source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3441

Last change on this file since 3441 was 3441, checked in by vondreele, 3 years ago
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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"
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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-margin-bottom-alt:auto;
785        margin-left:0in;
786        mso-pagination:widow-orphan;
787        mso-outline-level:5;
788        font-size:12.0pt;
789        font-family:"Times New Roman",serif;
790        mso-fareast-font-family:"Times New Roman";
791        mso-fareast-theme-font:minor-fareast;
792        color:#4F4FFF;
793        font-weight:bold;}
794p.MsoTitle, li.MsoTitle, div.MsoTitle
795        {mso-style-noshow:yes;
796        mso-style-priority:10;
797        mso-style-unhide:no;
798        mso-style-qformat:yes;
799        mso-style-link:"Title Char";
800        mso-style-next:Normal;
801        margin-top:0in;
802        margin-right:0in;
803        margin-bottom:15.0pt;
804        margin-left:0in;
805        mso-add-space:auto;
806        mso-pagination:widow-orphan;
807        border:none;
808        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
809        mso-border-bottom-themecolor:accent1;
810        padding:0in;
811        mso-padding-alt:0in 0in 4.0pt 0in;
812        font-size:26.0pt;
813        font-family:"Calibri Light",sans-serif;
814        mso-ascii-font-family:"Calibri Light";
815        mso-ascii-theme-font:major-latin;
816        mso-fareast-font-family:"Times New Roman";
817        mso-fareast-theme-font:major-fareast;
818        mso-hansi-font-family:"Calibri Light";
819        mso-hansi-theme-font:major-latin;
820        mso-bidi-font-family:"Times New Roman";
821        mso-bidi-theme-font:major-bidi;
822        color:#323E4F;
823        mso-themecolor:text2;
824        mso-themeshade:191;
825        letter-spacing:.25pt;
826        mso-font-kerning:14.0pt;}
827p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
828        {mso-style-noshow:yes;
829        mso-style-priority:10;
830        mso-style-unhide:no;
831        mso-style-qformat:yes;
832        mso-style-link:"Title Char";
833        mso-style-next:Normal;
834        mso-style-type:export-only;
835        margin:0in;
836        margin-bottom:.0001pt;
837        mso-add-space:auto;
838        mso-pagination:widow-orphan;
839        border:none;
840        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
841        mso-border-bottom-themecolor:accent1;
842        padding:0in;
843        mso-padding-alt:0in 0in 4.0pt 0in;
844        font-size:26.0pt;
845        font-family:"Calibri Light",sans-serif;
846        mso-ascii-font-family:"Calibri Light";
847        mso-ascii-theme-font:major-latin;
848        mso-fareast-font-family:"Times New Roman";
849        mso-fareast-theme-font:major-fareast;
850        mso-hansi-font-family:"Calibri Light";
851        mso-hansi-theme-font:major-latin;
852        mso-bidi-font-family:"Times New Roman";
853        mso-bidi-theme-font:major-bidi;
854        color:#323E4F;
855        mso-themecolor:text2;
856        mso-themeshade:191;
857        letter-spacing:.25pt;
858        mso-font-kerning:14.0pt;}
859p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
860        {mso-style-noshow:yes;
861        mso-style-priority:10;
862        mso-style-unhide:no;
863        mso-style-qformat:yes;
864        mso-style-link:"Title Char";
865        mso-style-next:Normal;
866        mso-style-type:export-only;
867        margin:0in;
868        margin-bottom:.0001pt;
869        mso-add-space:auto;
870        mso-pagination:widow-orphan;
871        border:none;
872        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
873        mso-border-bottom-themecolor:accent1;
874        padding:0in;
875        mso-padding-alt:0in 0in 4.0pt 0in;
876        font-size:26.0pt;
877        font-family:"Calibri Light",sans-serif;
878        mso-ascii-font-family:"Calibri Light";
879        mso-ascii-theme-font:major-latin;
880        mso-fareast-font-family:"Times New Roman";
881        mso-fareast-theme-font:major-fareast;
882        mso-hansi-font-family:"Calibri Light";
883        mso-hansi-theme-font:major-latin;
884        mso-bidi-font-family:"Times New Roman";
885        mso-bidi-theme-font:major-bidi;
886        color:#323E4F;
887        mso-themecolor:text2;
888        mso-themeshade:191;
889        letter-spacing:.25pt;
890        mso-font-kerning:14.0pt;}
891p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
892        {mso-style-noshow:yes;
893        mso-style-priority:10;
894        mso-style-unhide:no;
895        mso-style-qformat:yes;
896        mso-style-link:"Title Char";
897        mso-style-next:Normal;
898        mso-style-type:export-only;
899        margin-top:0in;
900        margin-right:0in;
901        margin-bottom:15.0pt;
902        margin-left:0in;
903        mso-add-space:auto;
904        mso-pagination:widow-orphan;
905        border:none;
906        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
907        mso-border-bottom-themecolor:accent1;
908        padding:0in;
909        mso-padding-alt:0in 0in 4.0pt 0in;
910        font-size:26.0pt;
911        font-family:"Calibri Light",sans-serif;
912        mso-ascii-font-family:"Calibri Light";
913        mso-ascii-theme-font:major-latin;
914        mso-fareast-font-family:"Times New Roman";
915        mso-fareast-theme-font:major-fareast;
916        mso-hansi-font-family:"Calibri Light";
917        mso-hansi-theme-font:major-latin;
918        mso-bidi-font-family:"Times New Roman";
919        mso-bidi-theme-font:major-bidi;
920        color:#323E4F;
921        mso-themecolor:text2;
922        mso-themeshade:191;
923        letter-spacing:.25pt;
924        mso-font-kerning:14.0pt;}
925a:link, span.MsoHyperlink
926        {mso-style-noshow:yes;
927        mso-style-priority:99;
928        color:blue;
929        text-decoration:underline;
930        text-underline:single;}
931a:visited, span.MsoHyperlinkFollowed
932        {mso-style-noshow:yes;
933        mso-style-priority:99;
934        color:purple;
935        text-decoration:underline;
936        text-underline:single;}
937p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
938        {mso-style-noshow:yes;
939        mso-style-priority:99;
940        mso-style-link:"Document Map Char";
941        margin:0in;
942        margin-bottom:.0001pt;
943        mso-pagination:widow-orphan;
944        font-size:8.0pt;
945        font-family:"Tahoma",sans-serif;
946        mso-fareast-font-family:"Times New Roman";
947        mso-fareast-theme-font:minor-fareast;}
948p
949        {mso-style-noshow:yes;
950        mso-style-priority:99;
951        mso-margin-top-alt:auto;
952        margin-right:0in;
953        mso-margin-bottom-alt:auto;
954        margin-left:0in;
955        mso-pagination:widow-orphan;
956        font-size:12.0pt;
957        font-family:"Times New Roman",serif;
958        mso-fareast-font-family:"Times New Roman";
959        mso-fareast-theme-font:minor-fareast;}
960pre
961        {mso-style-noshow:yes;
962        mso-style-priority:99;
963        mso-style-link:"HTML Preformatted Char";
964        margin:0in;
965        margin-bottom:.0001pt;
966        mso-pagination:widow-orphan;
967        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;
968        font-size:10.0pt;
969        font-family:"Courier New";
970        mso-fareast-font-family:"Times New Roman";}
971p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
972        {mso-style-noshow:yes;
973        mso-style-priority:99;
974        mso-style-link:"Balloon Text Char";
975        margin:0in;
976        margin-bottom:.0001pt;
977        mso-pagination:widow-orphan;
978        font-size:8.0pt;
979        font-family:"Tahoma",sans-serif;
980        mso-fareast-font-family:"Times New Roman";
981        mso-fareast-theme-font:minor-fareast;}
982span.MsoPlaceholderText
983        {mso-style-noshow:yes;
984        mso-style-priority:99;
985        mso-style-unhide:no;
986        color:gray;}
987p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
988        {mso-style-noshow:yes;
989        mso-style-priority:1;
990        mso-style-unhide:no;
991        mso-style-qformat:yes;
992        mso-style-parent:"";
993        margin:0in;
994        margin-bottom:.0001pt;
995        mso-pagination:widow-orphan;
996        font-size:12.0pt;
997        font-family:"Times New Roman",serif;
998        mso-fareast-font-family:"Times New Roman";
999        mso-fareast-theme-font:minor-fareast;}
1000p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1001        {mso-style-noshow:yes;
1002        mso-style-priority:34;
1003        mso-style-unhide:no;
1004        mso-style-qformat:yes;
1005        margin-top:0in;
1006        margin-right:0in;
1007        margin-bottom:0in;
1008        margin-left:.5in;
1009        margin-bottom:.0001pt;
1010        mso-add-space:auto;
1011        mso-pagination:widow-orphan;
1012        font-size:12.0pt;
1013        font-family:"Times New Roman",serif;
1014        mso-fareast-font-family:"Times New Roman";
1015        mso-fareast-theme-font:minor-fareast;}
1016p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1017        {mso-style-noshow:yes;
1018        mso-style-priority:34;
1019        mso-style-unhide:no;
1020        mso-style-qformat:yes;
1021        mso-style-type:export-only;
1022        margin-top:0in;
1023        margin-right:0in;
1024        margin-bottom:0in;
1025        margin-left:.5in;
1026        margin-bottom:.0001pt;
1027        mso-add-space:auto;
1028        mso-pagination:widow-orphan;
1029        font-size:12.0pt;
1030        font-family:"Times New Roman",serif;
1031        mso-fareast-font-family:"Times New Roman";
1032        mso-fareast-theme-font:minor-fareast;}
1033p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1034        {mso-style-noshow:yes;
1035        mso-style-priority:34;
1036        mso-style-unhide:no;
1037        mso-style-qformat:yes;
1038        mso-style-type:export-only;
1039        margin-top:0in;
1040        margin-right:0in;
1041        margin-bottom:0in;
1042        margin-left:.5in;
1043        margin-bottom:.0001pt;
1044        mso-add-space:auto;
1045        mso-pagination:widow-orphan;
1046        font-size:12.0pt;
1047        font-family:"Times New Roman",serif;
1048        mso-fareast-font-family:"Times New Roman";
1049        mso-fareast-theme-font:minor-fareast;}
1050p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1051        {mso-style-noshow:yes;
1052        mso-style-priority:34;
1053        mso-style-unhide:no;
1054        mso-style-qformat:yes;
1055        mso-style-type:export-only;
1056        margin-top:0in;
1057        margin-right:0in;
1058        margin-bottom:0in;
1059        margin-left:.5in;
1060        margin-bottom:.0001pt;
1061        mso-add-space:auto;
1062        mso-pagination:widow-orphan;
1063        font-size:12.0pt;
1064        font-family:"Times New Roman",serif;
1065        mso-fareast-font-family:"Times New Roman";
1066        mso-fareast-theme-font:minor-fareast;}
1067span.MsoIntenseReference
1068        {mso-style-priority:32;
1069        mso-style-unhide:no;
1070        mso-style-qformat:yes;
1071        font-variant:small-caps;
1072        color:#ED7D31;
1073        mso-themecolor:accent2;
1074        letter-spacing:.25pt;
1075        font-weight:bold;
1076        text-decoration:underline;
1077        text-underline:single;}
1078span.Heading1Char
1079        {mso-style-name:"Heading 1 Char";
1080        mso-style-priority:9;
1081        mso-style-unhide:no;
1082        mso-style-locked:yes;
1083        mso-style-link:"Heading 1";
1084        mso-ansi-font-size:24.0pt;
1085        mso-bidi-font-size:24.0pt;
1086        font-family:"Times New Roman",serif;
1087        mso-ascii-font-family:"Times New Roman";
1088        mso-fareast-font-family:"Times New Roman";
1089        mso-fareast-theme-font:minor-fareast;
1090        mso-hansi-font-family:"Times New Roman";
1091        mso-bidi-font-family:"Times New Roman";
1092        mso-font-kerning:18.0pt;
1093        font-weight:bold;}
1094span.Heading2Char
1095        {mso-style-name:"Heading 2 Char";
1096        mso-style-priority:9;
1097        mso-style-unhide:no;
1098        mso-style-locked:yes;
1099        mso-style-link:"Heading 2";
1100        mso-ansi-font-size:18.0pt;
1101        mso-bidi-font-size:18.0pt;
1102        font-family:"Times New Roman",serif;
1103        mso-ascii-font-family:"Times New Roman";
1104        mso-fareast-font-family:"Times New Roman";
1105        mso-fareast-theme-font:minor-fareast;
1106        mso-hansi-font-family:"Times New Roman";
1107        mso-bidi-font-family:"Times New Roman";
1108        font-weight:bold;}
1109span.Heading3Char
1110        {mso-style-name:"Heading 3 Char";
1111        mso-style-priority:9;
1112        mso-style-unhide:no;
1113        mso-style-locked:yes;
1114        mso-style-link:"Heading 3";
1115        mso-ansi-font-size:13.5pt;
1116        mso-bidi-font-size:13.5pt;
1117        font-family:"Times New Roman",serif;
1118        mso-ascii-font-family:"Times New Roman";
1119        mso-fareast-font-family:"Times New Roman";
1120        mso-fareast-theme-font:minor-fareast;
1121        mso-hansi-font-family:"Times New Roman";
1122        mso-bidi-font-family:"Times New Roman";
1123        font-weight:bold;}
1124span.Heading4Char
1125        {mso-style-name:"Heading 4 Char";
1126        mso-style-priority:9;
1127        mso-style-unhide:no;
1128        mso-style-locked:yes;
1129        mso-style-link:"Heading 4";
1130        mso-ansi-font-size:13.0pt;
1131        mso-bidi-font-size:13.0pt;
1132        font-family:"Calibri Light",sans-serif;
1133        mso-ascii-font-family:"Calibri Light";
1134        mso-ascii-theme-font:major-latin;
1135        mso-fareast-font-family:"Times New Roman";
1136        mso-fareast-theme-font:major-fareast;
1137        mso-hansi-font-family:"Calibri Light";
1138        mso-hansi-theme-font:major-latin;
1139        mso-bidi-font-family:"Times New Roman";
1140        mso-bidi-theme-font:major-bidi;
1141        color:#5B9BD5;
1142        mso-themecolor:accent1;
1143        font-weight:bold;
1144        font-style:italic;}
1145span.Heading5Char
1146        {mso-style-name:"Heading 5 Char";
1147        mso-style-noshow:yes;
1148        mso-style-priority:9;
1149        mso-style-unhide:no;
1150        mso-style-locked:yes;
1151        mso-style-link:"Heading 5";
1152        mso-ansi-font-size:12.0pt;
1153        mso-bidi-font-size:12.0pt;
1154        font-family:"Times New Roman",serif;
1155        mso-ascii-font-family:"Times New Roman";
1156        mso-fareast-font-family:"Times New Roman";
1157        mso-fareast-theme-font:minor-fareast;
1158        mso-hansi-font-family:"Times New Roman";
1159        mso-bidi-font-family:"Times New Roman";
1160        color:#4F4FFF;
1161        font-weight:bold;}
1162span.HTMLPreformattedChar
1163        {mso-style-name:"HTML Preformatted Char";
1164        mso-style-noshow:yes;
1165        mso-style-priority:99;
1166        mso-style-unhide:no;
1167        mso-style-locked:yes;
1168        mso-style-link:"HTML Preformatted";
1169        font-family:"Courier New";
1170        mso-ascii-font-family:"Courier New";
1171        mso-fareast-font-family:"Times New Roman";
1172        mso-hansi-font-family:"Courier New";
1173        mso-bidi-font-family:"Courier New";}
1174p.msonormal0, li.msonormal0, div.msonormal0
1175        {mso-style-name:msonormal;
1176        mso-style-noshow:yes;
1177        mso-style-priority:99;
1178        mso-style-unhide:no;
1179        mso-margin-top-alt:auto;
1180        margin-right:0in;
1181        mso-margin-bottom-alt:auto;
1182        margin-left:0in;
1183        mso-pagination:widow-orphan;
1184        font-size:12.0pt;
1185        font-family:"Times New Roman",serif;
1186        mso-fareast-font-family:"Times New Roman";
1187        mso-fareast-theme-font:minor-fareast;}
1188span.TitleChar
1189        {mso-style-name:"Title Char";
1190        mso-style-priority:10;
1191        mso-style-unhide:no;
1192        mso-style-locked:yes;
1193        mso-style-link:Title;
1194        mso-ansi-font-size:26.0pt;
1195        mso-bidi-font-size:26.0pt;
1196        font-family:"Calibri Light",sans-serif;
1197        mso-ascii-font-family:"Calibri Light";
1198        mso-ascii-theme-font:major-latin;
1199        mso-fareast-font-family:"Times New Roman";
1200        mso-fareast-theme-font:major-fareast;
1201        mso-hansi-font-family:"Calibri Light";
1202        mso-hansi-theme-font:major-latin;
1203        mso-bidi-font-family:"Times New Roman";
1204        mso-bidi-theme-font:major-bidi;
1205        color:#323E4F;
1206        mso-themecolor:text2;
1207        mso-themeshade:191;
1208        letter-spacing:.25pt;
1209        mso-font-kerning:14.0pt;}
1210span.DocumentMapChar
1211        {mso-style-name:"Document Map Char";
1212        mso-style-noshow:yes;
1213        mso-style-priority:99;
1214        mso-style-unhide:no;
1215        mso-style-locked:yes;
1216        mso-style-link:"Document Map";
1217        mso-ansi-font-size:8.0pt;
1218        mso-bidi-font-size:8.0pt;
1219        font-family:"Tahoma",sans-serif;
1220        mso-ascii-font-family:Tahoma;
1221        mso-fareast-font-family:"Times New Roman";
1222        mso-fareast-theme-font:minor-fareast;
1223        mso-hansi-font-family:Tahoma;
1224        mso-bidi-font-family:Tahoma;}
1225span.BalloonTextChar
1226        {mso-style-name:"Balloon Text Char";
1227        mso-style-noshow:yes;
1228        mso-style-priority:99;
1229        mso-style-unhide:no;
1230        mso-style-locked:yes;
1231        mso-style-link:"Balloon Text";
1232        mso-ansi-font-size:8.0pt;
1233        mso-bidi-font-size:8.0pt;
1234        font-family:"Tahoma",sans-serif;
1235        mso-ascii-font-family:Tahoma;
1236        mso-fareast-font-family:"Times New Roman";
1237        mso-fareast-theme-font:minor-fareast;
1238        mso-hansi-font-family:Tahoma;
1239        mso-bidi-font-family:Tahoma;}
1240span.SpellE
1241        {mso-style-name:"";
1242        mso-spl-e:yes;}
1243span.GramE
1244        {mso-style-name:"";
1245        mso-gram-e:yes;}
1246.MsoChpDefault
1247        {mso-style-type:export-only;
1248        mso-default-props:yes;
1249        font-size:10.0pt;
1250        mso-ansi-font-size:10.0pt;
1251        mso-bidi-font-size:10.0pt;
1252        font-family:"Calibri",sans-serif;
1253        mso-ascii-font-family:Calibri;
1254        mso-ascii-theme-font:minor-latin;
1255        mso-fareast-font-family:Calibri;
1256        mso-fareast-theme-font:minor-latin;
1257        mso-hansi-font-family:Calibri;
1258        mso-hansi-theme-font:minor-latin;
1259        mso-bidi-font-family:"Times New Roman";
1260        mso-bidi-theme-font:minor-bidi;}
1261@page WordSection1
1262        {size:8.5in 11.0in;
1263        margin:1.0in 1.0in 1.0in 1.0in;
1264        mso-header-margin:.5in;
1265        mso-footer-margin:.5in;
1266        mso-paper-source:0;}
1267div.WordSection1
1268        {page:WordSection1;}
1269 /* List Definitions */
1270 @list l0
1271        {mso-list-id:15860155;
1272        mso-list-type:hybrid;
1273        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1274@list l0:level1
1275        {mso-level-tab-stop:none;
1276        mso-level-number-position:left;
1277        margin-left:.75in;
1278        text-indent:-.25in;}
1279@list l0:level2
1280        {mso-level-number-format:alpha-lower;
1281        mso-level-tab-stop:none;
1282        mso-level-number-position:left;
1283        margin-left:1.25in;
1284        text-indent:-.25in;}
1285@list l0:level3
1286        {mso-level-number-format:roman-lower;
1287        mso-level-tab-stop:none;
1288        mso-level-number-position:right;
1289        margin-left:1.75in;
1290        text-indent:-9.0pt;}
1291@list l0:level4
1292        {mso-level-tab-stop:none;
1293        mso-level-number-position:left;
1294        margin-left:2.25in;
1295        text-indent:-.25in;}
1296@list l0:level5
1297        {mso-level-number-format:alpha-lower;
1298        mso-level-tab-stop:none;
1299        mso-level-number-position:left;
1300        margin-left:2.75in;
1301        text-indent:-.25in;}
1302@list l0:level6
1303        {mso-level-number-format:roman-lower;
1304        mso-level-tab-stop:none;
1305        mso-level-number-position:right;
1306        margin-left:3.25in;
1307        text-indent:-9.0pt;}
1308@list l0:level7
1309        {mso-level-tab-stop:none;
1310        mso-level-number-position:left;
1311        margin-left:3.75in;
1312        text-indent:-.25in;}
1313@list l0:level8
1314        {mso-level-number-format:alpha-lower;
1315        mso-level-tab-stop:none;
1316        mso-level-number-position:left;
1317        margin-left:4.25in;
1318        text-indent:-.25in;}
1319@list l0:level9
1320        {mso-level-number-format:roman-lower;
1321        mso-level-tab-stop:none;
1322        mso-level-number-position:right;
1323        margin-left:4.75in;
1324        text-indent:-9.0pt;}
1325@list l1
1326        {mso-list-id:117995890;
1327        mso-list-type:hybrid;
1328        mso-list-template-ids:1241298816 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1329@list l1:level1
1330        {mso-level-tab-stop:none;
1331        mso-level-number-position:left;
1332        text-indent:-.25in;}
1333@list l1:level2
1334        {mso-level-number-format:alpha-lower;
1335        mso-level-tab-stop:none;
1336        mso-level-number-position:left;
1337        text-indent:-.25in;}
1338@list l1:level3
1339        {mso-level-number-format:roman-lower;
1340        mso-level-tab-stop:none;
1341        mso-level-number-position:right;
1342        text-indent:-9.0pt;}
1343@list l1:level4
1344        {mso-level-tab-stop:none;
1345        mso-level-number-position:left;
1346        text-indent:-.25in;}
1347@list l1:level5
1348        {mso-level-number-format:alpha-lower;
1349        mso-level-tab-stop:none;
1350        mso-level-number-position:left;
1351        text-indent:-.25in;}
1352@list l1:level6
1353        {mso-level-number-format:roman-lower;
1354        mso-level-tab-stop:none;
1355        mso-level-number-position:right;
1356        text-indent:-9.0pt;}
1357@list l1:level7
1358        {mso-level-tab-stop:none;
1359        mso-level-number-position:left;
1360        text-indent:-.25in;}
1361@list l1:level8
1362        {mso-level-number-format:alpha-lower;
1363        mso-level-tab-stop:none;
1364        mso-level-number-position:left;
1365        text-indent:-.25in;}
1366@list l1:level9
1367        {mso-level-number-format:roman-lower;
1368        mso-level-tab-stop:none;
1369        mso-level-number-position:right;
1370        text-indent:-9.0pt;}
1371@list l2
1372        {mso-list-id:508252045;
1373        mso-list-type:hybrid;
1374        mso-list-template-ids:1241298816 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1375@list l2:level1
1376        {mso-level-tab-stop:none;
1377        mso-level-number-position:left;
1378        text-indent:-.25in;}
1379@list l2:level2
1380        {mso-level-number-format:alpha-lower;
1381        mso-level-tab-stop:none;
1382        mso-level-number-position:left;
1383        text-indent:-.25in;}
1384@list l2:level3
1385        {mso-level-number-format:roman-lower;
1386        mso-level-tab-stop:none;
1387        mso-level-number-position:right;
1388        text-indent:-9.0pt;}
1389@list l2:level4
1390        {mso-level-tab-stop:none;
1391        mso-level-number-position:left;
1392        text-indent:-.25in;}
1393@list l2:level5
1394        {mso-level-number-format:alpha-lower;
1395        mso-level-tab-stop:none;
1396        mso-level-number-position:left;
1397        text-indent:-.25in;}
1398@list l2:level6
1399        {mso-level-number-format:roman-lower;
1400        mso-level-tab-stop:none;
1401        mso-level-number-position:right;
1402        text-indent:-9.0pt;}
1403@list l2:level7
1404        {mso-level-tab-stop:none;
1405        mso-level-number-position:left;
1406        text-indent:-.25in;}
1407@list l2:level8
1408        {mso-level-number-format:alpha-lower;
1409        mso-level-tab-stop:none;
1410        mso-level-number-position:left;
1411        text-indent:-.25in;}
1412@list l2:level9
1413        {mso-level-number-format:roman-lower;
1414        mso-level-tab-stop:none;
1415        mso-level-number-position:right;
1416        text-indent:-9.0pt;}
1417@list l3
1418        {mso-list-id:608973138;
1419        mso-list-type:hybrid;
1420        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1421@list l3:level1
1422        {mso-level-tab-stop:none;
1423        mso-level-number-position:left;
1424        margin-left:.25in;
1425        text-indent:-.25in;}
1426@list l3:level2
1427        {mso-level-number-format:alpha-lower;
1428        mso-level-tab-stop:none;
1429        mso-level-number-position:left;
1430        margin-left:.75in;
1431        text-indent:-.25in;}
1432@list l3:level3
1433        {mso-level-number-format:roman-lower;
1434        mso-level-tab-stop:none;
1435        mso-level-number-position:right;
1436        margin-left:1.25in;
1437        text-indent:-9.0pt;}
1438@list l3:level4
1439        {mso-level-tab-stop:none;
1440        mso-level-number-position:left;
1441        margin-left:1.75in;
1442        text-indent:-.25in;}
1443@list l3:level5
1444        {mso-level-number-format:alpha-lower;
1445        mso-level-tab-stop:none;
1446        mso-level-number-position:left;
1447        margin-left:2.25in;
1448        text-indent:-.25in;}
1449@list l3:level6
1450        {mso-level-number-format:roman-lower;
1451        mso-level-tab-stop:none;
1452        mso-level-number-position:right;
1453        margin-left:2.75in;
1454        text-indent:-9.0pt;}
1455@list l3:level7
1456        {mso-level-tab-stop:none;
1457        mso-level-number-position:left;
1458        margin-left:3.25in;
1459        text-indent:-.25in;}
1460@list l3:level8
1461        {mso-level-number-format:alpha-lower;
1462        mso-level-tab-stop:none;
1463        mso-level-number-position:left;
1464        margin-left:3.75in;
1465        text-indent:-.25in;}
1466@list l3:level9
1467        {mso-level-number-format:roman-lower;
1468        mso-level-tab-stop:none;
1469        mso-level-number-position:right;
1470        margin-left:4.25in;
1471        text-indent:-9.0pt;}
1472@list l4
1473        {mso-list-id:724838487;
1474        mso-list-type:hybrid;
1475        mso-list-template-ids:-1805223932 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1476@list l4:level1
1477        {mso-level-tab-stop:none;
1478        mso-level-number-position:left;
1479        text-indent:-.25in;}
1480@list l4:level2
1481        {mso-level-number-format:alpha-lower;
1482        mso-level-tab-stop:none;
1483        mso-level-number-position:left;
1484        text-indent:-.25in;}
1485@list l4:level3
1486        {mso-level-number-format:roman-lower;
1487        mso-level-tab-stop:none;
1488        mso-level-number-position:right;
1489        text-indent:-9.0pt;}
1490@list l4:level4
1491        {mso-level-tab-stop:none;
1492        mso-level-number-position:left;
1493        text-indent:-.25in;}
1494@list l4:level5
1495        {mso-level-number-format:alpha-lower;
1496        mso-level-tab-stop:none;
1497        mso-level-number-position:left;
1498        text-indent:-.25in;}
1499@list l4:level6
1500        {mso-level-number-format:roman-lower;
1501        mso-level-tab-stop:none;
1502        mso-level-number-position:right;
1503        text-indent:-9.0pt;}
1504@list l4:level7
1505        {mso-level-tab-stop:none;
1506        mso-level-number-position:left;
1507        text-indent:-.25in;}
1508@list l4:level8
1509        {mso-level-number-format:alpha-lower;
1510        mso-level-tab-stop:none;
1511        mso-level-number-position:left;
1512        text-indent:-.25in;}
1513@list l4:level9
1514        {mso-level-number-format:roman-lower;
1515        mso-level-tab-stop:none;
1516        mso-level-number-position:right;
1517        text-indent:-9.0pt;}
1518@list l5
1519        {mso-list-id:974749577;
1520        mso-list-type:hybrid;
1521        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1522@list l5:level1
1523        {mso-level-tab-stop:none;
1524        mso-level-number-position:left;
1525        margin-left:.75in;
1526        text-indent:-.25in;}
1527@list l5:level2
1528        {mso-level-number-format:alpha-lower;
1529        mso-level-tab-stop:none;
1530        mso-level-number-position:left;
1531        margin-left:1.25in;
1532        text-indent:-.25in;}
1533@list l5:level3
1534        {mso-level-number-format:roman-lower;
1535        mso-level-tab-stop:none;
1536        mso-level-number-position:right;
1537        margin-left:1.75in;
1538        text-indent:-9.0pt;}
1539@list l5:level4
1540        {mso-level-tab-stop:none;
1541        mso-level-number-position:left;
1542        margin-left:2.25in;
1543        text-indent:-.25in;}
1544@list l5:level5
1545        {mso-level-number-format:alpha-lower;
1546        mso-level-tab-stop:none;
1547        mso-level-number-position:left;
1548        margin-left:2.75in;
1549        text-indent:-.25in;}
1550@list l5:level6
1551        {mso-level-number-format:roman-lower;
1552        mso-level-tab-stop:none;
1553        mso-level-number-position:right;
1554        margin-left:3.25in;
1555        text-indent:-9.0pt;}
1556@list l5:level7
1557        {mso-level-tab-stop:none;
1558        mso-level-number-position:left;
1559        margin-left:3.75in;
1560        text-indent:-.25in;}
1561@list l5:level8
1562        {mso-level-number-format:alpha-lower;
1563        mso-level-tab-stop:none;
1564        mso-level-number-position:left;
1565        margin-left:4.25in;
1566        text-indent:-.25in;}
1567@list l5:level9
1568        {mso-level-number-format:roman-lower;
1569        mso-level-tab-stop:none;
1570        mso-level-number-position:right;
1571        margin-left:4.75in;
1572        text-indent:-9.0pt;}
1573@list l6
1574        {mso-list-id:1479684003;
1575        mso-list-type:hybrid;
1576        mso-list-template-ids:1678017270 -1895020378 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1577@list l6:level1
1578        {mso-level-tab-stop:none;
1579        mso-level-number-position:left;
1580        margin-left:.25in;
1581        text-indent:-.25in;}
1582@list l6:level2
1583        {mso-level-number-format:alpha-lower;
1584        mso-level-tab-stop:none;
1585        mso-level-number-position:left;
1586        margin-left:.75in;
1587        text-indent:-.25in;}
1588@list l6:level3
1589        {mso-level-number-format:roman-lower;
1590        mso-level-tab-stop:none;
1591        mso-level-number-position:right;
1592        margin-left:1.25in;
1593        text-indent:-9.0pt;}
1594@list l6:level4
1595        {mso-level-tab-stop:none;
1596        mso-level-number-position:left;
1597        margin-left:1.75in;
1598        text-indent:-.25in;}
1599@list l6:level5
1600        {mso-level-number-format:alpha-lower;
1601        mso-level-tab-stop:none;
1602        mso-level-number-position:left;
1603        margin-left:2.25in;
1604        text-indent:-.25in;}
1605@list l6:level6
1606        {mso-level-number-format:roman-lower;
1607        mso-level-tab-stop:none;
1608        mso-level-number-position:right;
1609        margin-left:2.75in;
1610        text-indent:-9.0pt;}
1611@list l6:level7
1612        {mso-level-tab-stop:none;
1613        mso-level-number-position:left;
1614        margin-left:3.25in;
1615        text-indent:-.25in;}
1616@list l6:level8
1617        {mso-level-number-format:alpha-lower;
1618        mso-level-tab-stop:none;
1619        mso-level-number-position:left;
1620        margin-left:3.75in;
1621        text-indent:-.25in;}
1622@list l6:level9
1623        {mso-level-number-format:roman-lower;
1624        mso-level-tab-stop:none;
1625        mso-level-number-position:right;
1626        margin-left:4.25in;
1627        text-indent:-9.0pt;}
1628@list l7
1629        {mso-list-id:1494641284;
1630        mso-list-type:hybrid;
1631        mso-list-template-ids:1178630220 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1632@list l7:level1
1633        {mso-level-tab-stop:none;
1634        mso-level-number-position:left;
1635        margin-left:.25in;
1636        text-indent:-.25in;}
1637@list l7:level2
1638        {mso-level-number-format:alpha-lower;
1639        mso-level-tab-stop:none;
1640        mso-level-number-position:left;
1641        margin-left:.75in;
1642        text-indent:-.25in;}
1643@list l7:level3
1644        {mso-level-number-format:roman-lower;
1645        mso-level-tab-stop:none;
1646        mso-level-number-position:right;
1647        margin-left:1.25in;
1648        text-indent:-9.0pt;}
1649@list l7:level4
1650        {mso-level-tab-stop:none;
1651        mso-level-number-position:left;
1652        margin-left:1.75in;
1653        text-indent:-.25in;}
1654@list l7:level5
1655        {mso-level-number-format:alpha-lower;
1656        mso-level-tab-stop:none;
1657        mso-level-number-position:left;
1658        margin-left:2.25in;
1659        text-indent:-.25in;}
1660@list l7:level6
1661        {mso-level-number-format:roman-lower;
1662        mso-level-tab-stop:none;
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1764</head>
1765
1766<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1767
1768<div class=WordSection1>
1769
1770<h1>Simple Magnetic Structures in GSAS-II </h1>
1771
1772<h2>Introduction</h2>
1773
1774<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1775structure factor consists of two non-interacting components.</p>
1776
1777<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1778
1779<p class=MsoNormal><!--[if gte vml 1]><v:shapetype id="_x0000_t75" coordsize="21600,21600"
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1808
1809<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1810not polarized, the sample has no texture and there is only elastic scattering.
1811The first term is the ordinary nuclear structure factor found for all
1812crystalline materials and the second is the magnetic scattering. Note that the
1813result is a sum of squares implying that the nuclear and magnetic scattering
1814intensities are summed to give the total that is measured in a magnetic powder
1815diffraction experiment. This allows us to model the structure as two separate
1816crystalline phases; one consists of the chemical arrangement of all the atoms
1817in the crystal structure described with a conventional unit cell and space
1818group, and the other contains only the magnetic atoms in a perhaps different
1819unit cell with a magnetic space group to describe the atom and magnetic moment
1820arrangement. Needless to say both phases must describe the same atomic
1821arrangement for the magnetic ions; these will be linked as needed by
1822constraints in order to maintain this arrangement.</p>
1823
1824<p class=MsoNormal>The magnetic scattering component has two factors</p>
1825
1826<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1827
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1837
1838<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1839is a scalar containing the magnetic form factor (<span class=SpellE><i
1840style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1841moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1842a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1843normal neutron scattering lengths. Thus, magnetic scattering intensities are
1844similar to those from the chemical structure. The first term (<span
1845class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1846depends on the projection of the magnetic moment onto the scattering vector for
1847the reflection. If the scattering vector (unit vector <span class=SpellE><b
1848style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1849to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1850then the magnetic scattering intensity is zero and is large if the vectors are
1851perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1852the structure by examining the observed magnetic intensities of low index
1853reflections.</p>
1854
1855<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1856
1857<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1858magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1859is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1860strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1861cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1862ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1863were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1864providing the data).</p>
1865
1866<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1867
1868<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1869
1870<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1871
1872<h3>Step 1: Read in the data file</h3>
1873
1874<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1875text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
1876style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1877style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1878the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1879mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1880minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1881to read the data file into the current GSAS-II project. This read option is set
1882to read any of the powder data formats defined for GSAS (angles in <span
1883class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1884the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1885style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1886mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1887format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1888style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1889mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1890format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1891style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1892directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1893style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1894mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1895format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1896style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1897mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1898format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1899them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1900minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1901style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1902mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1903minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1904Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1905downloaded the exercise files (recommended), then the </span><span
1906class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1907"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1908Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1909style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1910mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1911minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1912style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1913entry will bring you to the location where the files have been downloaded. (It
1914is also possible to download them manually from <a
1915href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1916In this case you will need to navigate to the download location manually.)<br>
1917For this tutorial you should see the data file in the file browser, but if
1918extensions on data files are not the expected ones, you may need to change the
1919file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1920the desired file.</span></p>
1921
1922<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1923auto;text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
1924style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1925style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1926the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1928minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1929mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1930minor-latin'> data</span> file in the first dialog and press <b
1931style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1933minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1934class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1935"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1936minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1937style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1938mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1939minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1940style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1941mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1942minor-latin'>Yes</span></b></span> button to proceed.</p>
1943
1944<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1945text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
1946style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1947style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1948this data file does not define an instrument parameter file, a file dialog will
1949appear for you to select the correct instrument parameter file. Select <b
1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1952minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1953the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1954style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1955mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1956class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1957style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1958mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1959minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1960
1961<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1962 o:spid="_x0000_i1099" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1963 visibility:visible;mso-wrap-style:square'>
1964 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1965</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1966src="SimpleMagnetic_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1967
1968<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1969powder pattern</p>
1970
1971<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1972 id="Picture_x0020_4" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:468pt;
1973 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1974 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1975</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1976src="SimpleMagnetic_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1977
1978<h3>Step 2: Select Limits </h3>
1979
1980<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1981data than we need, so it is helpful to cut down the range and one probably
1982doesn’t want to use the two very broad peaks at the upper end of the pattern as
1983they don’t contain much information for the magnetic structure. One also should
1984be careful in selecting he lower limit especially for magnetic structure
1985studies as a small peak may be hidden at low angles that can decisively
1986determine a magnetic structure (there is none here but this issue will be
1987apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1988normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1989minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1990item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1991"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1992data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1993style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1994mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1995set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1996normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1997minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1998and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1999style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2000mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
2001to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2002mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
2003<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2005minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
2006to these positions; the green lower limit is just below the 1<sup>st</sup> peak
2007and the red upper limit is just below that last two broad peaks. You may also
2008drag the limit lines to the desired location or place them by a left mouse
2009click on a data point for the lower limit or a right click on a data point for
2010the upper limit. The plot should look like</p>
2011
2012<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2013 id="Picture_x0020_5" o:spid="_x0000_i1097" type="#_x0000_t75" style='width:468pt;
2014 height:401.25pt;visibility:visible;mso-wrap-style:square'>
2015 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
2016</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
2017src="SimpleMagnetic_files/image006.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
2018
2019<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
2020
2021<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2022text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
2023style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2024style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2025the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2027minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
2028information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
2029option is set to read Crystallographic Information Files (CIF). Other submenu
2030items will read phase information in other formats.<span
2031style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
2032Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
2033normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2034minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2035mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
2036style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2037menu entry to open this page and downloaded the exercise files (recommended),
2038then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2039style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2040mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2041minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
2042normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2043minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2044mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
2045Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
2046location where the files have been downloaded. (It is also possible to download
2047them manually from <a
2048href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
2049In this case you will need to navigate to the download location manually.)</span></p>
2050
2051<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2052auto;text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
2053style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2054style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2055the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2056mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2057minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
2058mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2059minor-latin'> data</span> file in the first dialog and press <b
2060style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2061mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2062minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2063class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2064"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2065minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2066style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2067mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2068minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2069style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2070mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2071minor-latin'>Yes</span></b></span> button to proceed. You will get the
2072opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
2073normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2074minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2075to continue.</p>
2076
2077<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2078auto;text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
2079style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2080style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
2081is the histogram selection window; this connects the phase to the data so it
2082can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
2083
2084<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2085auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
2086 o:spid="_x0000_i1096" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
2087 visibility:visible;mso-wrap-style:square'>
2088 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
2089</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2090src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2091
2092<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2093the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2094style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2095mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2096and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2097mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2098minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2099<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2100 o:spid="_x0000_i1095" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2101 visibility:visible;mso-wrap-style:square'>
2102 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2103</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2104src="SimpleMagnetic_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2105
2106<h3>Step 4. Check powder pattern indexing</h3>
2107
2108<p class=MsoNormal>Here the objective is to determine how the reflection
2109positions generated from the chemical (“nuclear”) crystal structure lattice
2110match up with the peaks observed for this antiferromagnet. </p>
2111
2112<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2113text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2114style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2115style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2116<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2117mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2118minor-latin'>Unit Cells List</span></b> from the tree entries under the
2119histogram (begins with PWDR); the Indexing controls will be shown<br>
2120<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2121 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2122 visibility:visible;mso-wrap-style:square'>
2123 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2124</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2125src="SimpleMagnetic_files/image010.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2126
2127<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2128auto'>This can be use lattice parameters &amp; space groups to generate
2129expected reflection positions to check against the peaks in the powder pattern.
2130</p>
2131
2132<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2133auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2134style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2135style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2136could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2137&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2138lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2139style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2140mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2141Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2142appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2143style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2144mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2145This was taken from the Phases present in this project; there could be more
2146than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2147normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2148minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2149menu item allows you to get lattice information from any one of the other phase
2150containing files known to GSAS-II. Press <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'>OK</span></b>
2153and the Indexing controls will be change<br>
2154<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2155 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2156 visibility:visible;mso-wrap-style:square'>
2157 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2158</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2159src="SimpleMagnetic_files/image013.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2160showing the lattice constants for LaMnO3 you had obtained from the <span
2161class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2162class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2163the space group for LaMnO3 (P n m a).</p>
2164
2165<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2166auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2167style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2168style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2169the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2171minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2172after a short pause (while reflections are generated), the plot will show the
2173calculated reflection line positions.<br>
2174<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2175 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2176 visibility:visible;mso-wrap-style:square'>
2177 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2178</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2179src="SimpleMagnetic_files/image015.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2180
2181<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2182auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2183lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2184that may be space group extinct and/or magnetically extinct. BN: a reflection
2185that is space group extinct could still be allowed for magnetic scattering.</p>
2186
2187<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2188auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2189style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2190style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2191in on the lowest part of the pattern to see details of the indexing<br>
2192<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2193 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2194 visibility:visible;mso-wrap-style:square'>
2195 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2196</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2197src="SimpleMagnetic_files/image017.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2198
2199<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2200auto'>Note that every observed peak is indexed (unfortunately the peak at
2201~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2202calculated lines that straddle it).</p>
2203
2204<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2205auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2206style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2207style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2208the space group to <b style='mso-bidi-font-weight:normal'><span
2209style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2210mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2211(near the bottom of the pull down); the indexing will immediately change<br>
2212<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2213 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2214 visibility:visible;mso-wrap-style:square'>
2215 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2216</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2217src="SimpleMagnetic_files/image019.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2218Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2219indexed; this is likely to be a magnetic only peak as expected from an
2220antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2221style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2222mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2223minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2224and put the cursor on these two in turn; a popup box will tell you they are the
2225(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2226the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2227magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2228but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2229don’t know yet if they are magnetically allowed, but are zero because of the
2230magnetic moment direction.</p>
2231
2232<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2233auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2234style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2235style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2236the space group to <b style='mso-bidi-font-weight:normal'><span
2237style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2238mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2239the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2240normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2241minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2242the tab will be changed showing some more options</p>
2243
2244<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2245auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2246 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2247 visibility:visible;mso-wrap-style:square'>
2248 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2249</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2250src="SimpleMagnetic_files/image021.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2251
2252<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2253auto'><span class=GramE>and</span> the powder indexing lines will also change
2254showing every line to be indexed for the magnetic space group “P n m a”.
2255However there are other spin selections (8 in all!) that might be possible. We
2256have to introduce some “time reversal” operations (or “spin flips”). These are
2257given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2258style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2259mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2260or “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2261mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2262minor-latin'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2263(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2264style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2265mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2266minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2267style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2268mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2269for each; each time the plot will show the allowed reflections. Unfortunately
2270this is not very definitive for selecting the magnetic space group; 4 choices
2271will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2272class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2273class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2274class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2275to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2276reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2277choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2278If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2279style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2280mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2281style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2282mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2283minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2284appear showing the magnetic symmetry operators with spin inversion ones in red.
2285For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2286operators are</p>
2287
2288<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2289auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2290 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2291 visibility:visible;mso-wrap-style:square'>
2292 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2293</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2294src="SimpleMagnetic_files/image023.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2295
2296<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2297auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2298(e.g. brb) are</p>
2299
2300<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2301auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2302 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2303 visibility:visible;mso-wrap-style:square'>
2304 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2305</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2306src="SimpleMagnetic_files/image025.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2307
2308<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2309is worthwhile noticing that the inversion operator (-1) is red in the latter
2310but not in the former since an atom at an inversion center cannot have a
2311magnetic moment if there is also spin inversion. More about this later. Press <b
2312style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2313mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2314minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2315choice we have to examine what happens to the atoms for each choice. In some
2316cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2317a magnetic moment so it must be rejected. We will try this in the next step. </p>
2318
2319<h3>Step 5. Make the magnetic phase</h3>
2320
2321<p class=MsoNormal>In the previous step we did not have to resort to any
2322doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
2323vector is zero (in case anyone asks!). To make the magnetic cell from the
2324chemical cell we will use the transform tool that is in GSAS-II in the General
2325tab for the chemical structure. That tab is</p>
2326
2327<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2328 id="Picture_x0020_16" o:spid="_x0000_i1086" type="#_x0000_t75" style='width:468pt;
2329 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2330 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2331</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2332src="SimpleMagnetic_files/image027.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2333
2334<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2335style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2336mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2337menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2338"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2339minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2340dialog box will appear with stuff needed to effect a cell transformation.</p>
2341
2342<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2343 id="Picture_x0020_17" o:spid="_x0000_i1085" type="#_x0000_t75" style='width:274.5pt;
2344 height:327pt;visibility:visible;mso-wrap-style:square'>
2345 <v:imagedata src="SimpleMagnetic_files/image032.png" o:title=""/>
2346</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
2347src="SimpleMagnetic_files/image032.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
2348
2349<p class=MsoNormal>The order of operations for the transformation is given at
2350the top of the window; the U vector permits applying an origin shift to the
2351atom coordinates before the transformation and the V vector is for an origin
2352shift after the transformation. The lattice parameters are transformed by
2353changing the metric tensor via</p>
2354
2355<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2356
2357<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2358
2359<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2360
2361<p class=MsoNormal>The atoms positions are transformed via</p>
2362
2363<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2364
2365<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2366
2367<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2368
2369<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2370transformation matrix. The anisotropic thermal parameters are transformed via</p>
2371
2372<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2373
2374<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2375class=GramE>(</span>M)</p>
2376
2377<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2378
2379<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2380transformations for e.g. swapping axes. In this case we are not transforming
2381the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2382are not shifting the origin so U &amp; V are zeros. We do want the new phase to
2383be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2384style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2385mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2386phase magnetic</span></b> button; the dialog will be redrawn</p>
2387
2388<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2389 id="Picture_x0020_30" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:274.5pt;
2390 height:324.75pt;visibility:visible;mso-wrap-style:square'>
2391 <v:imagedata src="SimpleMagnetic_files/image033.png" o:title=""/>
2392</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
2393src="SimpleMagnetic_files/image033.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2394
2395<p class=MsoNormal>This allows one to select possible magnetic lattice
2396centering operations as given by the BNS nomenclature. This can be needed if
2397one had discovered a requirement of doubling a cell axis in the previous step
2398(e.g. a nonzero propagation vector). This is not required in this case and we
2399are using the space group (<span class=SpellE>Pnma</span>) for the magnetic
2400cell. Leave the box at the bottom about constraints checked as we want them to
2401tie the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2402style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2403mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2404minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2405
2406<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2407 id="_x0000_i1083" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2408 visibility:visible;mso-wrap-style:square'>
2409 <v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2410</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2411src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1083"><![endif]></span></p>
2412
2413<p class=MsoNormal>This allows one to reject certain atoms that are known to
2414not be magnetic; press <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'>Ok</span></b>
2417to continue. A new phase will be created and the General tab for it will be
2418shown.</p>
2419
2420<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2421 id="Picture_x0020_24" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:468pt;
2422 height:270pt;visibility:visible;mso-wrap-style:square'>
2423 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2424</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2425src="SimpleMagnetic_files/image029.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2426
2427<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2428type is magnetic and there are magnetic spin operator selections part way down
2429the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2430changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2431To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2432normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2433minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2434from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2435
2436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2437 id="Picture_x0020_31" o:spid="_x0000_i1081" type="#_x0000_t75" style='width:387.75pt;
2438 height:264.75pt;visibility:visible;mso-wrap-style:square'>
2439 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2440</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2441src="SimpleMagnetic_files/image031.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2442
2443<p class=MsoNormal>This shows all the possible required constraints between the
2444chemical structure and the magnetic one. The first eight are for the <span
2445class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2446probably necessary for this analysis but the others will do no harm. The last
2447three tie the lattices together. Select the <span class=SpellE><b
2448style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2449mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2450minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2451style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2452mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2453tab</p>
2454
2455<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2456 id="Picture_x0020_32" o:spid="_x0000_i1080" type="#_x0000_t75" style='width:386.25pt;
2457 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2458 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2459</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2460src="SimpleMagnetic_files/image036.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2461
2462<p class=MsoNormal>This gives the constraints between the two phases for scale
2463factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2464terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2465was modeled that way. If you want to use one of the more complex sample
2466broadening models, you will have to revisit this tab and put in the appropriate
2467entries to tie those parameters together.</p>
2468
2469<h3>Step 6. Select spin configuration</h3>
2470
2471<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2472consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2473class=SpellE>Pnm’a</span> (there was also the possibility of <span
2474class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2475to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2476class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2477style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2478mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2479for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2481mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2482the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2483normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2484minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2485tab; it will show</p>
2486
2487<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2488 id="Picture_x0020_23" o:spid="_x0000_i1079" type="#_x0000_t75" style='width:468pt;
2489 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2490 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2491</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2492src="SimpleMagnetic_files/image038.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2493
2494<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2495class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2496indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2497atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2498is marked as -1’ indicating an inversion center with spin inversion; this
2499precludes a magnetic moment. So we need to try the other choice, <span
2500class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2501style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2502mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2503tab and change the <b style='mso-bidi-font-weight:normal'><span
2504style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2505mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2506<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2507mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2508minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2509normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2510minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2511spin operators to “<b style='mso-bidi-font-weight:normal'><span
2512style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2513mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2514“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2515mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2516minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2517style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2518mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2519respectively. The tab will refresh at each change. When done it should look
2520like</p>
2521
2522<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2523 id="Picture_x0020_26" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:468pt;
2524 height:231pt;visibility:visible;mso-wrap-style:square'>
2525 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2526</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2527src="SimpleMagnetic_files/image040.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2528
2529<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2530The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2531mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2532minor-latin'>Atoms</span></b> tab now shows</p>
2533
2534<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2535 id="Picture_x0020_25" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2536 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2537 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2538</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2539src="SimpleMagnetic_files/image042.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2540
2541<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2542moment components, because the site symmetry is -1 which allows a magnetic
2543moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2544moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2545and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2546because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2547normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2548minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2549spins?</span></b> button to show the operators), leaving only <span
2550class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2551Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2552the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2553we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2554save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2555style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2556mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2557
2558<h3>Step 7. Solving the magnetic structure</h3>
2559
2560<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l7 level1 lfo8'><![if !supportLists]><span
2561style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2562mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2563style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2564</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2565
2566<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2567consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2568but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2569My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2570(the 010) is magnetic and strong, it is likely that the value of <span
2571class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2572making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2574mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2575item from the GSAS-II tree; it will show the constraints generated when the
2576magnetic phase was made</p>
2577
2578<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2579 id="_x0000_i1076" type="#_x0000_t75" style='width:315.75pt;height:230.25pt;
2580 visibility:visible;mso-wrap-style:square'>
2581 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2582</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2583src="SimpleMagnetic_files/image044.png" v:shapes="_x0000_i1076"><![endif]></span></p>
2584
2585<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2586style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2587mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2588class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2589style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2591minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2592
2593<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2594 id="Picture_x0020_34" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:333pt;
2595 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2596 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2597</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2598src="SimpleMagnetic_files/image046.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2599
2600<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2601normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2602minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2603class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2604normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2605minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2606The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2607for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2608
2609<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2610 id="Picture_x0020_35" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:312pt;
2611 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2612 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2613</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2614src="SimpleMagnetic_files/image048.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2615
2616<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2617normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2618minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2619<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2620normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2621minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2622tab; you should see</p>
2623
2624<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2625 id="Picture_x0020_37" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:366.75pt;
2626 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2627 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2628</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2629src="SimpleMagnetic_files/image050.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2630
2631<p class=MsoNormal>The least squares will not begin a refinement of <span
2632class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2633since either +/- values are equally possible; the result will be a singularity.
2634So these values must be offset so set them to <b style='mso-bidi-font-weight:
2635normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2636minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2637each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2638style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2639mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2640Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2642minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2643to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2644
2645<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2646 id="Picture_x0020_38" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:463.5pt;
2647 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2648 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2649</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2650src="SimpleMagnetic_files/image052.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2651
2652<p class=MsoNormal>There does not appear to be any calculated magnetic
2653intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2654shows that some intensity was obtained, but clearly not enough.</p>
2655
2656<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2657 id="Picture_x0020_39" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:463.5pt;
2658 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2659 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2660</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2661src="SimpleMagnetic_files/image054.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2662
2663<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2664squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2665to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2666mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2667minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2668style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2669mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2670The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2671the low angle portion will show a much better fit.</p>
2672
2673<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2674 id="Picture_x0020_40" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2675 height:426pt;visibility:visible;mso-wrap-style:square'>
2676 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2677</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2678src="SimpleMagnetic_files/image056.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2679
2680<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2681refinement still needs to be done, we’ll do that in the next step after we test
2682the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2683style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2684mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2685minor-latin'>LaMnO3 try1</span></b>).</p>
2686
2687<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l7 level1 lfo8'><![if !supportLists]><span
2688style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2689mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2690style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2691</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2692
2693<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2694style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2695mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2696file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2697normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2698minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2699<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2700General tab will be shown</p>
2701
2702<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2703 id="Picture_x0020_33" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:465.75pt;
2704 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2705 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2706</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2707src="SimpleMagnetic_files/image058.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2708
2709<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2710normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2711minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2712for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2713normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2714minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2715tab</p>
2716
2717<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2718 id="Picture_x0020_18" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:464.25pt;
2719 height:93pt;visibility:visible;mso-wrap-style:square'>
2720 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2721</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2722src="SimpleMagnetic_files/image060.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2723
2724<p class=MsoNormal>Again, one can make the same argument that since the 010
2725reflection is large then <span class=GramE>My</span> should be zero. Set <span
2726class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2727"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2728minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2729class=SpellE><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'>Mz</span></b></span> to 1.0 and
2732then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2733"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2734minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2735hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2736mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2737minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2738style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2739mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2740minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2741style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2742mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2743from the main menu to do a Rietveld refinement. It converges to <span
2744class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2745model at the same step. The low angle portion of the powder pattern shows</p>
2746
2747<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2748 id="Picture_x0020_19" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:464.25pt;
2749 height:426pt;visibility:visible;mso-wrap-style:square'>
2750 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2751</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2752src="SimpleMagnetic_files/image062.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2753
2754<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2755but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2756&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2757refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2758normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2759minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2760and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2761"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2762minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2763residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2764portion will show a much better fit which is very similar, but slightly poorer
2765than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2766examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2767same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2768need2 instances of GSAS-II running to do this)</p>
2769
2770<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2771 id="Picture_x0020_20" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:459pt;
2772 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2773 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2774</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2775src="SimpleMagnetic_files/image064.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2776
2777<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2778 id="Picture_x0020_21" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:457.5pt;
2779 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2780 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2781</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2782src="SimpleMagnetic_files/image066.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2783
2784<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
278534.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2786and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2787class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2788is selected as probably correct. NB: neither model produced any intensity for
2789the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2790contaminating phase; we can either ignore it or exclude it in the final
2791refinements.</p>
2792
2793<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2794for LaMnO<sub>3</sub></h3>
2795
2796<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2799try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2800model for the magnetic structure, and look at the powder pattern to decide how
2801to proceed to complete the refinement.</p>
2802
2803<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2804 id="_x0000_i1064" type="#_x0000_t75" style='width:454.5pt;height:396pt;
2805 visibility:visible;mso-wrap-style:square'>
2806 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2807</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2808src="SimpleMagnetic_files/image068.png" v:shapes="_x0000_i1064"><![endif]></span></p>
2809
2810<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2811parameters and sample position need to be refined. It is important to remember
2812that if a parameter in one phase is varied then the corresponding one in the
2813other phase must also be varied, otherwise GSAS-II will report the error and
2814refuse to attempt the refinement. To set refinement of the lattice parameters,
2815bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2816"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2817minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2818phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2819style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2820mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2821cell</span></b> box for the lattice parameters. Then select <b
2822style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2823mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2824minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2825
2826<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2827 id="_x0000_i1063" type="#_x0000_t75" style='width:359.25pt;height:237.75pt;
2828 visibility:visible;mso-wrap-style:square'>
2829 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2830</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2831src="SimpleMagnetic_files/image070.png" v:shapes="_x0000_i1063"><![endif]></span></p>
2832
2833<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2834style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2835Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2836"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2837minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2838style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2840minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2841the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2842"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2843minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2844style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2846minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2847Also, it would appear that the instrument parameters do not adequately describe
2848the anisotropic broadening of the lowest angle reflection so we will need to
2849include that. Select <b style='mso-bidi-font-weight:normal'><span
2850style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2851mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2852Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2853normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2854minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2855Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2856style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2857mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2858until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2859change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2860~6.6% with a nice clean plot</p>
2861
2862<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2863 id="Picture_x0020_41" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:465pt;
2864 height:404.25pt;visibility:visible;mso-wrap-style:square'>
2865 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2866</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2867src="SimpleMagnetic_files/image073.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2868
2869<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2870parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2871"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2872minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2873style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2874mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2875minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2876
2877<p class=MsoNormal>Phase, double click the refine column heading and select <b
2878style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2879mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2880minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2881style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2882mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2883<span class=GramE>This</span> will add these parameters as allowed by symmetry
2884to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2885style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2886mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2887tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2888mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2889minor-latin'>La <span class=SpellE>Mn</span> O3 mag</span></b> and double click
2890the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2891style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2892mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2893&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2895minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2896class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2897in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2898style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2899mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2900from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2901mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2902minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2903style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2904mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2905minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2906style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2907mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2908until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2909a plot that is hardly different from the previous one. If you press the ‘<b
2910style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2911mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2912minor-latin'></span></b> key with the focus on the plot, GSAS-II will show the
2913weighted difference curve below the plot</p>
2914
2915<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2916 id="Picture_x0020_1" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:461.25pt;
2917 height:395.25pt;visibility:visible;mso-wrap-style:square'>
2918 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2919</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2920src="SimpleMagnetic_files/image075.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
2921
2922<p class=MsoNormal>This curve shows a couple of peaks which are from some
2923contaminating phase, but otherwise the fluctuations are mostly within 2<span
2924style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2925moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2926style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2927mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2928minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2929zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2930"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2931minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2932<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2933mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2934minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2935style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2936mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2937minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2938refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2939was a valid assumption.</p>
2940
2941<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2942
2943<p class=MsoNormal>To draw the magnetic structure select the <b
2944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2946minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2947have a single line matching that of the Atoms table with a few extra columns.</p>
2948
2949<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2950 id="Picture_x0020_2" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:461.25pt;
2951 height:96.75pt;visibility:visible;mso-wrap-style:square'>
2952 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2953</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2954src="SimpleMagnetic_files/image112.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
2955
2956<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2957
2958<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2959atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2960style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2961mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2962style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2963mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2964minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2965entries</p>
2966
2967<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2968 id="Picture_x0020_44" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:462pt;
2969 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2970 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2971</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2972src="SimpleMagnetic_files/image120.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2973
2974<p class=MsoNormal>The plot will show the unit cell contents of <span
2975class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2976in layers along the b-axis with the <span class=GramE>moments</span>
2977antiparallel from one layer to the next. Some are red indicating that a spin
2978inversion operation was applied for that atom moment.</p>
2979
2980<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2981 id="Picture_x0020_45" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:457.5pt;
2982 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2983 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2984</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2985src="SimpleMagnetic_files/image127.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2986
2987<p class=MsoNormal>This completes this tutorial; you can save the project if
2988you wish &amp; close GSAS-II.</p>
2989
2990<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2991
2992<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2993profoundly changed by addition of Ca in place of some of the La; in this case
2994ferromagnetic ordering apparently was obtained. This tutorial will investigate
2995that from neutron powder data collected at 50K on the same instrument as the
2996first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2997Start GSAS-II if you have not done so already.<o:p></o:p></p>
2998
2999<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3000
3001<h3>Step 1: Read in the data file</h3>
3002
3003<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3004text-indent:-.25in;mso-list:l4 level1 lfo9'><![if !supportLists]><span
3005style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3006style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3007the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3008mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3009minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
3010to read the data file into the current GSAS-II project. This read option is set
3011to read any of the powder data formats defined for GSAS (angles in <span
3012class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
3013the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3015mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
3016format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3017style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3018mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
3019format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
3020style='mso-spacerun:yes'>  </span>In those cases, you would change the file
3021directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
3022"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3023minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
3024class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3025"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3026minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
3027(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
3028Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
3029minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
3030style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3031mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3032minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
3033Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
3034downloaded the exercise files (recommended), then the </span><span
3035class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3036"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
3037Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
3038style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3039mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
3040minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
3041style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> entry
3042will bring you to the location where the files have been downloaded. (It is
3043also possible to download them manually from <a
3044href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3045In this case you will need to navigate to the download location manually.)<br>
3046For this tutorial you should see the data file in the file browser, but if
3047extensions on data files are not the expected ones, you may need to change the
3048file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
3049the desired file.</span></p>
3050
3051<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
3052auto;text-indent:-.25in;mso-list:l4 level1 lfo9'><![if !supportLists]><span
3053style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3054style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3055the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3056mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3057minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
3058mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3059minor-latin'> data</span> file in the first dialog and press <b
3060style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3061mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3062minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3063class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3064"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3065minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3066style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3067mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3068minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3069style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3070mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3071minor-latin'>Yes</span></b></span> button to proceed.</p>
3072
3073<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3074text-indent:-.25in;mso-list:l4 level1 lfo9'><![if !supportLists]><span
3075style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
3076style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
3077this data file does not define an instrument parameter file, a file dialog will
3078appear for you to select the correct instrument parameter file. Select <b
3079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3080mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3081minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
3082the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
3083style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3084mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
3085class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
3086style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3087mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3088minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3089
3090<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3091 id="Picture_x0020_27" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:195.75pt;
3092 height:207pt;visibility:visible;mso-wrap-style:square'>
3093 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3094</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3095src="SimpleMagnetic_files/image128.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3096
3097<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3098plot window will show the powder pattern</p>
3099
3100<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3101 id="Picture_x0020_28" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:447pt;
3102 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3103 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3104</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3105src="SimpleMagnetic_files/image129.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3106
3107<h3>Step 2: Select Limits </h3>
3108
3109<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3110data than we need, so it is helpful to cut down the range. Click on the <b
3111style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3112mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3113minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3114style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3115mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3116style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3117mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3118minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3119style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3120mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3121minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3122normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3123minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3124to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3125mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3126and <b style='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'>157.5</span></b>. Notice on the plot that the limit lines have
3129moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3130peak and the red upper limit is just below that last broad hump. You may also
3131drag the limit lines to the desired location or place them by a left mouse
3132click on a data point for the lower limit or a right click on a data point for
3133the upper limit.</p>
3134
3135<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3136 id="Picture_x0020_29" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:468pt;
3137 height:426pt;visibility:visible;mso-wrap-style:square'>
3138 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3139</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3140src="SimpleMagnetic_files/image130.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3141
3142<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3143La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub><o:p></o:p></h3>
3144
3145<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3146text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
3147style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3148style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3149the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3150mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3151minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3152information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3153option is set to read Crystallographic Information Files (CIF). Other submenu
3154items will read phase information in other formats.<span
3155style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3156Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3157normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3158minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3159mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3160style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3161menu entry to open this page and downloaded the exercise files (recommended),
3162then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3163style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3164mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3165minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3166normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3167minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3168mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3169Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3170location where the files have been downloaded. (It is also possible to download
3171them manually from <a
3172href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3173In this case you will need to navigate to the download location manually.)</span><o:p></o:p></p>
3174
3175<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3176text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
3177style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3178style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3179the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3180mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3181minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3183minor-latin'> data</span> file in the first dialog and press <b
3184style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3185mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3186minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3187class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3188"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3189minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3190style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3191mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3192minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3193style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3194mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3195minor-latin'>Yes</span></b></span> button to proceed. You will get the
3196opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3197normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3198minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3199to continue.<o:p></o:p></p>
3200
3201<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3202window; this connects the phase to the data so it can be used in subsequent</p>
3203
3204<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3205 id="Picture_x0020_46" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:210pt;
3206 height:168pt;visibility:visible;mso-wrap-style:square'>
3207 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3208</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3209src="SimpleMagnetic_files/image140.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3210
3211<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3212style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3213mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3214minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3215style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3216mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3217The General tab for the phase is shown next<br>
3218<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3219 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3220 visibility:visible;mso-wrap-style:square'>
3221 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3222</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3223src="SimpleMagnetic_files/image141.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3224
3225<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3226the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3227is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3228this case just as well as the standard setting so we can proceed without any
3229concern.</p>
3230
3231<h3>Step 4. Check powder pattern indexing<o:p></o:p></h3>
3232
3233<p class=MsoNormal>Here the objective is to determine how the reflection
3234positions generated from the chemical (“nuclear”) crystal structure lattice
3235match up with the peaks observed for this antiferromagnet. <o:p></o:p></p>
3236
3237<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3238style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3239mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3240List</span></b> from the tree entries under the histogram (begins with PWDR);
3241the Indexing controls will be shown<br>
3242<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3243 o:spid="_x0000_i1052" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3244 visibility:visible;mso-wrap-style:square'>
3245 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3246</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3247src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3248
3249<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3250can be use lattice parameters &amp; space groups to generate expected
3251reflection positions to check against the peaks in the powder pattern. Do <b
3252style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3253mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3254minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3255selection box will appear with only one choice. This was taken from the Phases
3256present in this project; there could be more than one depending on what you
3257loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3258style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3259mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3260menu item allows you to get lattice information from any one of the other phase
3261containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3262style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3263mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3264and the Indexing controls will be change</p>
3265
3266<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3267style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3268 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3269 visibility:visible;mso-wrap-style:square'>
3270 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3271</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3272src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3273style='mso-special-character:line-break'>
3274<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3275<![endif]></p>
3276
3277<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3278LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3279file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3280lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3281(P b n m).<o:p></o:p></p>
3282
3283<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3284the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3285mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3286minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3287after a short pause (while reflections are generated), the plot will show the
3288calculated reflection line positions. Zoom in on the lowest part of the pattern
3289to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3290 id="Picture_x0020_50" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:465.75pt;
3291 height:327pt;visibility:visible;mso-wrap-style:square'>
3292 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3293</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3294src="SimpleMagnetic_files/image146.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3295
3296<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3297that almost every observed peak is indexed; even the two weak peaks that are on
3298either side of the 1<sup>st</sup> strong peak. More about those later. There is
3299also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp; 67.4°2&#920;);
3300probably some contaminating minor phase. We’ll have to ignore them. Change the
3301space group to <span class=SpellE>Pbnm</span>; the indexing will change.</p>
3302
3303<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3304 id="Picture_x0020_51" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:468.75pt;
3305 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3306 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3307</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3308src="SimpleMagnetic_files/image148.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3309Then check the box <b style='mso-bidi-font-weight:normal'><span
3310style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3311mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3312class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3313the tab will be changed showing some more options<o:p></o:p></p>
3314
3315<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3316style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3317 o:spid="_x0000_i1048" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3318 visibility:visible;mso-wrap-style:square'>
3319 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3320</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3321src="SimpleMagnetic_files/image150.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3322
3323<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3324the sample is ferromagnetic, all the magnetic scattering could be expected to
3325coincide with the scattering from the chemical cell. There are no extra
3326reflections; making it difficult to discern which spin configuration is appropriate
3327without knowing the scattering from the chemical cell. Changing the spins will cause
3328the lowest index lines to be extinct (as antiferromagnetic selections are made);
3329these can be seen by moving the lower limit to below 10°2&#920;. The problem is
3330that they may have no intensity because of the moment directions, e.g. if only <span
3331class=SpellE>M<sub>x</sub></span> &#8800; 0, then all F<sub>h00</sub> (parallel
3332to the moment) will be zero even if allowed by the magnetic symmetry. Thus, we
3333will have to defer this testing until after we have a computed pattern from the
3334chemical cell and can compute some trial patterns from the magnetic cell.</p>
3335
3336<h3>Step 5. Make the magnetic phase<o:p></o:p></h3>
3337
3338<p class=MsoNormal>In the previous step we did not have to resort to any
3339doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
3340vector is zero (in case anyone asks!). To make the magnetic cell from the
3341chemical cell we will use the transform tool that is in GSAS-II in the General
3342tab for the chemical structure. That tab is<o:p></o:p></p>
3343
3344<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3345style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3346 o:spid="_x0000_i1047" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3347 visibility:visible;mso-wrap-style:square'>
3348 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3349</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3350src="SimpleMagnetic_files/image152.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3351
3352<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3353style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3354mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3355menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3356"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3357minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3358dialog box will appear with stuff needed to effect a cell transformation.<o:p></o:p></p>
3359
3360<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3361style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_54"
3362 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
3363 visibility:visible;mso-wrap-style:square'>
3364 <v:imagedata src="SimpleMagnetic_files/image153.png" o:title=""/>
3365</v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
3366src="SimpleMagnetic_files/image154.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
3367
3368<p class=MsoNormal>The order of operations for the transformation is given at
3369the top of the window; this was described in the 1<sup>st</sup> part of this tutorial.
3370We do want the new phase to be magnetic so press the <b style='mso-bidi-font-weight:
3371normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3372minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make
3373new phase magnetic</span></b> button; the dialog will be redrawn<o:p></o:p></p>
3374
3375<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3376style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55"
3377 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:210pt;height:249pt;
3378 visibility:visible;mso-wrap-style:square'>
3379 <v:imagedata src="SimpleMagnetic_files/image155.png" o:title=""/>
3380</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=332
3381src="SimpleMagnetic_files/image156.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
3382
3383<p class=MsoNormal>This allows one to select possible magnetic lattice
3384centering operations as given by the BNS nomenclature. This can be needed if
3385one had discovered a requirement of doubling a cell axis in the previous step
3386(e.g. a nonzero propagation vector). This is not required in this case and we
3387are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3388the magnetic cell that is used for the chemical cell. Leave the box at the
3389bottom about constraints checked as we want them to tie the two phases
3390together.<span style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:
3391normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3392minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3393to continue; a new popup will appear<o:p></o:p></p>
3394
3395<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3396style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3397 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3398 visibility:visible;mso-wrap-style:square'>
3399 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3400</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3401src="SimpleMagnetic_files/image158.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3402
3403<p class=MsoNormal>This allows one to reject certain atoms that are known to
3404not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3405style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3406mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3407to continue. A new phase will be created and the General tab for it will be
3408shown.<o:p></o:p></p>
3409
3410<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3411style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3412 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3413 visibility:visible;mso-wrap-style:square'>
3414 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3415</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3416src="SimpleMagnetic_files/image160.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3417
3418<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3419type is magnetic and there are magnetic spin operator selections part way down
3420the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3421g factor can be changed if needed and the phase only contains the <span
3422class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3423built linking the two phases together. Look at Constraints if you wish to see
3424them.<o:p></o:p></p>
3425
3426<h3>Step 6. Select spin configuration<o:p></o:p></h3>
3427
3428<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3429the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3431minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3432are shown</p>
3433
3434<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3435style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3436 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3437 visibility:visible;mso-wrap-style:square'>
3438 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3439</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3440src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3441
3442<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3443that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3444shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3445spin flip allows the site to have a magnetic moment. So the all “black”
3446configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3447symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3448normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3449minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3450(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3451mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3452minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3453style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3454mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3455class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3456the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3457that the inversion operation (#5) also has a spin inversion. This spin
3458arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3459it must be rejected.</p>
3460
3461<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3462style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3463 id="Picture_x0020_60" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:240pt;
3464 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3465 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3466</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3467src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3468
3469<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3470<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3472minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3473&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3474nonzero value.</p>
3475
3476<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3477style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3478 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3479 visibility:visible;mso-wrap-style:square'>
3480 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3481</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3482src="SimpleMagnetic_files/image196.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3483
3484<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3485you try other spin configurations this way, you will quickly see that an odd
3486number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3487centers with spin flips and all must be rejected on that basis leaving only
3488configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3489“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3490class=SpellE>brr</span>”) for which the inversion center does not have a spin
3491flip and thus can carry a magnetic moment. We will have to test each in turn,
3492moreover the moment direction also needs to be established (e.g. values of <span
3493class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3494
3495<h3>Step 7. Solving the magnetic structure - Trial and Error<o:p></o:p></h3>
3496
3497<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3498of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3499and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3500behavior if any are started at zero. So we must begin any test refinement with
3501nonzero moment components. We may discover later that some moment component is
3502nearly zero; it can then be set to zero and a hold placed on that value to
3503avoid the singularity. We will need to test each spin configuration in turn
3504&amp; then compare them to find the best one. To proceed select the <span
3505class=SpellE>the</span> magnetic phase and set the spins to “<span
3506class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3507"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3508minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3509style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3510mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3511minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3512normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3513minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3514tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3515"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3516minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3517class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3518"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3519minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3520style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3521mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3522minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3523normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3524minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3525this provides a suitable starting point. The default refinement is just scale
3526factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3527style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3528mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3529It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3530will look like</p>
3531
3532<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3533style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3534 o:spid="_x0000_i1039" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3535 visibility:visible;mso-wrap-style:square'>
3536 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3537</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3538src="SimpleMagnetic_files/image197.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3539
3540<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3541there is intensity mismatches at low angles because the magnetic structure is
3542incorrect, but there is also misfits due to peak position errors. We can refine
3543lattice parameters and sample position to address this. Select each phase in
3544turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3545"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3546minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3547<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3548mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3549minor-latin'>General</span></b> tab for each; the constraints connecting them
3550were built earlier by the Transform operation in GSAS-II. Next select <b
3551style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3552mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3553minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3554normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3555minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3556entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3557"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3558minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3559and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3560mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3561minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for refinement;
3562change <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3563mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3564minor-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
3565normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3566minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3567so the result is in microns. Now do <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'>Calculate/Refine</span></b>
3570again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3571style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3573minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3574normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3575minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3576Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3577name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3578mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3579minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3580class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3581refers to the <span class=SpellE>all black</span> configuration which we will
3582test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3583the spin configurations.</p>
3584
3585<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11'><![if !supportLists]><span
3586style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3587mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3588style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3589</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3590configuration – <span class=SpellE>Pbnm</span></h4>
3591
3592<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3593magnetic moment components to obtain the optimal values for the spin
3594configuration and thus the best fit. Select the magnetic phase and go to the <b
3595style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3596mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3597minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3598and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3599"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3600minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3601dialog. It should look like</p>
3602
3603<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3604 id="Picture_x0020_63" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
3605 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3606 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3607</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3608src="SimpleMagnetic_files/image198.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3609
3610<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3611style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3612mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3613from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3614and still a poor fit for the low angle reflections</p>
3615
3616<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3617 id="Picture_x0020_65" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
3618 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3619 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3620</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3621src="SimpleMagnetic_files/image199.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3622
3623<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3624are</p>
3625
3626<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3627 id="Picture_x0020_66" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:471pt;
3628 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3629 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3630</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3631src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3632
3633<p class=MsoNormal>So we test the next possibility.</p>
3634
3635<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11'><![if !supportLists]><span
3636style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3637mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3638style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3639</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3640configuration – <span class=SpellE>Pb’n’m</span><o:p></o:p></h4>
3641
3642<p class=MsoNormal>Since we want to be able to compare results, start a new
3643GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3644style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3645mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3646project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3647style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3648mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3649as…</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3650style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3651mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3652class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3653then your reference starting structure will be lost!). Then select the magnetic
3654phase and the General tab is displayed. Set the spin configuration to “<b
3655style='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'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3659mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3660<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3663Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3664"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3665minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3668minor-latin'>refine</span></b> flag to ‘<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'>M</span></b>’;
3671then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3672mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3673minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3674<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3675class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3676to the low angle peaks</p>
3677
3678<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3679 id="Picture_x0020_67" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:472.5pt;
3680 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3681 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3682</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3683src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3684
3685<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3686style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3687mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3688tab shows a very strong <span class=SpellE>Mz</span> component <span
3689class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3690class=SpellE>Mn</span> with the other two components near zero.</p>
3691
3692<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3693 id="Picture_x0020_68" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:472.5pt;
3694 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3695 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3696</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3697src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3698
3699<p class=MsoNormal>Let’s test the next one.</p>
3700
3701<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
3702style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3703mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3704style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3705</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3706configuration – <span class=SpellE>Pb’nm</span>’<o:p></o:p></h4>
3707
3708<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3709
3710<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3711style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3712mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3713minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3714normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3715minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3716project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3717the name <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'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3720the magnetic phase and the General tab is displayed. Set the spin configuration
3721to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3722mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3723minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3724style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3725mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3726<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3727style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3728mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3729Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3730"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3731minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3732style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3734minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3735style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3736mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3737then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3738mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3739minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3740poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3741model. The plot is very similar</p>
3742
3743<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3744 id="Picture_x0020_69" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:471.75pt;
3745 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3746 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3747</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3748src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3749
3750<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3753display shows a strong <span class=GramE>My</span> moment component with <span
3754class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3755
3756<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3757 id="Picture_x0020_70" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3758 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3759 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3760</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3761src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3762
3763<p class=MsoNormal>We should now check the last spin configuration.</p>
3764
3765<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
3766style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3767mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3768style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3769</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3770configuration – <span class=SpellE>Pbn’m</span>’<o:p></o:p></h4>
3771
3772<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3773style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3774mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3775minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3776normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3777minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3778project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3779the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3781minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3782the magnetic phase and the General tab is displayed. Set the spin configuration
3783to “<b style='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'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3786style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3787mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3788<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3789style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3790mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3791Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3792"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3793minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3794style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3795mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3796minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3797style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3799then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3800mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3801minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3802the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3803class=SpellE>rbr</span>” one. The plot is very similar<o:p></o:p></p>
3804
3805<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3806 id="Picture_x0020_71" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:474.75pt;
3807 height:333pt;visibility:visible;mso-wrap-style:square'>
3808 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3809</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3810src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3811
3812<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3813class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3814small.</p>
3815
3816<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3817 id="Picture_x0020_72" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:477pt;
3818 height:81pt;visibility:visible;mso-wrap-style:square'>
3819 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3820</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3821src="SimpleMagnetic_files/image207.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3822
3823<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3824
3825<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3826not correct, but which one of the other three is difficult to choose at present.
3827Let’s complete the refinement on each one and see where that leads. All that is
3828required is to add the remaining atom parameters (<b style='mso-bidi-font-weight:
3829normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3830minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
3831&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3832mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3833minor-latin'>U</span></b>). For each of the “<span class=SpellE>rrb</span>”, “<span
3834class=SpellE>rbr</span>” and “<span class=SpellE>brr</span>” models go to each
3835phase <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3837minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3838style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3840minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3841normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3842minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3843for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3844normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3845minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3846terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3847mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3848minor-latin'>6</span></b> for each; that will provide slight improvement as
3849well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3850"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3851minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3852each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3853model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3854model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3855model <span class=SpellE>Rwp</span>=7.591%.</p>
3856
3857<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3858class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3859class=GramE>My</span> component of the magnetic moment is quite close to zero (My
3860~0.2) for both. Set it to zero in both cases and add the hold on <b
3861style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3862mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3863minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3866minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3867Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3868mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3869minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3870for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3871for the “<span class=SpellE>brr</span>” model indicating a slight preference
3872for the latter. A very close look at the peak at 32.7°2&#920; gives some
3873indication of where this small difference in residual comes from (“<span
3874class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3875right).The plots are the square root of intensity and the weighted difference is
3876shown below. </p>
3877
3878<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3879 id="Picture_x0020_73" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:237.75pt;
3880 height:510.75pt;visibility:visible;mso-wrap-style:square'>
3881 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3882</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3883src="SimpleMagnetic_files/image215.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3884 id="Picture_x0020_74" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:239.25pt;
3885 height:510pt;visibility:visible;mso-wrap-style:square'>
3886 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3887</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3888src="SimpleMagnetic_files/image216.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3889
3890<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3891&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3892class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3893contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3894fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3895the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3896as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3897structure looks like</p>
3898
3899<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3900 id="Picture_x0020_75" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:474pt;
3901 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3902 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3903</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3904src="SimpleMagnetic_files/image217.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3905
3906<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3907arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3908=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3909x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3910slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3911put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011) at
391219.82°2&#920; thus confirming that the canting is apparently real.</p>
3913
3914<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.<o:p></o:p></p>
3915
3916<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3917
3918<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3919
3920</div>
3921
3922</body>
3923
3924</html>
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