905
2906<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2907profoundly changed by addition of Ca in place of some of the La; in this case
2908ferromagnetic ordering apparently was obtained. This tutorial will investigate that
2909from neutron powder data collected at 50K on the same instrument as the first
2910exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data). Start
2911GSAS-II if you have not done so already.</p>
2912
2913<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2914
2915<h3>Step 1: Read in the data file</h3>
2916
2917<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2918text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2919style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2920style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2921the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2922mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2923minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2924to read the data file into the current GSAS-II project. This read option is set
2925to read any of the powder data formats defined for GSAS (angles in <span
2926class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2927the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2928style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2929mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2930format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2931style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2932mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2933format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2934style='mso-spacerun:yes'>  </span>In those cases, you would change the file
2935directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2936"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2937minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2938class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2939"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2940minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2941(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2942Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2943minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2945mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2946minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2947Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2948downloaded the exercise files (recommended), then the </span><span
2949class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2950"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2951Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2952style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2953mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2954minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2955style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2956entry will bring you to the location where the files have been downloaded. (It
2957is also possible to download them manually from <a
2958href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
2959In this case you will need to navigate to the download location manually.)<br>
2960For this tutorial you should see the data file in the file browser, but if
2961extensions on data files are not the expected ones, you may need to change the
2962file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2963the desired file.</span></p>
2964
2965<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2966auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2969the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2970mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2971minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2973minor-latin'> data</span> file in the first dialog and press <b
2974style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2975mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2976minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2977class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2978"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2979minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2982minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2985minor-latin'>Yes</span></b></span> button to proceed.</p>
2986
2987<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2988text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2989style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2990style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2991this data file does not define an instrument parameter file, a file dialog will
2992appear for you to select the correct instrument parameter file. Select <b
2993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2995minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2996the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2997style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2998mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2999class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
3000style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3001mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3002minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3003
3004<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3005 id="Picture_x0020_27" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:195.75pt;
3006 height:207pt;visibility:visible;mso-wrap-style:square'>
3007 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3008</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3009src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3010
3011<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3012plot window will show the powder pattern</p>
3013
3014<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3015 id="Picture_x0020_28" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:447pt;
3016 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3017 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3018</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3019src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3020
3021<h3>Step 2: Select Limits </h3>
3022
3023<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3024data than we need, so it is helpful to cut down the range. Click on the <b
3025style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3027minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3028style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3029mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3030style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3032minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3035minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3036normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3037minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3038to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3039mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3040and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3041mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3042minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3043moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3044peak and the red upper limit is just below that last broad hump. You may also
3045drag the limit lines to the desired location or place them by a left mouse
3046click on a data point for the lower limit or a right click on a data point for
3047the upper limit.</p>
3048
3049<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3050 id="Picture_x0020_29" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:468pt;
3051 height:426pt;visibility:visible;mso-wrap-style:square'>
3052 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3053</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3054src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3055
3056<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3057La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3058
3059<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3060text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3061style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3062style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3063the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3064mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3065minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3066information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3067option is set to read Crystallographic Information Files (CIF). Other submenu
3068items will read phase information in other formats.<span
3069style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3070Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3071normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3072minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3073mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3074style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3075menu entry to open this page and downloaded the exercise files (recommended),
3076then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3077style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3078mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3079minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3080normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3081minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3082mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3083Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3084location where the files have been downloaded. (It is also possible to download
3085them manually from <a
3086href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3087In this case you will need to navigate to the download location manually.)</span></p>
3088
3089<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3090text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3091style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3092style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3093the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3094mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3095minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3096mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3097minor-latin'> data</span> file in the first dialog and press <b
3098style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3099mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3100minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3101class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3102"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3103minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3104style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3105mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3106minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3107style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3108mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3109minor-latin'>Yes</span></b></span> button to proceed. You will get the
3110opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3111normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3112minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3113to continue.</p>
3114
3115<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3116window; this connects the phase to the data so it can be used in subsequent</p>
3117
3118<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3119 id="Picture_x0020_46" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:210pt;
3120 height:168pt;visibility:visible;mso-wrap-style:square'>
3121 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3122</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3123src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3124
3125<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3126style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3127mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3128minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3129style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3130mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3131The General tab for the phase is shown next<br>
3132<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3133 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3134 visibility:visible;mso-wrap-style:square'>
3135 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3136</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3137src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3138
3139<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3140the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3141is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3142this case just as well as the standard setting so we can proceed without any
3143concern.</p>
3144
3145<h3>Step 4. Check powder pattern indexing</h3>
3146
3147<p class=MsoNormal>Here the objective is to determine how the reflection
3148positions generated from the chemical (“nuclear”) crystal structure lattice
3149match up with the peaks observed for this antiferromagnet. </p>
3150
3151<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3152style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3153mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3154List</span></b> from the tree entries under the histogram (begins with PWDR);
3155the Indexing controls will be shown<br>
3156<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3157 o:spid="_x0000_i1052" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3158 visibility:visible;mso-wrap-style:square'>
3159 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3160</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3161src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3162
3163<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3164can be use lattice parameters &amp; space groups to generate expected
3165reflection positions to check against the peaks in the powder pattern. Do <b
3166style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3167mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3168minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3169selection box will appear with only one choice. This was taken from the Phases
3170present in this project; there could be more than one depending on what you
3171loaded/created earlier. The <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'>Import</span></b>
3174menu item allows you to get lattice information from any one of the other phase
3175containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3177mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3178and the Indexing controls will be change</p>
3179
3180<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3181style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3182 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3183 visibility:visible;mso-wrap-style:square'>
3184 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3185</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3186src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3187style='mso-special-character:line-break'>
3188<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3189<![endif]></p>
3190
3191<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3192LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span> file.
3193Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3194lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3195(P b n m).</p>
3196
3197<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3198the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3200minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3201after a short pause (while reflections are generated), the plot will show the
3202calculated reflection line positions. Zoom in on the lowest part of the pattern
3203to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3204 id="Picture_x0020_50" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:465.75pt;
3205 height:327pt;visibility:visible;mso-wrap-style:square'>
3206 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3207</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3208src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3209
3210<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3211that almost every observed peak is indexed; even the two weak peaks that are on
3212either side of the 1<sup>st</sup> strong peak. More about those later. There is
3213also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
321467.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3215them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing will
3216change.</p>
3217
3218<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3219 id="Picture_x0020_51" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:468.75pt;
3220 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3221 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3222</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3223src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3224Then check the box <b style='mso-bidi-font-weight:normal'><span
3225style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3226mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3227class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3228the tab will be changed showing some more options</p>
3229
3230<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3231style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3232 o:spid="_x0000_i1048" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3233 visibility:visible;mso-wrap-style:square'>
3234 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3235</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3236src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3237
3238<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3239the sample is ferromagnetic, all the magnetic scattering could be expected to
3240coincide with the scattering from the chemical cell. There are no extra
3241reflections; making it difficult to discern which spin configuration is
3242appropriate without knowing the scattering from the chemical cell. Changing the
3243spins will cause the lowest index lines to be extinct (as antiferromagnetic
3244selections are made); these can be seen by moving the lower limit to below
324510°2&#920;. The problem is that they may have no intensity because of the
3246moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32470, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3248allowed by the magnetic symmetry. Thus, we will have to defer this testing
3249until after we have a computed pattern from the chemical cell and can compute
3250some trial patterns from the magnetic cell.</p>
3251
3252<h3>Step 5. Make the magnetic phase</h3>
3253
3254<p class=MsoNormal>In the previous step we did not have to resort to any
3255doubling of a cell axis to explain the suite of magnetic reflections, so the
3256propagation vector is zero (in case anyone asks!). To make the magnetic cell
3257from the chemical cell we will use the transform tool that is in GSAS-II in the
3258General tab for the chemical structure. That tab is</p>
3259
3260<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3261style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3262 o:spid="_x0000_i1047" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3263 visibility:visible;mso-wrap-style:square'>
3264 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3265</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3266src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3267
3268<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3269style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3270mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3271menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3272"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3273minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3274dialog box will appear with stuff needed to effect a cell transformation.</p>
3275
3276<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3277style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1"
3278 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:207.75pt;height:238.5pt;
3279 visibility:visible;mso-wrap-style:square'>
3280 <v:imagedata src="SimpleMagnetic_files/image175.png" o:title=""/>
3281</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=318
3282src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
3283
3284<p class=MsoNormal>The order of operations for the transformation is given at
3285the top of the window; this was described in the 1<sup>st</sup> part of this
3286tutorial. We do want the new phase to be magnetic so press the <b
3287style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3289minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3290redrawn</p>
3291
3292<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3293style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
3294 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:206.25pt;height:252pt;
3295 visibility:visible;mso-wrap-style:square'>
3296 <v:imagedata src="SimpleMagnetic_files/image179.png" o:title=""/>
3297</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=336
3298src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
3299
3300<p class=MsoNormal>This allows one to select possible magnetic lattice
3301centering operations as given by the BNS nomenclature. This can be needed if
3302one had discovered a requirement of doubling a cell axis in the previous step
3303(e.g. a nonzero propagation vector). This is not required in this case and we
3304are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3305the magnetic cell that is used for the chemical cell. Leave the box at the
3306bottom about constraints checked as we want them to tie the two phases together.<span
3307style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:normal'><span
3308style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3309mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3310to continue; a new popup will appear</p>
3311
3312<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3313style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3314 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3315 visibility:visible;mso-wrap-style:square'>
3316 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3317</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3318src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3319
3320<p class=MsoNormal>This allows one to reject certain atoms that are known to
3321not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3322style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3323mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3324to continue. A new phase will be created and the General tab for it will be
3325shown.</p>
3326
3327<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3328style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3329 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3330 visibility:visible;mso-wrap-style:square'>
3331 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3332</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3333src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3334
3335<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3336type is magnetic and there are magnetic spin operator selections part way down
3337the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3338g factor can be changed if needed and the phase only contains the <span
3339class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3340built linking the two phases together. Look at Constraints if you wish to see
3341them.</p>
3342
3343<h3>Step 6. Select spin configuration</h3>
3344
3345<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3346the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3348minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3349are shown</p>
3350
3351<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3352style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3353 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3354 visibility:visible;mso-wrap-style:square'>
3355 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3356</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3357src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3358
3359<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3360that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are shown
3361with 0.0 for each and the site symmetry is “-1”; an inversion with no spin flip
3362allows the site to have a magnetic moment. So the all “black” configuration is
3363possible on the basis of the <span class=SpellE>Mn</span> site symmetry. If you
3364make one of the spin operators “<b style='mso-bidi-font-weight:normal'><span
3365style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3366mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3367(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3369minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3370style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3371mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3372class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3373the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3374that the inversion operation (#5) also has a spin inversion. This spin
3375arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3376it must be rejected.</p>
3377
3378<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3379style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3380 id="Picture_x0020_60" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:240pt;
3381 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3382 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3383</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3384src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3385
3386<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3387<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3388mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3389minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3390&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3391nonzero value.</p>
3392
3393<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3394style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3395 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3396 visibility:visible;mso-wrap-style:square'>
3397 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3398</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3399src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3400
3401<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3402you try other spin configurations this way, you will quickly see that an odd
3403number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3404centers with spin flips and all must be rejected on that basis leaving only
3405configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3406“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3407class=SpellE>brr</span>”) for which the inversion center does not have a spin
3408flip and thus can carry a magnetic moment. We will have to test each in turn,
3409moreover the moment direction also needs to be established (e.g. values of <span
3410class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3411
3412<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3413
3414<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3415of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3416and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3417behavior if any are started at zero. So we must begin any test refinement with
3418nonzero moment components. We may discover later that some moment component is
3419nearly zero; it can then be set to zero and a hold placed on that value to
3420avoid the singularity. We will need to test each spin configuration in turn
3421&amp; then compare them to find the best one. To proceed select the <span
3422class=SpellE>the</span> magnetic phase and set the spins to “<span
3423class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3424"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3425minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3426style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3427mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3428minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3429normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3430minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3431tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3432"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3433minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3434class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3435"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3436minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3437style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3438mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3439minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3440normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3441minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3442this provides a suitable starting point. The default refinement is just scale
3443factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3444style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3445mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3446It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3447will look like</p>
3448
3449<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3450style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3451 o:spid="_x0000_i1039" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3452 visibility:visible;mso-wrap-style:square'>
3453 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3454</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3455src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3456
3457<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3458there is intensity mismatches at low angles because the magnetic structure is
3459incorrect, but there is also misfits due to peak position errors. We can refine
3460lattice parameters and sample position to address this. Select each phase in
3461turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3462"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3463minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3464<b style='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'>General</span></b> tab for each; the constraints connecting them
3467were built earlier by the Transform operation in GSAS-II. Next select <b
3468style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3470minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3471normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3472minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3473entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3474"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3475minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3476and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3477mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3478minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3479refinement; change <b style='mso-bidi-font-weight:normal'><span
3480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3481mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3482radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3483style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3484mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3485so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3486style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3487mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3488again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3489style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3490mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3491minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3492normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3493minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3494Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3495name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3496mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3497minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3498class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3499refers to the <span class=SpellE>all black</span> configuration which we will
3500test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3501the spin configurations.</p>
3502
3503<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3504style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3505mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3506style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3507</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3508configuration – <span class=SpellE>Pbnm</span></h4>
3509
3510<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3511magnetic moment components to obtain the optimal values for the spin
3512configuration and thus the best fit. Select the magnetic phase and go to the <b
3513style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3514mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3515minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3516and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3517"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3518minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3519dialog. It should look like</p>
3520
3521<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3522 id="Picture_x0020_63" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
3523 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3524 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3525</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3526src="SimpleMagnetic_files/image208.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3527
3528<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3529style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3530mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3531from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3532and still a poor fit for the low angle reflections</p>
3533
3534<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3535 id="Picture_x0020_65" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
3536 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3537 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3538</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3539src="SimpleMagnetic_files/image210.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3540
3541<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3542are</p>
3543
3544<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3545 id="Picture_x0020_66" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:471pt;
3546 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3547 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3548</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3549src="SimpleMagnetic_files/image212.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3550
3551<p class=MsoNormal>So we test the next possibility.</p>
3552
3553<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3554style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3555mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3556style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3557</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3558configuration – <span class=SpellE>Pb’n’m</span></h4>
3559
3560<p class=MsoNormal>Since we want to be able to compare results, start a new
3561GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3562style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3563mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3564project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3565style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3566mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3567as…</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3568style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3569mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3570class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3571then your reference starting structure will be lost!). Then select the magnetic
3572phase and the General tab is displayed. Set the spin configuration to “<b
3573style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3575minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3577mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3578<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3580mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3581Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3582"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3583minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3584style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3585mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3586minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3587style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3588mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3589then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3591minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3592<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3593class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3594to the low angle peaks</p>
3595
3596<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3597 id="Picture_x0020_67" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:472.5pt;
3598 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3599 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3600</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3601src="SimpleMagnetic_files/image214.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3602
3603<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3604style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3605mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3606tab shows a very strong <span class=SpellE>Mz</span> component <span
3607class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3608class=SpellE>Mn</span> with the other two components near zero.</p>
3609
3610<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3611 id="Picture_x0020_68" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:472.5pt;
3612 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3613 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3614</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3615src="SimpleMagnetic_files/image218.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3616
3617<p class=MsoNormal>Let’s test the next one.</p>
3618
3619<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3620style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3621mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3622style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3623</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3624configuration – <span class=SpellE>Pb’nm</span>’</h4>
3625
3626<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3627
3628<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3629style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3630mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3631minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3632normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3633minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3634project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3635the name <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'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3638the magnetic phase and the General tab is displayed. Set the spin configuration
3639to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3641minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3642style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3643mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3644<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3647Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3648"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3649minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3650style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3652minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3653style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3655then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3656mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3657minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3658poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3659model. The plot is very similar</p>
3660
3661<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3662 id="Picture_x0020_69" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:471.75pt;
3663 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3664 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3665</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3666src="SimpleMagnetic_files/image219.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3667
3668<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3669style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3670mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3671display shows a strong <span class=GramE>My</span> moment component with <span
3672class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3673
3674<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3675 id="Picture_x0020_70" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3676 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3677 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3678</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3679src="SimpleMagnetic_files/image220.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3680
3681<p class=MsoNormal>We should now check the last spin configuration.</p>
3682
3683<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3684style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3685mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3686style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3687</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3688configuration – <span class=SpellE>Pbn’m</span>’</h4>
3689
3690<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3691style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3692mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3693minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3694normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3695minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3696project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3697the name <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'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3700the magnetic phase and the General tab is displayed. Set the spin configuration
3701to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3702mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3703minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3704style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3705mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3706<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3709Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3710"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3711minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3712style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3713mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3714minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3715style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3716mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3717then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3718mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3719minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3720the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3721class=SpellE>rbr</span>” one. The plot is very similar</p>
3722
3723<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3724 id="Picture_x0020_71" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:474.75pt;
3725 height:333pt;visibility:visible;mso-wrap-style:square'>
3726 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3727</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3728src="SimpleMagnetic_files/image221.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3729
3730<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3731class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3732small.</p>
3733
3734<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3735 id="Picture_x0020_72" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:477pt;
3736 height:81pt;visibility:visible;mso-wrap-style:square'>
3737 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3738</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3739src="SimpleMagnetic_files/image222.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3740
3741<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3742
3743<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3744not correct, but which one of the other three is difficult to choose at
3745present. Let’s complete the refinement on each one and see where that leads.
3746All that is required is to add the remaining atom parameters (<b
3747style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3748mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3749minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3750style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3751mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3752For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3753and “<span class=SpellE>brr</span>” models go to each phase <b
3754style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3755mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3756minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3757style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3758mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3759minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3760normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3761minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3762for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3763normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3764minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3765terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3766mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3767minor-latin'>6</span></b> for each; that will provide slight improvement as
3768well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3769"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3770minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3771each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3772model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3773model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3774model <span class=SpellE>Rwp</span>=7.591%.</p>
3775
3776<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3777class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3778class=GramE>My</span> component of the magnetic moment is quite close to zero
3779(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3782minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3783style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3784mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3785minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3786Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3787mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3788minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3789for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3790for the “<span class=SpellE>brr</span>” model indicating a slight preference
3791for the latter. A very close look at the peak at 32.7°2&#920; gives some
3792indication of where this small difference in residual comes from (“<span
3793class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3794right).The plots are the square root of intensity and the weighted difference
3795is shown below. </p>
3796
3797<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3798 id="Picture_x0020_73" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:237.75pt;
3799 height:510.75pt;visibility:visible;mso-wrap-style:square'>
3800 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3801</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3802src="SimpleMagnetic_files/image223.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3803 id="Picture_x0020_74" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:239.25pt;
3804 height:510pt;visibility:visible;mso-wrap-style:square'>
3805 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3806</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3807src="SimpleMagnetic_files/image224.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3808
3809<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3810&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3811class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3812contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3813fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3814the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3815as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3816structure looks like</p>
3817
3818<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3819 id="Picture_x0020_75" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:474pt;
3820 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3821 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3822</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3823src="SimpleMagnetic_files/image225.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3824
3825<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3826arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3827=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3828x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3829slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3830put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3831at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3832
3833<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3834
3835<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3836
3837<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3838
3839</div>
3840
3841</body>
3842
3843</html>
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