source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm

Last change on this file was 4457, checked in by toby, 17 months ago

add data link to tutorials

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415  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/>
416  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
417  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
418  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
419  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
420  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
421  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
422  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
423  <w:LsdException Locked="false" Priority="34" QFormat="true"
424   Name="List Paragraph"/>
425  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
426  <w:LsdException Locked="false" Priority="30" QFormat="true"
427   Name="Intense Quote"/>
428  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
429  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
430  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
431  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
432  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
433  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
434  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
435  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
436  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
437  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
438  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
439  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
440  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
441  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
442  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
443  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
444  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
445  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
446  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
447  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
448  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
449  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
450  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
451  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
452  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
453  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
454  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
455  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
456  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
457  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
458  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
459  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
460  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
461  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
462  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
463  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
464  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
465  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
466  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
467  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
468  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
469  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
470  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
471  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
472  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
473  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
474  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
475  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
476  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
477  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
478  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
479  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
480  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
481  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
482  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
483  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
484  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
485  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
486  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
487  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
488  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
489  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
490  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
491  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
492  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
493  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
494  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
495  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
496  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
497  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
498  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
499  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
500  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
501  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
502  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
503  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
504  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
505  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
506  <w:LsdException Locked="false" Priority="19" QFormat="true"
507   Name="Subtle Emphasis"/>
508  <w:LsdException Locked="false" Priority="21" QFormat="true"
509   Name="Intense Emphasis"/>
510  <w:LsdException Locked="false" Priority="31" QFormat="true"
511   Name="Subtle Reference"/>
512  <w:LsdException Locked="false" Priority="32" QFormat="true"
513   Name="Intense Reference"/>
514  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
515  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
516   UnhideWhenUsed="true" Name="Bibliography"/>
517  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
518   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
519  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
520  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
521  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
522  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
523  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
524  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
525  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
526  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
527  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
528  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
529  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
530  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
531  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
532  <w:LsdException Locked="false" Priority="46"
533   Name="Grid Table 1 Light Accent 1"/>
534  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
535  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
536  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
537  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
538  <w:LsdException Locked="false" Priority="51"
539   Name="Grid Table 6 Colorful Accent 1"/>
540  <w:LsdException Locked="false" Priority="52"
541   Name="Grid Table 7 Colorful Accent 1"/>
542  <w:LsdException Locked="false" Priority="46"
543   Name="Grid Table 1 Light Accent 2"/>
544  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
545  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
546  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
547  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
548  <w:LsdException Locked="false" Priority="51"
549   Name="Grid Table 6 Colorful Accent 2"/>
550  <w:LsdException Locked="false" Priority="52"
551   Name="Grid Table 7 Colorful Accent 2"/>
552  <w:LsdException Locked="false" Priority="46"
553   Name="Grid Table 1 Light Accent 3"/>
554  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
555  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
556  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
557  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
558  <w:LsdException Locked="false" Priority="51"
559   Name="Grid Table 6 Colorful Accent 3"/>
560  <w:LsdException Locked="false" Priority="52"
561   Name="Grid Table 7 Colorful Accent 3"/>
562  <w:LsdException Locked="false" Priority="46"
563   Name="Grid Table 1 Light Accent 4"/>
564  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
565  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
566  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
567  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
568  <w:LsdException Locked="false" Priority="51"
569   Name="Grid Table 6 Colorful Accent 4"/>
570  <w:LsdException Locked="false" Priority="52"
571   Name="Grid Table 7 Colorful Accent 4"/>
572  <w:LsdException Locked="false" Priority="46"
573   Name="Grid Table 1 Light Accent 5"/>
574  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
575  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
576  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
577  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
578  <w:LsdException Locked="false" Priority="51"
579   Name="Grid Table 6 Colorful Accent 5"/>
580  <w:LsdException Locked="false" Priority="52"
581   Name="Grid Table 7 Colorful Accent 5"/>
582  <w:LsdException Locked="false" Priority="46"
583   Name="Grid Table 1 Light Accent 6"/>
584  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
585  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
586  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
587  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
588  <w:LsdException Locked="false" Priority="51"
589   Name="Grid Table 6 Colorful Accent 6"/>
590  <w:LsdException Locked="false" Priority="52"
591   Name="Grid Table 7 Colorful Accent 6"/>
592  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
593  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
594  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
595  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
596  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
597  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
598  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
599  <w:LsdException Locked="false" Priority="46"
600   Name="List Table 1 Light Accent 1"/>
601  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
602  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
603  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
604  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
605  <w:LsdException Locked="false" Priority="51"
606   Name="List Table 6 Colorful Accent 1"/>
607  <w:LsdException Locked="false" Priority="52"
608   Name="List Table 7 Colorful Accent 1"/>
609  <w:LsdException Locked="false" Priority="46"
610   Name="List Table 1 Light Accent 2"/>
611  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
612  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
613  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
614  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
615  <w:LsdException Locked="false" Priority="51"
616   Name="List Table 6 Colorful Accent 2"/>
617  <w:LsdException Locked="false" Priority="52"
618   Name="List Table 7 Colorful Accent 2"/>
619  <w:LsdException Locked="false" Priority="46"
620   Name="List Table 1 Light Accent 3"/>
621  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
622  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
623  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
624  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
625  <w:LsdException Locked="false" Priority="51"
626   Name="List Table 6 Colorful Accent 3"/>
627  <w:LsdException Locked="false" Priority="52"
628   Name="List Table 7 Colorful Accent 3"/>
629  <w:LsdException Locked="false" Priority="46"
630   Name="List Table 1 Light Accent 4"/>
631  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
632  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
633  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
634  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
635  <w:LsdException Locked="false" Priority="51"
636   Name="List Table 6 Colorful Accent 4"/>
637  <w:LsdException Locked="false" Priority="52"
638   Name="List Table 7 Colorful Accent 4"/>
639  <w:LsdException Locked="false" Priority="46"
640   Name="List Table 1 Light Accent 5"/>
641  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
642  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
643  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
644  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
645  <w:LsdException Locked="false" Priority="51"
646   Name="List Table 6 Colorful Accent 5"/>
647  <w:LsdException Locked="false" Priority="52"
648   Name="List Table 7 Colorful Accent 5"/>
649  <w:LsdException Locked="false" Priority="46"
650   Name="List Table 1 Light Accent 6"/>
651  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
652  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
653  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
654  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
655  <w:LsdException Locked="false" Priority="51"
656   Name="List Table 6 Colorful Accent 6"/>
657  <w:LsdException Locked="false" Priority="52"
658   Name="List Table 7 Colorful Accent 6"/>
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784        mso-style-link:"Heading 5 Char";
785        mso-margin-top-alt:auto;
786        margin-right:0in;
787        mso-margin-bottom-alt:auto;
788        margin-left:0in;
789        mso-pagination:widow-orphan;
790        mso-outline-level:5;
791        font-size:12.0pt;
792        font-family:"Times New Roman",serif;
793        mso-fareast-font-family:"Times New Roman";
794        mso-fareast-theme-font:minor-fareast;
795        color:#4F4FFF;
796        font-weight:bold;}
797p.MsoTitle, li.MsoTitle, div.MsoTitle
798        {mso-style-noshow:yes;
799        mso-style-priority:10;
800        mso-style-unhide:no;
801        mso-style-qformat:yes;
802        mso-style-link:"Title Char";
803        mso-style-next:Normal;
804        margin-top:0in;
805        margin-right:0in;
806        margin-bottom:15.0pt;
807        margin-left:0in;
808        mso-add-space:auto;
809        mso-pagination:widow-orphan;
810        border:none;
811        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
812        mso-border-bottom-themecolor:accent1;
813        padding:0in;
814        mso-padding-alt:0in 0in 4.0pt 0in;
815        font-size:26.0pt;
816        font-family:"Calibri Light",sans-serif;
817        mso-ascii-font-family:"Calibri Light";
818        mso-ascii-theme-font:major-latin;
819        mso-fareast-font-family:"Times New Roman";
820        mso-fareast-theme-font:major-fareast;
821        mso-hansi-font-family:"Calibri Light";
822        mso-hansi-theme-font:major-latin;
823        mso-bidi-font-family:"Times New Roman";
824        mso-bidi-theme-font:major-bidi;
825        color:#323E4F;
826        mso-themecolor:text2;
827        mso-themeshade:191;
828        letter-spacing:.25pt;
829        mso-font-kerning:14.0pt;}
830p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
831        {mso-style-noshow:yes;
832        mso-style-priority:10;
833        mso-style-unhide:no;
834        mso-style-qformat:yes;
835        mso-style-link:"Title Char";
836        mso-style-next:Normal;
837        mso-style-type:export-only;
838        margin:0in;
839        margin-bottom:.0001pt;
840        mso-add-space:auto;
841        mso-pagination:widow-orphan;
842        border:none;
843        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
844        mso-border-bottom-themecolor:accent1;
845        padding:0in;
846        mso-padding-alt:0in 0in 4.0pt 0in;
847        font-size:26.0pt;
848        font-family:"Calibri Light",sans-serif;
849        mso-ascii-font-family:"Calibri Light";
850        mso-ascii-theme-font:major-latin;
851        mso-fareast-font-family:"Times New Roman";
852        mso-fareast-theme-font:major-fareast;
853        mso-hansi-font-family:"Calibri Light";
854        mso-hansi-theme-font:major-latin;
855        mso-bidi-font-family:"Times New Roman";
856        mso-bidi-theme-font:major-bidi;
857        color:#323E4F;
858        mso-themecolor:text2;
859        mso-themeshade:191;
860        letter-spacing:.25pt;
861        mso-font-kerning:14.0pt;}
862p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
863        {mso-style-noshow:yes;
864        mso-style-priority:10;
865        mso-style-unhide:no;
866        mso-style-qformat:yes;
867        mso-style-link:"Title Char";
868        mso-style-next:Normal;
869        mso-style-type:export-only;
870        margin:0in;
871        margin-bottom:.0001pt;
872        mso-add-space:auto;
873        mso-pagination:widow-orphan;
874        border:none;
875        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
876        mso-border-bottom-themecolor:accent1;
877        padding:0in;
878        mso-padding-alt:0in 0in 4.0pt 0in;
879        font-size:26.0pt;
880        font-family:"Calibri Light",sans-serif;
881        mso-ascii-font-family:"Calibri Light";
882        mso-ascii-theme-font:major-latin;
883        mso-fareast-font-family:"Times New Roman";
884        mso-fareast-theme-font:major-fareast;
885        mso-hansi-font-family:"Calibri Light";
886        mso-hansi-theme-font:major-latin;
887        mso-bidi-font-family:"Times New Roman";
888        mso-bidi-theme-font:major-bidi;
889        color:#323E4F;
890        mso-themecolor:text2;
891        mso-themeshade:191;
892        letter-spacing:.25pt;
893        mso-font-kerning:14.0pt;}
894p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
895        {mso-style-noshow:yes;
896        mso-style-priority:10;
897        mso-style-unhide:no;
898        mso-style-qformat:yes;
899        mso-style-link:"Title Char";
900        mso-style-next:Normal;
901        mso-style-type:export-only;
902        margin-top:0in;
903        margin-right:0in;
904        margin-bottom:15.0pt;
905        margin-left:0in;
906        mso-add-space:auto;
907        mso-pagination:widow-orphan;
908        border:none;
909        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
910        mso-border-bottom-themecolor:accent1;
911        padding:0in;
912        mso-padding-alt:0in 0in 4.0pt 0in;
913        font-size:26.0pt;
914        font-family:"Calibri Light",sans-serif;
915        mso-ascii-font-family:"Calibri Light";
916        mso-ascii-theme-font:major-latin;
917        mso-fareast-font-family:"Times New Roman";
918        mso-fareast-theme-font:major-fareast;
919        mso-hansi-font-family:"Calibri Light";
920        mso-hansi-theme-font:major-latin;
921        mso-bidi-font-family:"Times New Roman";
922        mso-bidi-theme-font:major-bidi;
923        color:#323E4F;
924        mso-themecolor:text2;
925        mso-themeshade:191;
926        letter-spacing:.25pt;
927        mso-font-kerning:14.0pt;}
928a:link, span.MsoHyperlink
929        {mso-style-noshow:yes;
930        mso-style-priority:99;
931        color:blue;
932        text-decoration:underline;
933        text-underline:single;}
934a:visited, span.MsoHyperlinkFollowed
935        {mso-style-noshow:yes;
936        mso-style-priority:99;
937        color:purple;
938        text-decoration:underline;
939        text-underline:single;}
940p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
941        {mso-style-noshow:yes;
942        mso-style-priority:99;
943        mso-style-link:"Document Map Char";
944        margin:0in;
945        margin-bottom:.0001pt;
946        mso-pagination:widow-orphan;
947        font-size:8.0pt;
948        font-family:"Tahoma",sans-serif;
949        mso-fareast-font-family:"Times New Roman";
950        mso-fareast-theme-font:minor-fareast;}
951p
952        {mso-style-noshow:yes;
953        mso-style-priority:99;
954        mso-margin-top-alt:auto;
955        margin-right:0in;
956        mso-margin-bottom-alt:auto;
957        margin-left:0in;
958        mso-pagination:widow-orphan;
959        font-size:12.0pt;
960        font-family:"Times New Roman",serif;
961        mso-fareast-font-family:"Times New Roman";
962        mso-fareast-theme-font:minor-fareast;}
963pre
964        {mso-style-noshow:yes;
965        mso-style-priority:99;
966        mso-style-link:"HTML Preformatted Char";
967        margin:0in;
968        margin-bottom:.0001pt;
969        mso-pagination:widow-orphan;
970        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
971        font-size:10.0pt;
972        font-family:"Courier New";
973        mso-fareast-font-family:"Times New Roman";}
974p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
975        {mso-style-noshow:yes;
976        mso-style-priority:99;
977        mso-style-link:"Balloon Text Char";
978        margin:0in;
979        margin-bottom:.0001pt;
980        mso-pagination:widow-orphan;
981        font-size:8.0pt;
982        font-family:"Tahoma",sans-serif;
983        mso-fareast-font-family:"Times New Roman";
984        mso-fareast-theme-font:minor-fareast;}
985span.MsoPlaceholderText
986        {mso-style-noshow:yes;
987        mso-style-priority:99;
988        mso-style-unhide:no;
989        color:gray;}
990p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
991        {mso-style-noshow:yes;
992        mso-style-priority:1;
993        mso-style-unhide:no;
994        mso-style-qformat:yes;
995        mso-style-parent:"";
996        margin:0in;
997        margin-bottom:.0001pt;
998        mso-pagination:widow-orphan;
999        font-size:12.0pt;
1000        font-family:"Times New Roman",serif;
1001        mso-fareast-font-family:"Times New Roman";
1002        mso-fareast-theme-font:minor-fareast;}
1003p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1004        {mso-style-noshow:yes;
1005        mso-style-priority:34;
1006        mso-style-unhide:no;
1007        mso-style-qformat:yes;
1008        margin-top:0in;
1009        margin-right:0in;
1010        margin-bottom:0in;
1011        margin-left:.5in;
1012        margin-bottom:.0001pt;
1013        mso-add-space:auto;
1014        mso-pagination:widow-orphan;
1015        font-size:12.0pt;
1016        font-family:"Times New Roman",serif;
1017        mso-fareast-font-family:"Times New Roman";
1018        mso-fareast-theme-font:minor-fareast;}
1019p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1020        {mso-style-noshow:yes;
1021        mso-style-priority:34;
1022        mso-style-unhide:no;
1023        mso-style-qformat:yes;
1024        mso-style-type:export-only;
1025        margin-top:0in;
1026        margin-right:0in;
1027        margin-bottom:0in;
1028        margin-left:.5in;
1029        margin-bottom:.0001pt;
1030        mso-add-space:auto;
1031        mso-pagination:widow-orphan;
1032        font-size:12.0pt;
1033        font-family:"Times New Roman",serif;
1034        mso-fareast-font-family:"Times New Roman";
1035        mso-fareast-theme-font:minor-fareast;}
1036p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1037        {mso-style-noshow:yes;
1038        mso-style-priority:34;
1039        mso-style-unhide:no;
1040        mso-style-qformat:yes;
1041        mso-style-type:export-only;
1042        margin-top:0in;
1043        margin-right:0in;
1044        margin-bottom:0in;
1045        margin-left:.5in;
1046        margin-bottom:.0001pt;
1047        mso-add-space:auto;
1048        mso-pagination:widow-orphan;
1049        font-size:12.0pt;
1050        font-family:"Times New Roman",serif;
1051        mso-fareast-font-family:"Times New Roman";
1052        mso-fareast-theme-font:minor-fareast;}
1053p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1054        {mso-style-noshow:yes;
1055        mso-style-priority:34;
1056        mso-style-unhide:no;
1057        mso-style-qformat:yes;
1058        mso-style-type:export-only;
1059        margin-top:0in;
1060        margin-right:0in;
1061        margin-bottom:0in;
1062        margin-left:.5in;
1063        margin-bottom:.0001pt;
1064        mso-add-space:auto;
1065        mso-pagination:widow-orphan;
1066        font-size:12.0pt;
1067        font-family:"Times New Roman",serif;
1068        mso-fareast-font-family:"Times New Roman";
1069        mso-fareast-theme-font:minor-fareast;}
1070span.MsoIntenseReference
1071        {mso-style-priority:32;
1072        mso-style-unhide:no;
1073        mso-style-qformat:yes;
1074        font-variant:small-caps;
1075        color:#ED7D31;
1076        mso-themecolor:accent2;
1077        letter-spacing:.25pt;
1078        font-weight:bold;
1079        text-decoration:underline;
1080        text-underline:single;}
1081span.Heading1Char
1082        {mso-style-name:"Heading 1 Char";
1083        mso-style-priority:9;
1084        mso-style-unhide:no;
1085        mso-style-locked:yes;
1086        mso-style-link:"Heading 1";
1087        mso-ansi-font-size:24.0pt;
1088        mso-bidi-font-size:24.0pt;
1089        font-family:"Times New Roman",serif;
1090        mso-ascii-font-family:"Times New Roman";
1091        mso-fareast-font-family:"Times New Roman";
1092        mso-fareast-theme-font:minor-fareast;
1093        mso-hansi-font-family:"Times New Roman";
1094        mso-bidi-font-family:"Times New Roman";
1095        mso-font-kerning:18.0pt;
1096        font-weight:bold;}
1097span.Heading2Char
1098        {mso-style-name:"Heading 2 Char";
1099        mso-style-noshow:yes;
1100        mso-style-priority:9;
1101        mso-style-unhide:no;
1102        mso-style-locked:yes;
1103        mso-style-link:"Heading 2";
1104        mso-ansi-font-size:18.0pt;
1105        mso-bidi-font-size:18.0pt;
1106        font-family:"Times New Roman",serif;
1107        mso-ascii-font-family:"Times New Roman";
1108        mso-fareast-font-family:"Times New Roman";
1109        mso-fareast-theme-font:minor-fareast;
1110        mso-hansi-font-family:"Times New Roman";
1111        mso-bidi-font-family:"Times New Roman";
1112        font-weight:bold;}
1113span.Heading3Char
1114        {mso-style-name:"Heading 3 Char";
1115        mso-style-noshow:yes;
1116        mso-style-priority:9;
1117        mso-style-unhide:no;
1118        mso-style-locked:yes;
1119        mso-style-link:"Heading 3";
1120        mso-ansi-font-size:13.5pt;
1121        mso-bidi-font-size:13.5pt;
1122        font-family:"Times New Roman",serif;
1123        mso-ascii-font-family:"Times New Roman";
1124        mso-fareast-font-family:"Times New Roman";
1125        mso-fareast-theme-font:minor-fareast;
1126        mso-hansi-font-family:"Times New Roman";
1127        mso-bidi-font-family:"Times New Roman";
1128        font-weight:bold;}
1129span.Heading4Char
1130        {mso-style-name:"Heading 4 Char";
1131        mso-style-noshow:yes;
1132        mso-style-priority:9;
1133        mso-style-unhide:no;
1134        mso-style-locked:yes;
1135        mso-style-link:"Heading 4";
1136        mso-ansi-font-size:13.0pt;
1137        mso-bidi-font-size:13.0pt;
1138        font-family:"Calibri Light",sans-serif;
1139        mso-ascii-font-family:"Calibri Light";
1140        mso-ascii-theme-font:major-latin;
1141        mso-fareast-font-family:"Times New Roman";
1142        mso-fareast-theme-font:major-fareast;
1143        mso-hansi-font-family:"Calibri Light";
1144        mso-hansi-theme-font:major-latin;
1145        mso-bidi-font-family:"Times New Roman";
1146        mso-bidi-theme-font:major-bidi;
1147        color:#5B9BD5;
1148        mso-themecolor:accent1;
1149        font-weight:bold;
1150        font-style:italic;}
1151span.Heading5Char
1152        {mso-style-name:"Heading 5 Char";
1153        mso-style-noshow:yes;
1154        mso-style-priority:9;
1155        mso-style-unhide:no;
1156        mso-style-locked:yes;
1157        mso-style-link:"Heading 5";
1158        mso-ansi-font-size:12.0pt;
1159        mso-bidi-font-size:12.0pt;
1160        font-family:"Times New Roman",serif;
1161        mso-ascii-font-family:"Times New Roman";
1162        mso-fareast-font-family:"Times New Roman";
1163        mso-fareast-theme-font:minor-fareast;
1164        mso-hansi-font-family:"Times New Roman";
1165        mso-bidi-font-family:"Times New Roman";
1166        color:#4F4FFF;
1167        font-weight:bold;}
1168span.HTMLPreformattedChar
1169        {mso-style-name:"HTML Preformatted Char";
1170        mso-style-noshow:yes;
1171        mso-style-priority:99;
1172        mso-style-unhide:no;
1173        mso-style-locked:yes;
1174        mso-style-link:"HTML Preformatted";
1175        font-family:"Courier New";
1176        mso-ascii-font-family:"Courier New";
1177        mso-fareast-font-family:"Times New Roman";
1178        mso-hansi-font-family:"Courier New";
1179        mso-bidi-font-family:"Courier New";}
1180p.msonormal0, li.msonormal0, div.msonormal0
1181        {mso-style-name:msonormal;
1182        mso-style-noshow:yes;
1183        mso-style-priority:99;
1184        mso-style-unhide:no;
1185        mso-margin-top-alt:auto;
1186        margin-right:0in;
1187        mso-margin-bottom-alt:auto;
1188        margin-left:0in;
1189        mso-pagination:widow-orphan;
1190        font-size:12.0pt;
1191        font-family:"Times New Roman",serif;
1192        mso-fareast-font-family:"Times New Roman";
1193        mso-fareast-theme-font:minor-fareast;}
1194span.TitleChar
1195        {mso-style-name:"Title Char";
1196        mso-style-priority:10;
1197        mso-style-unhide:no;
1198        mso-style-locked:yes;
1199        mso-style-link:Title;
1200        mso-ansi-font-size:26.0pt;
1201        mso-bidi-font-size:26.0pt;
1202        font-family:"Calibri Light",sans-serif;
1203        mso-ascii-font-family:"Calibri Light";
1204        mso-ascii-theme-font:major-latin;
1205        mso-fareast-font-family:"Times New Roman";
1206        mso-fareast-theme-font:major-fareast;
1207        mso-hansi-font-family:"Calibri Light";
1208        mso-hansi-theme-font:major-latin;
1209        mso-bidi-font-family:"Times New Roman";
1210        mso-bidi-theme-font:major-bidi;
1211        color:#323E4F;
1212        mso-themecolor:text2;
1213        mso-themeshade:191;
1214        letter-spacing:.25pt;
1215        mso-font-kerning:14.0pt;}
1216span.DocumentMapChar
1217        {mso-style-name:"Document Map Char";
1218        mso-style-noshow:yes;
1219        mso-style-priority:99;
1220        mso-style-unhide:no;
1221        mso-style-locked:yes;
1222        mso-style-link:"Document Map";
1223        mso-ansi-font-size:8.0pt;
1224        mso-bidi-font-size:8.0pt;
1225        font-family:"Tahoma",sans-serif;
1226        mso-ascii-font-family:Tahoma;
1227        mso-fareast-font-family:"Times New Roman";
1228        mso-fareast-theme-font:minor-fareast;
1229        mso-hansi-font-family:Tahoma;
1230        mso-bidi-font-family:Tahoma;}
1231span.BalloonTextChar
1232        {mso-style-name:"Balloon Text Char";
1233        mso-style-noshow:yes;
1234        mso-style-priority:99;
1235        mso-style-unhide:no;
1236        mso-style-locked:yes;
1237        mso-style-link:"Balloon Text";
1238        mso-ansi-font-size:8.0pt;
1239        mso-bidi-font-size:8.0pt;
1240        font-family:"Tahoma",sans-serif;
1241        mso-ascii-font-family:Tahoma;
1242        mso-fareast-font-family:"Times New Roman";
1243        mso-fareast-theme-font:minor-fareast;
1244        mso-hansi-font-family:Tahoma;
1245        mso-bidi-font-family:Tahoma;}
1246span.SpellE
1247        {mso-style-name:"";
1248        mso-spl-e:yes;}
1249span.GramE
1250        {mso-style-name:"";
1251        mso-gram-e:yes;}
1252.MsoChpDefault
1253        {mso-style-type:export-only;
1254        mso-default-props:yes;
1255        font-size:10.0pt;
1256        mso-ansi-font-size:10.0pt;
1257        mso-bidi-font-size:10.0pt;
1258        font-family:"Calibri",sans-serif;
1259        mso-ascii-font-family:Calibri;
1260        mso-ascii-theme-font:minor-latin;
1261        mso-fareast-font-family:Calibri;
1262        mso-fareast-theme-font:minor-latin;
1263        mso-hansi-font-family:Calibri;
1264        mso-hansi-theme-font:minor-latin;
1265        mso-bidi-font-family:"Times New Roman";
1266        mso-bidi-theme-font:minor-bidi;}
1267@page WordSection1
1268        {size:8.5in 11.0in;
1269        margin:1.0in 1.0in 1.0in 1.0in;
1270        mso-header-margin:.5in;
1271        mso-footer-margin:.5in;
1272        mso-paper-source:0;}
1273div.WordSection1
1274        {page:WordSection1;}
1275 /* List Definitions */
1276 @list l0
1277        {mso-list-id:15860155;
1278        mso-list-type:hybrid;
1279        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1280@list l0:level1
1281        {mso-level-tab-stop:none;
1282        mso-level-number-position:left;
1283        margin-left:.75in;
1284        text-indent:-.25in;}
1285@list l0:level2
1286        {mso-level-number-format:alpha-lower;
1287        mso-level-tab-stop:none;
1288        mso-level-number-position:left;
1289        margin-left:1.25in;
1290        text-indent:-.25in;}
1291@list l0:level3
1292        {mso-level-number-format:roman-lower;
1293        mso-level-tab-stop:none;
1294        mso-level-number-position:right;
1295        margin-left:1.75in;
1296        text-indent:-9.0pt;}
1297@list l0:level4
1298        {mso-level-tab-stop:none;
1299        mso-level-number-position:left;
1300        margin-left:2.25in;
1301        text-indent:-.25in;}
1302@list l0:level5
1303        {mso-level-number-format:alpha-lower;
1304        mso-level-tab-stop:none;
1305        mso-level-number-position:left;
1306        margin-left:2.75in;
1307        text-indent:-.25in;}
1308@list l0:level6
1309        {mso-level-number-format:roman-lower;
1310        mso-level-tab-stop:none;
1311        mso-level-number-position:right;
1312        margin-left:3.25in;
1313        text-indent:-9.0pt;}
1314@list l0:level7
1315        {mso-level-tab-stop:none;
1316        mso-level-number-position:left;
1317        margin-left:3.75in;
1318        text-indent:-.25in;}
1319@list l0:level8
1320        {mso-level-number-format:alpha-lower;
1321        mso-level-tab-stop:none;
1322        mso-level-number-position:left;
1323        margin-left:4.25in;
1324        text-indent:-.25in;}
1325@list l0:level9
1326        {mso-level-number-format:roman-lower;
1327        mso-level-tab-stop:none;
1328        mso-level-number-position:right;
1329        margin-left:4.75in;
1330        text-indent:-9.0pt;}
1331@list l1
1332        {mso-list-id:608973138;
1333        mso-list-type:hybrid;
1334        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1335@list l1:level1
1336        {mso-level-tab-stop:none;
1337        mso-level-number-position:left;
1338        margin-left:.25in;
1339        text-indent:-.25in;}
1340@list l1:level2
1341        {mso-level-number-format:alpha-lower;
1342        mso-level-tab-stop:none;
1343        mso-level-number-position:left;
1344        margin-left:.75in;
1345        text-indent:-.25in;}
1346@list l1:level3
1347        {mso-level-number-format:roman-lower;
1348        mso-level-tab-stop:none;
1349        mso-level-number-position:right;
1350        margin-left:1.25in;
1351        text-indent:-9.0pt;}
1352@list l1:level4
1353        {mso-level-tab-stop:none;
1354        mso-level-number-position:left;
1355        margin-left:1.75in;
1356        text-indent:-.25in;}
1357@list l1:level5
1358        {mso-level-number-format:alpha-lower;
1359        mso-level-tab-stop:none;
1360        mso-level-number-position:left;
1361        margin-left:2.25in;
1362        text-indent:-.25in;}
1363@list l1:level6
1364        {mso-level-number-format:roman-lower;
1365        mso-level-tab-stop:none;
1366        mso-level-number-position:right;
1367        margin-left:2.75in;
1368        text-indent:-9.0pt;}
1369@list l1:level7
1370        {mso-level-tab-stop:none;
1371        mso-level-number-position:left;
1372        margin-left:3.25in;
1373        text-indent:-.25in;}
1374@list l1:level8
1375        {mso-level-number-format:alpha-lower;
1376        mso-level-tab-stop:none;
1377        mso-level-number-position:left;
1378        margin-left:3.75in;
1379        text-indent:-.25in;}
1380@list l1:level9
1381        {mso-level-number-format:roman-lower;
1382        mso-level-tab-stop:none;
1383        mso-level-number-position:right;
1384        margin-left:4.25in;
1385        text-indent:-9.0pt;}
1386@list l2
1387        {mso-list-id:724838487;
1388        mso-list-type:hybrid;
1389        mso-list-template-ids:-1805223932 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1390@list l2:level1
1391        {mso-level-tab-stop:none;
1392        mso-level-number-position:left;
1393        text-indent:-.25in;}
1394@list l2:level2
1395        {mso-level-number-format:alpha-lower;
1396        mso-level-tab-stop:none;
1397        mso-level-number-position:left;
1398        text-indent:-.25in;}
1399@list l2:level3
1400        {mso-level-number-format:roman-lower;
1401        mso-level-tab-stop:none;
1402        mso-level-number-position:right;
1403        text-indent:-9.0pt;}
1404@list l2:level4
1405        {mso-level-tab-stop:none;
1406        mso-level-number-position:left;
1407        text-indent:-.25in;}
1408@list l2:level5
1409        {mso-level-number-format:alpha-lower;
1410        mso-level-tab-stop:none;
1411        mso-level-number-position:left;
1412        text-indent:-.25in;}
1413@list l2:level6
1414        {mso-level-number-format:roman-lower;
1415        mso-level-tab-stop:none;
1416        mso-level-number-position:right;
1417        text-indent:-9.0pt;}
1418@list l2:level7
1419        {mso-level-tab-stop:none;
1420        mso-level-number-position:left;
1421        text-indent:-.25in;}
1422@list l2:level8
1423        {mso-level-number-format:alpha-lower;
1424        mso-level-tab-stop:none;
1425        mso-level-number-position:left;
1426        text-indent:-.25in;}
1427@list l2:level9
1428        {mso-level-number-format:roman-lower;
1429        mso-level-tab-stop:none;
1430        mso-level-number-position:right;
1431        text-indent:-9.0pt;}
1432@list l3
1433        {mso-list-id:974749577;
1434        mso-list-type:hybrid;
1435        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1436@list l3:level1
1437        {mso-level-tab-stop:none;
1438        mso-level-number-position:left;
1439        margin-left:.75in;
1440        text-indent:-.25in;}
1441@list l3:level2
1442        {mso-level-number-format:alpha-lower;
1443        mso-level-tab-stop:none;
1444        mso-level-number-position:left;
1445        margin-left:1.25in;
1446        text-indent:-.25in;}
1447@list l3:level3
1448        {mso-level-number-format:roman-lower;
1449        mso-level-tab-stop:none;
1450        mso-level-number-position:right;
1451        margin-left:1.75in;
1452        text-indent:-9.0pt;}
1453@list l3:level4
1454        {mso-level-tab-stop:none;
1455        mso-level-number-position:left;
1456        margin-left:2.25in;
1457        text-indent:-.25in;}
1458@list l3:level5
1459        {mso-level-number-format:alpha-lower;
1460        mso-level-tab-stop:none;
1461        mso-level-number-position:left;
1462        margin-left:2.75in;
1463        text-indent:-.25in;}
1464@list l3:level6
1465        {mso-level-number-format:roman-lower;
1466        mso-level-tab-stop:none;
1467        mso-level-number-position:right;
1468        margin-left:3.25in;
1469        text-indent:-9.0pt;}
1470@list l3:level7
1471        {mso-level-tab-stop:none;
1472        mso-level-number-position:left;
1473        margin-left:3.75in;
1474        text-indent:-.25in;}
1475@list l3:level8
1476        {mso-level-number-format:alpha-lower;
1477        mso-level-tab-stop:none;
1478        mso-level-number-position:left;
1479        margin-left:4.25in;
1480        text-indent:-.25in;}
1481@list l3:level9
1482        {mso-level-number-format:roman-lower;
1483        mso-level-tab-stop:none;
1484        mso-level-number-position:right;
1485        margin-left:4.75in;
1486        text-indent:-9.0pt;}
1487@list l4
1488        {mso-list-id:1479684003;
1489        mso-list-type:hybrid;
1490        mso-list-template-ids:1678017270 -1895020378 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1491@list l4:level1
1492        {mso-level-tab-stop:none;
1493        mso-level-number-position:left;
1494        margin-left:.25in;
1495        text-indent:-.25in;}
1496@list l4:level2
1497        {mso-level-number-format:alpha-lower;
1498        mso-level-tab-stop:none;
1499        mso-level-number-position:left;
1500        margin-left:.75in;
1501        text-indent:-.25in;}
1502@list l4:level3
1503        {mso-level-number-format:roman-lower;
1504        mso-level-tab-stop:none;
1505        mso-level-number-position:right;
1506        margin-left:1.25in;
1507        text-indent:-9.0pt;}
1508@list l4:level4
1509        {mso-level-tab-stop:none;
1510        mso-level-number-position:left;
1511        margin-left:1.75in;
1512        text-indent:-.25in;}
1513@list l4:level5
1514        {mso-level-number-format:alpha-lower;
1515        mso-level-tab-stop:none;
1516        mso-level-number-position:left;
1517        margin-left:2.25in;
1518        text-indent:-.25in;}
1519@list l4:level6
1520        {mso-level-number-format:roman-lower;
1521        mso-level-tab-stop:none;
1522        mso-level-number-position:right;
1523        margin-left:2.75in;
1524        text-indent:-9.0pt;}
1525@list l4:level7
1526        {mso-level-tab-stop:none;
1527        mso-level-number-position:left;
1528        margin-left:3.25in;
1529        text-indent:-.25in;}
1530@list l4:level8
1531        {mso-level-number-format:alpha-lower;
1532        mso-level-tab-stop:none;
1533        mso-level-number-position:left;
1534        margin-left:3.75in;
1535        text-indent:-.25in;}
1536@list l4:level9
1537        {mso-level-number-format:roman-lower;
1538        mso-level-tab-stop:none;
1539        mso-level-number-position:right;
1540        margin-left:4.25in;
1541        text-indent:-9.0pt;}
1542@list l5
1543        {mso-list-id:1494641284;
1544        mso-list-type:hybrid;
1545        mso-list-template-ids:1178630220 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1546@list l5:level1
1547        {mso-level-tab-stop:none;
1548        mso-level-number-position:left;
1549        margin-left:.25in;
1550        text-indent:-.25in;}
1551@list l5:level2
1552        {mso-level-number-format:alpha-lower;
1553        mso-level-tab-stop:none;
1554        mso-level-number-position:left;
1555        margin-left:.75in;
1556        text-indent:-.25in;}
1557@list l5:level3
1558        {mso-level-number-format:roman-lower;
1559        mso-level-tab-stop:none;
1560        mso-level-number-position:right;
1561        margin-left:1.25in;
1562        text-indent:-9.0pt;}
1563@list l5:level4
1564        {mso-level-tab-stop:none;
1565        mso-level-number-position:left;
1566        margin-left:1.75in;
1567        text-indent:-.25in;}
1568@list l5:level5
1569        {mso-level-number-format:alpha-lower;
1570        mso-level-tab-stop:none;
1571        mso-level-number-position:left;
1572        margin-left:2.25in;
1573        text-indent:-.25in;}
1574@list l5:level6
1575        {mso-level-number-format:roman-lower;
1576        mso-level-tab-stop:none;
1577        mso-level-number-position:right;
1578        margin-left:2.75in;
1579        text-indent:-9.0pt;}
1580@list l5:level7
1581        {mso-level-tab-stop:none;
1582        mso-level-number-position:left;
1583        margin-left:3.25in;
1584        text-indent:-.25in;}
1585@list l5:level8
1586        {mso-level-number-format:alpha-lower;
1587        mso-level-tab-stop:none;
1588        mso-level-number-position:left;
1589        margin-left:3.75in;
1590        text-indent:-.25in;}
1591@list l5:level9
1592        {mso-level-number-format:roman-lower;
1593        mso-level-tab-stop:none;
1594        mso-level-number-position:right;
1595        margin-left:4.25in;
1596        text-indent:-9.0pt;}
1597@list l6
1598        {mso-list-id:2054574863;
1599        mso-list-type:hybrid;
1600        mso-list-template-ids:-1794201240 2114096650 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1601@list l6:level1
1602        {mso-level-tab-stop:none;
1603        mso-level-number-position:left;
1604        text-indent:-.25in;}
1605@list l6:level2
1606        {mso-level-number-format:alpha-lower;
1607        mso-level-tab-stop:none;
1608        mso-level-number-position:left;
1609        text-indent:-.25in;}
1610@list l6:level3
1611        {mso-level-number-format:roman-lower;
1612        mso-level-tab-stop:none;
1613        mso-level-number-position:right;
1614        text-indent:-9.0pt;}
1615@list l6:level4
1616        {mso-level-tab-stop:none;
1617        mso-level-number-position:left;
1618        text-indent:-.25in;}
1619@list l6:level5
1620        {mso-level-number-format:alpha-lower;
1621        mso-level-tab-stop:none;
1622        mso-level-number-position:left;
1623        text-indent:-.25in;}
1624@list l6:level6
1625        {mso-level-number-format:roman-lower;
1626        mso-level-tab-stop:none;
1627        mso-level-number-position:right;
1628        text-indent:-9.0pt;}
1629@list l6:level7
1630        {mso-level-tab-stop:none;
1631        mso-level-number-position:left;
1632        text-indent:-.25in;}
1633@list l6:level8
1634        {mso-level-number-format:alpha-lower;
1635        mso-level-tab-stop:none;
1636        mso-level-number-position:left;
1637        text-indent:-.25in;}
1638@list l6:level9
1639        {mso-level-number-format:roman-lower;
1640        mso-level-tab-stop:none;
1641        mso-level-number-position:right;
1642        text-indent:-9.0pt;}
1643ol
1644        {margin-bottom:0in;}
1645ul
1646        {margin-bottom:0in;}
1647-->
1648</style>
1649<!--[if gte mso 10]>
1650<style>
1651 /* Style Definitions */
1652 table.MsoNormalTable
1653        {mso-style-name:"Table Normal";
1654        mso-tstyle-rowband-size:0;
1655        mso-tstyle-colband-size:0;
1656        mso-style-noshow:yes;
1657        mso-style-priority:99;
1658        mso-style-parent:"";
1659        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1660        mso-para-margin:0in;
1661        mso-para-margin-bottom:.0001pt;
1662        mso-pagination:widow-orphan;
1663        font-size:10.0pt;
1664        font-family:"Calibri",sans-serif;
1665        mso-ascii-font-family:Calibri;
1666        mso-ascii-theme-font:minor-latin;
1667        mso-hansi-font-family:Calibri;
1668        mso-hansi-theme-font:minor-latin;
1669        mso-bidi-font-family:"Times New Roman";
1670        mso-bidi-theme-font:minor-bidi;}
1671</style>
1672<![endif]--><!--[if gte mso 9]><xml>
1673 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1674</xml><![endif]--><!--[if gte mso 9]><xml>
1675 <o:shapelayout v:ext="edit">
1676  <o:idmap v:ext="edit" data="1"/>
1677 </o:shapelayout></xml><![endif]-->
1678</head>
1679
1680<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1681
1682<div class=WordSection1>
1683
1684<h1>Simple Magnetic Structures in GSAS-II </h1>
1685
1686<P><BL>
1687  <LI><b>A video version of this tutorial is available at <a
1688href="https://anl.box.com/v/SimpleMagnetic" target="_blank">https://anl.box.com/v/SimpleMagnetic</a></b>
1689 <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
1690</BL></P><P></P>
1691
1692<h2>Introduction</h2>
1693
1694<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1695structure factor consists of two non-interacting components.</p>
1696
1697<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1698
1699<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1700 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1701 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1702 <v:stroke joinstyle="miter"/>
1703 <v:formulas>
1704  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1705  <v:f eqn="sum @0 1 0"/>
1706  <v:f eqn="sum 0 0 @1"/>
1707  <v:f eqn="prod @2 1 2"/>
1708  <v:f eqn="prod @3 21600 pixelWidth"/>
1709  <v:f eqn="prod @3 21600 pixelHeight"/>
1710  <v:f eqn="sum @0 0 1"/>
1711  <v:f eqn="prod @6 1 2"/>
1712  <v:f eqn="prod @7 21600 pixelWidth"/>
1713  <v:f eqn="sum @8 21600 0"/>
1714  <v:f eqn="prod @7 21600 pixelHeight"/>
1715  <v:f eqn="sum @10 21600 0"/>
1716 </v:formulas>
1717 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1718 <o:lock v:ext="edit" aspectratio="t"/>
1719</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1099" type="#_x0000_t75"
1720 style='width:261pt;height:37.5pt;visibility:visible;mso-wrap-style:square'>
1721 <v:imagedata src="SimpleMagnetic_files/image001.png" o:title=""/>
1722</v:shape><![endif]--><![if !vml]><img border=0 width=348 height=50
1723src="SimpleMagnetic_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1724
1725<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1726not polarized and there is only elastic scattering. The first term is the
1727ordinary nuclear structure factor found for all crystalline materials and the
1728second is the magnetic scattering. Note that the result is a sum of squares
1729implying that the nuclear and magnetic scattering intensities are summed to
1730give the total that is measured in a magnetic powder diffraction experiment.
1731This allows us to model the structure as two separate crystalline phases; one
1732consists of the arrangement of all the atoms in the crystal structure described
1733with a conventional unit cell and space group (the chemical or sometimes
1734&quot;nuclear&quot; structure), and the other contains only the magnetic atoms
1735in a perhaps different unit cell with a magnetic space group to describe the
1736atom and magnetic moment arrangement (the magnetic structure). Needless to say
1737the magnetic ions only have one set of positions, both phases must describe the
1738same atomic arrangement; positions of the magnetic ions will be linked, as
1739needed, by constraints between the phases in order to maintain this
1740arrangement.</p>
1741
1742<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1743
1744<p class=MsoNormal>The magnetic scattering component has two factors</p>
1745
1746<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1747
1748<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1749 id="Picture_x0020_2" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:103.5pt;
1750 height:48pt;visibility:visible;mso-wrap-style:square'>
1751 <v:imagedata src="SimpleMagnetic_files/image002.png" o:title=""/>
1752</v:shape><![endif]--><![if !vml]><img border=0 width=138 height=64
1753src="SimpleMagnetic_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1754
1755<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1756is a scalar containing the magnetic form factor (<span class=SpellE><i
1757style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1758moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1759a scaling factor ~0.539x10<sup>-12</sup> cm and is on the same scale as the
1760normal neutron scattering lengths. Thus, magnetic scattering intensities are
1761similar to those from the chemical structure. The first term (<span
1762class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1763depends on the projection of the magnetic moment onto the scattering vector for
1764the reflection. If the scattering vector (unit vector <span class=SpellE><b
1765style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1766to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1767then the magnetic scattering intensity is zero and is large if the vectors are
1768perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1769the structure by examining the observed magnetic intensities of low index
1770reflections.</p>
1771
1772<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1773
1774<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1775magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1776is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1777strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1778cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1779ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1780were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1781providing the data).</p>
1782
1783<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1784
1785<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1786
1787<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1788
1789<h3>Step 1: Read in the data file</h3>
1790
1791<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1792text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1793style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1794style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1795the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1796mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1797minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1798to read the data file into the current GSAS-II project. This read option is set
1799to read any of the powder data formats defined for GSAS (angles in <span
1800class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1801the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1802style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1803mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1804format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1805style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1806mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1807format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1808style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1809Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1810normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1811minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1812mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1813style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1814menu entry to open this page and downloaded the exercise files (recommended),
1815then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1817mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1818minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1819normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1820minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1821mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1822Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1823location where the files have been downloaded. (It is also possible to download
1824them manually from <a
1825href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1826In this case you will need to navigate to the download location manually.)<br>
1827For this tutorial you should see the data file in the file browser, but if
1828extensions on data files are not the expected ones, you may need to change the
1829file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1830the desired file.</span></p>
1831
1832<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1833auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1834style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1835style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1836the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1838minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1840minor-latin'> data</span> file in the first dialog and press <b
1841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1843minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1844class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1845"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1846minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1847style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1848mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1849minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1852minor-latin'>Yes</span></b></span> button to proceed.</p>
1853
1854<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1855text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1856style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1857style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1858this data file does not define an instrument parameter file, a file dialog will
1859appear for you to select the correct instrument parameter file. Select <b
1860style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1861mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1862minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1863the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1864style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1865mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1866class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1867style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1868mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1869minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1870
1871<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1872 o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1873 visibility:visible;mso-wrap-style:square'>
1874 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1875</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1876src="SimpleMagnetic_files/image037.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1877
1878<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1879powder pattern</p>
1880
1881<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1882 id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:359.25pt;
1883 height:307.5pt;visibility:visible;mso-wrap-style:square'>
1884 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1885</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=410
1886src="SimpleMagnetic_files/image047.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1887
1888<h3>Step 2: Select Limits </h3>
1889
1890<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1891data than we need, so it is helpful to cut down the range and one probably
1892doesn’t want to use the two very broad peaks at the upper end of the pattern as
1893they don’t contain much information for the magnetic structure. One also should
1894be careful in selecting the lower limit especially for magnetic structure
1895studies as a small peak may be hidden at low angles that can decisively
1896determine a magnetic structure (there are none in this example, but this issue
1897will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1898normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1899minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1900item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1901"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1902data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1903style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1904mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1905set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1906normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1907minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1908and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1909style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1910mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1911to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1912mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1913<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1915minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1916to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1917and the red upper limit is just below that last two broad peaks. You may also
1918drag the limit lines to the desired location or place them by a left mouse
1919click on a data point for the lower limit or a right click on a data point for
1920the upper limit. The plot should look like</p>
1921
1922<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1923 id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:5in;
1924 height:308.25pt;visibility:visible;mso-wrap-style:square'>
1925 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1926</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=411
1927src="SimpleMagnetic_files/image051.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1928
1929<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1930
1931<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1932text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1933style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1934style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1935the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1936mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1937minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1938information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1939option is set to read Crystallographic Information Files (CIF). Other submenu
1940items will read phase information in other formats.<span
1941style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1942Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1943normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1944minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1945mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1946style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1947menu entry to open this page and downloaded the exercise files (recommended),
1948then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1949style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1950mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1951minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1952normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1953minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1954mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1955Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1956location where the files have been downloaded. (It is also possible to download
1957them manually from <a
1958href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1959In this case you will need to navigate to the download location manually.)</span></p>
1960
1961<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1962auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1963style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1964style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1965the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1966mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1967minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1968mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1969minor-latin'> data</span> file in the first dialog and press <b
1970style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1972minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1973class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1974"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1975minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1976style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1977mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1978minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1981minor-latin'>Yes</span></b></span> button to proceed. You will get the
1982opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1983normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1984minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1985to continue.</p>
1986
1987<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1988auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1989style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1990style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1991is the histogram selection window; this connects the phase to the data so it
1992can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1993
1994<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1995auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1996 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
1997 visibility:visible;mso-wrap-style:square'>
1998 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
1999</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2000src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2001
2002<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2003the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2005mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2006and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2007mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2008minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2009<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2010 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:340.5pt;height:175.5pt;
2011 visibility:visible;mso-wrap-style:square'>
2012 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2013</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=234
2014src="SimpleMagnetic_files/image078.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2015
2016<h3>Step 4. Check powder pattern indexing</h3>
2017
2018<p class=MsoNormal>Here the objective is to determine how the reflection
2019positions generated from the chemical (“nuclear”) crystal structure lattice
2020match up with the peaks observed for this antiferromagnet. </p>
2021
2022<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2023text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2024style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2025style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2026<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2027mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2028minor-latin'>Unit Cells List</span></b> from the tree entries under the
2029histogram (begins with PWDR); the Indexing controls will be shown<br>
2030<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2031 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:341.25pt;height:122.25pt;
2032 visibility:visible;mso-wrap-style:square'>
2033 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2034</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=163
2035src="SimpleMagnetic_files/image080.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2036
2037<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2038auto'>This can use lattice parameters &amp; space groups to generate expected reflection
2039positions to check against the peaks in the powder pattern. </p>
2040
2041<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2042auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2043style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2044style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2045could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2046&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2047lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2048style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2049mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2050Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2051appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2052style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2053mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2054This was taken from the Phases present in this project; there could be more
2055than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2056normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2057minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2058Index/Refine/Import</span></b> menu item allows you to get lattice information
2059from any one of the other phase containing files known to GSAS-II. 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'>OK</span></b> and the Indexing controls will be change<br>
2063<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_76"
2064 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:345pt;height:109.5pt;
2065 visibility:visible;mso-wrap-style:square'>
2066 <v:imagedata src="SimpleMagnetic_files/image084.png" o:title=""/>
2067</v:shape><![endif]--><![if !vml]><img border=0 width=460 height=146
2068src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_76"><![endif]></span><br>
2069showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
2070class=SpellE>cif</span> file. Note that the space group is set to that of the space
2071group for LaMnO<sub>3</sub> (P n m a) and the lines will reflect the extinction
2072rules for this space group. </p>
2073
2074<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2075auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2076style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2077style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2078the space group to <b style='mso-bidi-font-weight:normal'><span
2079style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2080mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m <span
2081class=SpellE>m</span> <span class=SpellE>m</span></span></b> to see all the
2082lines for this lattice (near the bottom of the pull down); the indexing will
2083immediately change<br style='mso-special-character:line-break'>
2084<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
2085<![endif]></p>
2086
2087<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2088auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2089 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:342pt;height:293.25pt;
2090 visibility:visible;mso-wrap-style:square'>
2091 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2092</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=391
2093src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2094
2095<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2096auto'>This is the reflection set for the <span class=SpellE>Bravais</span><span
2097style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2098lattice <span class=SpellE>Pmmm</span> which includes reflections that may be
2099space group extinct and/or magnetically extinct. N.B., a reflection that is
2100extinct due to the chemical structure space group could still be allowed for
2101magnetic scattering.</span></p>
2102
2103<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2104auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2105style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2106style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2107in on the lowest part of the pattern to see details of the indexing<br>
2108<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2109 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:340.5pt;height:291.75pt;
2110 visibility:visible;mso-wrap-style:square'>
2111 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2112</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=389
2113src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2114
2115<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2116auto'>Note that every observed peak is indexed (unfortunately the peak at
2117~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2118calculated lines that straddle it).</p>
2119
2120<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2121auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2122style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2123style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2124the space group back to <b style='mso-bidi-font-weight:normal'><span
2125style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2126mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m n a</span></b>
2127(near the bottom of the pull down); the indexing will immediately change</p>
2128
2129<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2130auto'><span style='mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape
2131 id="Picture_x0020_12" o:spid="_x0000_i1088" type="#_x0000_t75" style='width:342pt;
2132 height:293.25pt;visibility:visible;mso-wrap-style:square'>
2133 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2134</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=391
2135src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2136Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2137indexed; this is likely to be a <span class=GramE>magnetic</span> only peak as
2138expected from an antiferromagnet; there is another at ~34.4°2&#920;. Reset the
2139space group to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2140"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2141minor-latin;mso-bidi-theme-font:minor-latin'>P m <span class=SpellE>m</span> <span
2142class=SpellE>m</span></span></b> and put the cursor on these two in turn; a
2143popup box will tell you they are the (0,1,0) and (0,1,2) reflections. The two
2144straddling the contaminating peak are the (1<span class=GramE>,0,0</span>) and
2145(0,0,1) reflections; they may be magnetically extinct. There are others that
2146show for <span class=SpellE>Pmmm</span> but vanish for <span class=SpellE>Pnma</span>
2147and have no visible intensity. We don’t know yet if they are magnetically
2148allowed or are zero because of the magnetic moment direction.</p>
2149
2150<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2151auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2152style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2153style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2154the space group to <b style='mso-bidi-font-weight:normal'><span
2155style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2156mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2157the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2158normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2159minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2160the tab will be changed showing some more options</p>
2161
2162<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2163auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2164 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:339.75pt;height:123pt;
2165 visibility:visible;mso-wrap-style:square'>
2166 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2167</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=164
2168src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2169
2170<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2171auto'><span class=GramE>and</span> the powder indexing lines will also change
2172showing every line to be indexed for the magnetic space group “P n m a”.
2173However there are other spin selections (8 in all!) that might be possible. We
2174have to introduce some “time reversal” operations (or “spin flips”). These are
2175given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2176style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2177mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2178or “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2179mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2180minor-latin'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2181(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2182style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2183mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2184minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2185style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2186mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2187for each; each time the plot will show the allowed reflections. Unfortunately
2188this is not very definitive for selecting the magnetic space group; 4 choices
2189will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2190class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2191class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2192class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2193to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2194reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2195choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2196If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2197style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2198mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2199style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2200mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2201minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2202appear showing the magnetic symmetry operators with spin inversion ones in red.
2203For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2204operators are</p>
2205
2206<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2207auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2208 o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2209 visibility:visible;mso-wrap-style:square'>
2210 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2211</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2212src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2213
2214<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2215auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2216(e.g. brb) are</p>
2217
2218<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2219auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2220 o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2221 visibility:visible;mso-wrap-style:square'>
2222 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2223</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2224src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2225
2226<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2227is worthwhile noticing that the inversion operator (-1) is red in the latter
2228but not in the former since an atom at an inversion center cannot have a
2229magnetic moment if there is also spin inversion. More about this later. One
2230other point is that certain space groups (e.g. P 2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>)
2231only allow an even number of spin inversions; GSAS-II will always enforce this
2232by setting the spin flags accordingly, so getting a desired arrangement might
2233take a bit of trial-and-error selection to get what you want. Press <b
2234style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2235mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2236minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2237choice we have to examine what happens to the atoms for each choice. In some
2238cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2239a magnetic moment so it must be rejected. We will try this in the next step. </p>
2240
2241<h3>Step 5. Make the magnetic phase</h3>
2242
2243<p class=MsoNormal>In the previous step we did not have to resort to any
2244doubling of a cell axis to explain the suite of magnetic reflections, so the
2245propagation vector is zero (we will see this in later magnetic tutorials). To
2246make the magnetic cell from the chemical cell we will use the transform tool
2247that is in GSAS-II in the General tab for the chemical structure. That tab is</p>
2248
2249<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2250 id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:359.25pt;
2251 height:177pt;visibility:visible;mso-wrap-style:square'>
2252 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2253</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=236
2254src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2255
2256<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2257style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2258mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2259menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2260"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2261minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2262dialog box will appear with stuff needed to effect a cell transformation.</p>
2263
2264<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2265 id="Picture_x0020_78" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2266 height:315pt;visibility:visible;mso-wrap-style:square'>
2267 <v:imagedata src="SimpleMagnetic_files/image097.png" o:title=""/>
2268</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
2269src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
2270
2271<p class=MsoNormal>The order of operations for the transformation is given at
2272the top of the window; the U vector permits applying an origin shift to the
2273atom coordinates before the transformation and the V vector is for an origin
2274shift after the transformation. The lattice parameters are transformed by
2275changing the metric tensor via</p>
2276
2277<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2278
2279<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2280
2281<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2282
2283<p class=MsoNormal>The atoms positions are transformed via</p>
2284
2285<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2286
2287<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2288
2289<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2290
2291<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2292transformation matrix. The anisotropic thermal parameters are transformed via</p>
2293
2294<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2295
2296<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2297class=GramE>(</span>M)</p>
2298
2299<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2300
2301<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2302transformations for e.g. swapping axes. In this case we are not transforming
2303the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2304are not shifting the origin so U &amp; V are zeros. We do want the new phase to
2305be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2306style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2307mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2308phase magnetic</span></b> button; the dialog will be redrawn</p>
2309
2310<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2311 id="Picture_x0020_79" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:296.25pt;
2312 height:348pt;visibility:visible;mso-wrap-style:square'>
2313 <v:imagedata src="SimpleMagnetic_files/image098.png" o:title=""/>
2314</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=464
2315src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2316
2317<p class=MsoNormal>This allows one to select possible magnetic spin inversions
2318and lattice centering operations as given by the BNS nomenclature. This can be
2319needed if one had discovered a requirement of doubling a cell axis in the
2320previous step (e.g. a nonzero propagation vector). This is not required in this
2321case and we are using the space group (<span class=SpellE>Pnma</span>) for the
2322magnetic cell; we will be setting the spins (<span class=SpellE>mx<span
2323class=GramE>,my,mz</span></span>) later as well. Leave the box at the bottom
2324about constraints checked as we want them to tie the two phases together.<span
2325style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:normal'><span
2326style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2327mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2328to continue; a new popup will appear</p>
2329
2330<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2331 id="Picture_x0020_80" o:spid="_x0000_i1081" type="#_x0000_t75" style='width:258pt;
2332 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2333 <v:imagedata src="SimpleMagnetic_files/image099.png" o:title=""/>
2334</v:shape><![endif]--><![if !vml]><img border=0 width=344 height=123
2335src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2336
2337<p class=MsoNormal>You see the magnetic atom position, allowed <span
2338class=SpellE>magntic</span> moments and magnetic site symmetry.</p>
2339
2340<p class=MsoNormal>This allows one to reject certain atoms that are known to
2341not be magnetic; press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2343mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
2344to continue. A new phase will be created and the General tab for it will be shown.</p>
2345
2346<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2347 id="_x0000_i1080" type="#_x0000_t75" style='width:357pt;height:206.25pt;
2348 visibility:visible;mso-wrap-style:square'>
2349 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2350</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=275
2351src="SimpleMagnetic_files/image090.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2352
2353<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2354type is magnetic and there are magnetic spin operator selections part way down
2355the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2356changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2357To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2358normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2359minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2360from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2361
2362<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2363 id="Picture_x0020_81" o:spid="_x0000_i1079" type="#_x0000_t75" style='width:360.75pt;
2364 height:153.75pt;visibility:visible;mso-wrap-style:square'>
2365 <v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2366</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=205
2367src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
2368
2369<p class=MsoNormal>This shows all the possible required constraints between the
2370chemical structure and the magnetic one (the ones for <span class=SpellE>U<sub>ij</sub></span>
2371are not generated). The first two are for the <span class=SpellE>Mn</span>
2372atom; only the <span class=SpellE>Uiso</span> one is probably necessary for
2373this analysis but the other one will do no harm. The last three tie the
2374lattices together. Select the <span class=SpellE><b style='mso-bidi-font-weight:
2375normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2376minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Histgram</span></b></span><b
2377style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2378mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2379minor-latin'>/Phase</span></b> tab</p>
2380
2381<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2382 id="Picture_x0020_22" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:361.5pt;
2383 height:130.5pt;visibility:visible;mso-wrap-style:square'>
2384 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2385</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=174
2386src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2387
2388<p class=MsoNormal>This gives the constraints between the two phases for scale
2389factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2390terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2391was modeled that way. If you want to use one of the more complex sample
2392broadening models, you will have to revisit this tab and put in the appropriate
2393entries to tie those parameters together.</p>
2394
2395<h3>Step 6. Select spin configuration</h3>
2396
2397<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2398consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2399class=SpellE>Pnm’a</span> (there was also the possibility of <span
2400class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2401to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2402class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2403style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2404mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2405for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2406style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2407mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2408the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2409normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2410minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2411tab; it will show</p>
2412
2413<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2414 id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:358.5pt;
2415 height:85.5pt;visibility:visible;mso-wrap-style:square'>
2416 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2417</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=114
2418src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2419
2420<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2421class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2422indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2423atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2424is marked as -1’ indicating an inversion center with spin inversion; this
2425precludes a magnetic moment. So we need to try the other choice, <span
2426class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2427style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2428mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2429tab and change the <b style='mso-bidi-font-weight:normal'><span
2430style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2431mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2432<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2433mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2434minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2435normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2436minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2437spin operators to “<b style='mso-bidi-font-weight:normal'><span
2438style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2439mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2440“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2441mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2442minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2443style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2444mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2445respectively. The tab will refresh at each change. When done it should look
2446like</p>
2447
2448<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2449 id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:5in;
2450 height:177.75pt;visibility:visible;mso-wrap-style:square'>
2451 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2452</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=237
2453src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2454
2455<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2456The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2457mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2458minor-latin'>Atoms</span></b> tab now shows</p>
2459
2460<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2461 id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:358.5pt;
2462 height:93pt;visibility:visible;mso-wrap-style:square'>
2463 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2464</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=124
2465src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2466
2467<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2468moment components, because the site symmetry is -1 which allows a magnetic
2469moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2470moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2471and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2472because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2473normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2474minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2475spins?</span></b> button to show the operators), leaving only <span
2476class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2477Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2478the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2479we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2480save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2481style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2482mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2483
2484<h3>Step 7. Solving the magnetic structure</h3>
2485
2486<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2487style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2488mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2489style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2490</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2491
2492<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2493consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2494but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2495My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2496(the 010) is magnetic and strong, it is likely that the value of <span
2497class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2498making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2499style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2500mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2501item from the GSAS-II tree; it will show the constraints generated when the
2502magnetic phase was made</p>
2503
2504<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2505 id="Picture_x0020_82" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:363.75pt;
2506 height:154.5pt;visibility:visible;mso-wrap-style:square'>
2507 <v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2508</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=206
2509src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
2510
2511<p class=MsoNormal>Under the <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'>Edit <span
2514class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2515style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2516mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2517minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2518
2519<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2520 id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2521 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2522 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2523</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2524src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2525
2526<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2527normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2528minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2529class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2530normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2531minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2532The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2533for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2534
2535<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2536 id="Picture_x0020_83" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:360.75pt;
2537 height:180pt;visibility:visible;mso-wrap-style:square'>
2538 <v:imagedata src="SimpleMagnetic_files/image042.png" o:title=""/>
2539</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=240
2540src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_83"><![endif]></span></p>
2541
2542<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2543normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2544minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2545<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2546normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2547minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2548tab; you should see</p>
2549
2550<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2551 id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2552 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2553 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2554</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2555src="SimpleMagnetic_files/image108.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2556
2557<p class=MsoNormal>The least squares will not begin a refinement of <span
2558class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2559since either +/- values are equally possible; the result will be a singularity.
2560So these values must be offset so set them to <b style='mso-bidi-font-weight:
2561normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2562minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2563each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2564style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2565mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2566Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2567mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2568minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2569to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2570
2571<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2572 id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:359.25pt;
2573 height:329.25pt;visibility:visible;mso-wrap-style:square'>
2574 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2575</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=439
2576src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2577
2578<p class=MsoNormal>There does not appear to be any calculated magnetic
2579intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2580shows that some intensity was obtained, but clearly not enough.</p>
2581
2582<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2583 id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:358.5pt;
2584 height:329.25pt;visibility:visible;mso-wrap-style:square'>
2585 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2586</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=439
2587src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2588
2589<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2590squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2591to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2592mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2593minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2594style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2595mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2596The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2597the low angle portion will show a much better fit.</p>
2598
2599<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2600 id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:359.25pt;
2601 height:330pt;visibility:visible;mso-wrap-style:square'>
2602 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2603</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=440
2604src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2605
2606<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2607refinement still needs to be done, we’ll do that in the next step after we test
2608the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2611minor-latin'>LaMnO3 try1</span></b>).</p>
2612
2613<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2614style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2615mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2616style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2617</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2618
2619<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2620style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2621mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2622file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2623normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2624minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2625<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2626General tab will be shown</p>
2627
2628<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2629 id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:360.75pt;
2630 height:204pt;visibility:visible;mso-wrap-style:square'>
2631 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2632</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=272
2633src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2634
2635<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2636normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2637minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2638for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2639normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2640minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2641tab</p>
2642
2643<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2644 id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:358.5pt;
2645 height:1in;visibility:visible;mso-wrap-style:square'>
2646 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2647</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=96
2648src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2649
2650<p class=MsoNormal>Again, one can make the same argument that since the 010
2651reflection is large then <span class=GramE>My</span> should be zero. Set <span
2652class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2653"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2654minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2655class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2656"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2657minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2658then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2659"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2660minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2661hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2662mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2663minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2664style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2666minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2667style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2668mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2669from the main menu to do a Rietveld refinement. It converges to <span
2670class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2671model at the same step. The low angle portion of the powder pattern shows</p>
2672
2673<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2674 id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:357.75pt;
2675 height:328.5pt;visibility:visible;mso-wrap-style:square'>
2676 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2677</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=438
2678src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2679
2680<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2681but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2682&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2683refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2684normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2685minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2686and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2687"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2688minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2689residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2690portion will show a much better fit which is very similar, but slightly poorer
2691than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2692examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2693same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2694need 2 instances of GSAS-II running to do this)</p>
2695
2696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2697 id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:357.75pt;
2698 height:147pt;visibility:visible;mso-wrap-style:square'>
2699 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2700</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=196
2701src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2702
2703<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2704 id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:357.75pt;
2705 height:138pt;visibility:visible;mso-wrap-style:square'>
2706 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2707</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=184
2708src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2709
2710<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
271134.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2712and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2713class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2714is selected as probably correct. NB: neither model produced any intensity for
2715the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2716contaminating phase; we can either ignore it or exclude it in the final
2717refinements.</p>
2718
2719<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2720for LaMnO<sub>3</sub></h3>
2721
2722<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2723style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2724mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2725try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2726model for the magnetic structure, and look at the powder pattern to decide how
2727to proceed to complete the refinement.</p>
2728
2729<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2730 id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:359.25pt;
2731 height:312.75pt;visibility:visible;mso-wrap-style:square'>
2732 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2733</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=417
2734src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2735
2736<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2737parameters and sample position need to be refined. It is important to remember
2738that if a parameter in one phase is varied then the corresponding one in the
2739other phase must also be varied, otherwise GSAS-II will report the error and
2740refuse to attempt the refinement. To set refinement of the lattice parameters,
2741bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2742"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2743minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2744phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2745style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2746mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2747cell</span></b> box for the lattice parameters. Then select <b
2748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2750minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2751
2752<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2753 id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2754 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2755 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2756</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2757src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2758
2759<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2760style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2761Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2762"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2763minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2764style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2765mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2766minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2767the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2768"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2769minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2770style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2772minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2773Also, it would appear that the instrument parameters do not adequately describe
2774the anisotropic broadening of the lowest angle reflection so we will need to
2775include that. Select <b style='mso-bidi-font-weight:normal'><span
2776style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2777mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2778Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2779normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2780minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2781Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2782style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2783mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2784until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2785change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2786~6.6% with a nice clean plot</p>
2787
2788<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2789 id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:357.75pt;
2790 height:311.25pt;visibility:visible;mso-wrap-style:square'>
2791 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2792</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=415
2793src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2794
2795<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2796parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2797"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2798minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2799style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2800mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2801minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase, double click
2802the refine column heading and select <b style='mso-bidi-font-weight:normal'><span
2803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2804mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2805&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2806mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2807minor-latin'>U.</span></b> This will add these parameters as allowed by
2808symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2809style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2810mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2811tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2812mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2813minor-latin'>La <span class=SpellE>Mn</span> O3 mag</span></b> and double click
2814the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2815style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2816mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2817&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2818mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2819minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2820class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2821in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2822style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2823mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2824from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2825mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2826minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2827style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2828mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2829minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2831mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2832until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2833a plot that is hardly different from the previous one. If you press the ‘<b
2834style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2835mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2836minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2837the weighted difference curve below the plot</p>
2838
2839<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2840 id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:5in;
2841 height:307.5pt;visibility:visible;mso-wrap-style:square'>
2842 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2843</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=410
2844src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2845
2846<p class=MsoNormal>This curve shows a couple of peaks which are from some contaminating
2847phase, but otherwise the fluctuations are mostly within 2<span
2848style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2849moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2852minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2853zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2854"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2855minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2856<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2857mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2858minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2859style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2860mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2861minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2862refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2863was a valid assumption.</p>
2864
2865<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2866
2867<p class=MsoNormal>To draw the magnetic structure select the <b
2868style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2869mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2870minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2871have a single line matching that of the Atoms table with a few extra columns.</p>
2872
2873<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2874 id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:359.25pt;
2875 height:75pt;visibility:visible;mso-wrap-style:square'>
2876 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2877</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=100
2878src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2879
2880<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2881
2882<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2883atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2884style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2885mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2886style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2887mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2888minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2889entries</p>
2890
2891<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2892 id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:5in;
2893 height:2in;visibility:visible;mso-wrap-style:square'>
2894 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2895</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=192
2896src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2897
2898<p class=MsoNormal>The plot will show the unit cell contents of <span
2899class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2900in layers along the b-axis with the <span class=GramE>moments</span>
2901antiparallel from one layer to the next. Some are red indicating that a spin
2902inversion operation was applied for that atom moment.</p>
2903
2904<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2905 id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:360.75pt;
2906 height:303.75pt;visibility:visible;mso-wrap-style:square'>
2907 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2908</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=405
2909src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2910
2911<p class=MsoNormal>This completes this tutorial; you can save the project if
2912you wish &amp; close GSAS-II.</p>
2913
2914<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2915
2916<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2917profoundly changed by addition of Ca in place of some of the La; in this case
2918ferromagnetic ordering apparently was obtained. This tutorial will investigate
2919that from neutron powder data collected at 50K on the same instrument as the
2920first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2921Start GSAS-II if you have not done so already.</p>
2922
2923<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2924
2925<h3>Step 1: Read in the data file</h3>
2926
2927<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2928text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2929style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2930style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2931the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2933minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2934to read the data file into the current GSAS-II project. This read option is set
2935to read any of the powder data formats defined for GSAS (angles in <span
2936class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2937the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2938style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2939mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2940format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2941style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2942mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2943format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2944style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
2945Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
2946normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2947minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2948mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
2949style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2950menu entry to open this page and downloaded the exercise files (recommended),
2951then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2952style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2953mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2954minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
2955normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2956minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
2957mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
2958Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
2959location where the files have been downloaded. (It is also possible to download
2960them manually from <a
2961href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
2962In this case you will need to navigate to the download location manually.)<br>
2963For this tutorial you should see the data file in the file browser, but if
2964extensions on data files are not the expected ones, you may need to change the
2965file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2966the desired file.</span></p>
2967
2968<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2969auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2970style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2971style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2972the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2973mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2974minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2975mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2976minor-latin'> data</span> file in the first dialog and press <b
2977style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2978mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2979minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2980class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2981"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2982minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2985minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2986style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2987mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2988minor-latin'>Yes</span></b></span> button to proceed.</p>
2989
2990<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2991text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2992style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2993style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2994this data file does not define an instrument parameter file, a file dialog will
2995appear for you to select the correct instrument parameter file. Select <b
2996style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2998minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2999the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
3000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3001mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
3002class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
3003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3005minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3006
3007<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3008 id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
3009 height:207pt;visibility:visible;mso-wrap-style:square'>
3010 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3011</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3012src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3013
3014<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3015plot window will show the powder pattern</p>
3016
3017<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3018 id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:341.25pt;
3019 height:311.25pt;visibility:visible;mso-wrap-style:square'>
3020 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3021</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=415
3022src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3023
3024<h3>Step 2: Select Limits </h3>
3025
3026<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3027data than we need, so it is helpful to cut down the range. Click on the <b
3028style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3030minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3031style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3032mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3033style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3035minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3036style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3037mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3038minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3039normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3040minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3041to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3042mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3043and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3045minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3046moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3047peak (at ~20°2&#920;) and the red upper limit is just below that last broad
3048hump. You may also drag the limit lines to the desired location or place them
3049by a left mouse click on a data point for the lower limit or a right click on a
3050data point for the upper limit.</p>
3051
3052<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3053 id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:358.5pt;
3054 height:327pt;visibility:visible;mso-wrap-style:square'>
3055 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3056</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=436
3057src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3058
3059<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3060La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3061
3062<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3063text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3064style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3065style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3066the <b style='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'>Import/Phase/from CIF file</span></b> menu item to read the phase
3069information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3070option is set to read Crystallographic Information Files (CIF). Other submenu
3071items will read phase information in other formats.<span
3072style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3073Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3074normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3075minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3076mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3077style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3078menu entry to open this page and downloaded the exercise files (recommended),
3079then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3080style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3081mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3082minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3083normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3084minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3085mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3086Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3087location where the files have been downloaded. (It is also possible to download
3088them manually from <a
3089href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
3090In this case you will need to navigate to the download location manually.)</span></p>
3091
3092<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3093text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3094style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3095style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3096the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3097mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3098minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3099mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3100minor-latin'> data</span> file in the first dialog and press <b
3101style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3102mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3103minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3104class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3105"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3106minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3107style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3108mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3109minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3110style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3111mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3112minor-latin'>Yes</span></b></span> button to proceed. You will get the
3113opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3114normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3115minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3116to continue.</p>
3117
3118<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3119window; this connects the phase to the data so it can be used in subsequent</p>
3120
3121<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3122 id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3123 height:168pt;visibility:visible;mso-wrap-style:square'>
3124 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3125</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3126src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3127
3128<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3129style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3130mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3131minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3132style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3133mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3134The General tab for the phase is shown next<br>
3135<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3136 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:342pt;height:174pt;
3137 visibility:visible;mso-wrap-style:square'>
3138 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3139</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=232
3140src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3141
3142<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3143the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3144is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3145this case just as well as the standard setting so we can proceed without any
3146concern.</p>
3147
3148<h3>Step 4. Check powder pattern indexing</h3>
3149
3150<p class=MsoNormal>Here the objective is to determine how the reflection
3151positions generated from the chemical (“nuclear”) crystal structure lattice
3152match up with the peaks observed for this antiferromagnet. </p>
3153
3154<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3155style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3156mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3157List</span></b> from the tree entries under the histogram (begins with PWDR);
3158the Indexing controls will be shown<br>
3159<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3160 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:359.25pt;height:127.5pt;
3161 visibility:visible;mso-wrap-style:square'>
3162 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3163</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=170
3164src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3165
3166<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3167can be use lattice parameters &amp; space groups to generate expected
3168reflection positions to check against the peaks in the powder pattern. Do <b
3169style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3170mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3171minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3172selection box will appear with only one choice. This was taken from the Phases
3173present in this project; there could be more than one depending on what you
3174loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3175style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3176mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3177menu item allows you to get lattice information from any one of the other phase
3178containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3179style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3180mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3181and the Indexing controls will be change</p>
3182
3183<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3184style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84"
3185 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:363.75pt;height:117.75pt;
3186 visibility:visible;mso-wrap-style:square'>
3187 <v:imagedata src="SimpleMagnetic_files/image166.png" o:title=""/>
3188</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=157
3189src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_84"><![endif]></span><br
3190style='mso-special-character:line-break'>
3191<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3192<![endif]></p>
3193
3194<p class=MsoNormal><span class=GramE>showing</span> the lattice constants and
3195space group (P b n m) for LaCaMnO<sub>3</sub> you had obtained from the <span
3196class=SpellE>cif</span> file. </p>
3197
3198<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Change
3199the space group to <b style='mso-bidi-font-weight:normal'><span
3200style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3201mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m <span
3202class=SpellE>m</span> <span class=SpellE>m</span></span></b>; after a short
3203pause (while reflections are generated), the plot will show the calculated
3204reflection line positions. Zoom in on the lowest part of the pattern to see
3205details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3206 id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:5in;
3207 height:253.5pt;visibility:visible;mso-wrap-style:square'>
3208 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3209</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=338
3210src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3211
3212<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3213that almost every observed peak is indexed; even the two weak peaks that are on
3214either side of the 1<sup>st</sup> strong peak. More about those later. There is
3215also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
321667.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3217them. Change the space group back to <b style='mso-bidi-font-weight:normal'><span
3218style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3219mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P b n m</span></b>;
3220the indexing will change.</p>
3221
3222<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3223 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;
3224 height:252.75pt;visibility:visible;mso-wrap-style:square'>
3225 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3226</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=337
3227src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3228Then check the box <b style='mso-bidi-font-weight:normal'><span
3229style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3230mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3231class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3232the tab will be changed showing some more options</p>
3233
3234<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3235style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3236 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:358.5pt;height:114.75pt;
3237 visibility:visible;mso-wrap-style:square'>
3238 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3239</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=153
3240src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3241
3242<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3243the sample is ferromagnetic, all the magnetic scattering could be expected to
3244coincide with the scattering from the chemical cell. There are no extra
3245reflections; making it difficult to discern which spin configuration is
3246appropriate without knowing the scattering from the chemical cell. Changing the
3247spins will cause the lowest index lines to be extinct (as antiferromagnetic
3248selections are made); these can be seen by moving the lower limit to below
324910°2&#920;. The problem is that they may have no intensity because of the
3250moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32510, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3252allowed by the magnetic symmetry. Thus, we will have to defer this testing
3253until after we have a computed pattern from the chemical cell and can compute
3254some trial patterns from the magnetic cell.</p>
3255
3256<h3>Step 5. Make the magnetic phase</h3>
3257
3258<p class=MsoNormal>In the previous step we did not have to resort to any
3259doubling of a cell axis to explain the suite of magnetic reflections, so the
3260propagation vector is zero. To make the magnetic cell from the chemical cell we
3261will use the transform tool that is in GSAS-II in the General tab for the
3262chemical structure. That tab is</p>
3263
3264<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3265style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3266 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;height:158.25pt;
3267 visibility:visible;mso-wrap-style:square'>
3268 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3269</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=211
3270src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3271
3272<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3273style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3274mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3275menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3276"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3277minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3278dialog box will appear with stuff needed to effect a cell transformation.</p>
3279
3280<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3281style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85"
3282 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:315pt;
3283 visibility:visible;mso-wrap-style:square'>
3284 <v:imagedata src="SimpleMagnetic_files/image183.png" o:title=""/>
3285</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
3286src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_85"><![endif]></span></p>
3287
3288<p class=MsoNormal>The order of operations for the transformation is given at
3289the top of the window; this was described in the 1<sup>st</sup> part of this
3290tutorial. We do want the new phase to be magnetic so press the <b
3291style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3292mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3293minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3294redrawn</p>
3295
3296<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3297style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_86"
3298 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:296.25pt;height:348pt;
3299 visibility:visible;mso-wrap-style:square'>
3300 <v:imagedata src="SimpleMagnetic_files/image185.png" o:title=""/>
3301</v:shape><![endif]--><![if !vml]><img border=0 width=395 height=464
3302src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_86"><![endif]></span></p>
3303
3304<p class=MsoNormal>This allows one to select possible magnetic lattice
3305centering operations as given by the BNS nomenclature and the spin inversions
3306mx, my &amp; <span class=SpellE>mz</span> (we will do these later). This can be
3307needed if one had discovered a requirement of doubling a cell axis in the
3308previous step (e.g. a nonzero propagation vector). This is not required in this
3309case and we are using the same nonstandard space group (P b n m) for the
3310magnetic cell that is used for the chemical cell. Leave the box at the bottom
3311about constraints checked as we want them to tie the two phases together.<span
3312style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:normal'><span
3313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3314mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3315to continue; a new popup will appear</p>
3316
3317<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3318style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_87"
3319 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:255.75pt;height:92.25pt;
3320 visibility:visible;mso-wrap-style:square'>
3321 <v:imagedata src="SimpleMagnetic_files/image187.png" o:title=""/>
3322</v:shape><![endif]--><![if !vml]><img border=0 width=341 height=123
3323src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_87"><![endif]></span></p>
3324
3325<p class=MsoNormal>This allows one to reject certain atoms that are known to
3326not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3327style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3328mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3329to continue. A new phase will be created and the General tab for it will be
3330shown.</p>
3331
3332<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3333style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3334 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:358.5pt;height:210.75pt;
3335 visibility:visible;mso-wrap-style:square'>
3336 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3337</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=281
3338src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3339
3340<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3341type is magnetic and there are magnetic spin operator selections part way down
3342the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3343g factor can be changed if needed and the phase only contains the <span
3344class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3345built linking the two phases together. Look at Constraints if you wish to see
3346them.</p>
3347
3348<h3>Step 6. Select spin configuration</h3>
3349
3350<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3351the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3352mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3353minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3354are shown</p>
3355
3356<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3357style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3358 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:362.25pt;height:83.25pt;
3359 visibility:visible;mso-wrap-style:square'>
3360 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3361</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=111
3362src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3363
3364<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3365that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3366shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3367spin flip allows the site to have a magnetic moment. So the all “black”
3368configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3369symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3370normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3371minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3372(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3373mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3374minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3375style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3376mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3377class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3378the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3379that the inversion operation (#5) also has a spin inversion. This spin
3380arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3381it must be rejected.</p>
3382
3383<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3384style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3385 id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3386 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3387 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3388</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3389src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3390
3391<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3392<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3393mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3394minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3395&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3396nonzero value.</p>
3397
3398<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3399style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3400 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:358.5pt;height:75pt;
3401 visibility:visible;mso-wrap-style:square'>
3402 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3403</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=100
3404src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3405
3406<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3407you try other spin configurations this way, you will quickly see that an odd
3408number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3409centers with spin flips and all must be rejected on that basis leaving only
3410configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3411“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3412class=SpellE>brr</span>”) for which the inversion center does not have a spin
3413flip and thus can carry a magnetic moment. We will have to test each in turn,
3414moreover the moment direction also needs to be established (e.g. values of <span
3415class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3416
3417<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3418
3419<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3420of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3421and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3422behavior if any are started at zero. So we must begin any test refinement with
3423nonzero moment components. We may discover later that some moment component is
3424nearly zero; it can then be set to zero and a hold placed on that value to
3425avoid the singularity. We will need to test each spin configuration in turn
3426&amp; then compare them to find the best one. To proceed select the <span
3427class=SpellE>the</span> magnetic phase and set the spins to “<span
3428class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3429"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3430minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3431style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3432mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3433minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3434normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3435minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3436tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3437"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3438minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3439class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3440"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3441minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3442style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3443mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3444minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3445normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3446minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3447this provides a suitable starting point. The default refinement is just scale
3448factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3449style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3450mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3451It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3452will look like</p>
3453
3454<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3455style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3456 o:spid="_x0000_i1037" type="#_x0000_t75" style='width:360.75pt;height:254.25pt;
3457 visibility:visible;mso-wrap-style:square'>
3458 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3459</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=339
3460src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3461
3462<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3463there is intensity mismatches at low angles because the magnetic structure is
3464incorrect, but there is also misfits due to peak position errors. We can refine
3465lattice parameters and sample position to address this. Select each phase in
3466turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3467"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3468minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3469<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3470mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3471minor-latin'>General</span></b> tab for each; the constraints connecting them
3472were built earlier by the Transform operation in GSAS-II. Next select <b
3473style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3474mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3475minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3476normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3477minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3478entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3479"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3480minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3481and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3482mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3483minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3484refinement; change <b style='mso-bidi-font-weight:normal'><span
3485style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3486mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3487radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3489mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3490so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3491style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3492mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3493again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3494style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3495mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3496minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3497normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3498minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3499Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3500name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3501mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3502minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3503class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3504refers to the <span class=SpellE>all black</span> configuration which we will
3505test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3506the spin configurations.</p>
3507
3508<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3509style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3510mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3511style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3512</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3513configuration – <span class=SpellE>Pbnm</span></h4>
3514
3515<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3516magnetic moment components to obtain the optimal values for the spin
3517configuration and thus the best fit. Select the magnetic phase and go to the <b
3518style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3519mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3520minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3521and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3522"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3523minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3524dialog. It should look like</p>
3525
3526<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3527 id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363.75pt;
3528 height:69pt;visibility:visible;mso-wrap-style:square'>
3529 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3530</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=92
3531src="SimpleMagnetic_files/image196.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3532
3533<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3534style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3535mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3536from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3537and still a poor fit for the low angle reflections</p>
3538
3539<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3540 id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:5in;
3541 height:254.25pt;visibility:visible;mso-wrap-style:square'>
3542 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3543</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=339
3544src="SimpleMagnetic_files/image197.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3545
3546<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3547are</p>
3548
3549<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3550 id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:5in;
3551 height:70.5pt;visibility:visible;mso-wrap-style:square'>
3552 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3553</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=94
3554src="SimpleMagnetic_files/image198.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3555
3556<p class=MsoNormal>So we test the next possibility.</p>
3557
3558<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3559style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3560mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3561style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3562</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3563configuration – <span class=SpellE>Pb’n’m</span></h4>
3564
3565<p class=MsoNormal>Since we want to be able to compare results, start a new
3566GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3567style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3568mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3569project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3570style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3571mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3572as…</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3573style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3574mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3575class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3576then your reference starting structure will be lost!). Then select the magnetic
3577phase and the General tab is displayed. Set the spin configuration to “<b
3578style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3579mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3580minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3581style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3582mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3583<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3584style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3585mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3586Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3587"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3588minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3589style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3591minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3592style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3593mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3594then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3595mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3596minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3597<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3598class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3599to the low angle peaks</p>
3600
3601<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3602 id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:359.25pt;
3603 height:252pt;visibility:visible;mso-wrap-style:square'>
3604 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3605</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=336
3606src="SimpleMagnetic_files/image199.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3607
3608<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3609style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3610mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3611tab shows a very strong <span class=SpellE>Mz</span> component <span
3612class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3613class=SpellE>Mn</span> with the other two components near zero.</p>
3614
3615<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3616 id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:5in;
3617 height:67.5pt;visibility:visible;mso-wrap-style:square'>
3618 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3619</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=90
3620src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3621
3622<p class=MsoNormal>Let’s test the next one.</p>
3623
3624<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3625style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3626mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3627style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3628</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3629configuration – <span class=SpellE>Pb’nm</span>’</h4>
3630
3631<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3632
3633<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3634style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3636minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3637normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3638minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3639project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3640the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3642minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3643the magnetic phase and the General tab is displayed. Set the spin configuration
3644to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3646minor-latin'>red</span></b>”, “<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'>black</span></b>”
3649<span class=GramE>&amp; ”</span><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'>red</span></b>”.
3652Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3653"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3654minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <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'>refine</span></b> flag to ‘<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'>M</span></b>’;
3660then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3662minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3663poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3664model. The plot is very similar</p>
3665
3666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3667 id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:360.75pt;
3668 height:252.75pt;visibility:visible;mso-wrap-style:square'>
3669 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3670</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=337
3671src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3672
3673<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3674style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3675mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3676display shows a strong <span class=GramE>My</span> moment component with <span
3677class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3678
3679<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3680 id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:360.75pt;
3681 height:1in;visibility:visible;mso-wrap-style:square'>
3682 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3683</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
3684src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3685
3686<p class=MsoNormal>We should now check the last spin configuration.</p>
3687
3688<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3689style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3690mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3691style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3692</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3693configuration – <span class=SpellE>Pbn’m</span>’</h4>
3694
3695<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3696style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3697mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3698minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3699normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3700minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3701project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3702the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3703mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3704minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3705the magnetic phase and the General tab is displayed. Set the spin configuration
3706to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3707mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3708minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3709style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3710mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3711<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3713mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3714Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3715"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3716minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3717style='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'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3720style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3721mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3722then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3723mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3724minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3725the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3726class=SpellE>rbr</span>” one. The plot is very similar</p>
3727
3728<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3729 id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:359.25pt;
3730 height:251.25pt;visibility:visible;mso-wrap-style:square'>
3731 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3732</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=335
3733src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3734
3735<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3736class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3737small.</p>
3738
3739<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3740 id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt;
3741 height:60.75pt;visibility:visible;mso-wrap-style:square'>
3742 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3743</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=81
3744src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3745
3746<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3747
3748<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3749not correct, but which one of the other three is difficult to choose at
3750present. Let’s complete the refinement on each one and see where that leads.
3751All that is required is to add the remaining atom parameters (<b
3752style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3753mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3754minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3757For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3758and “<span class=SpellE>brr</span>” models go to each phase <b
3759style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3760mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3761minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3762style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3763mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3764minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3765normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3766minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3767for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3768normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3769minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3770terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3772minor-latin'>6</span></b> for each; that will provide slight improvement as
3773well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3774"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3775minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3776each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3777model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3778model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3779model <span class=SpellE>Rwp</span>=7.591%.</p>
3780
3781<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3782class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3783class=GramE>My</span> component of the magnetic moment is quite close to zero
3784(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3787minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3790minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3791Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3792mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3793minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3794for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3795for the “<span class=SpellE>brr</span>” model indicating a slight preference
3796for the latter. A very close look at the peak at 32.7°2&#920; gives some
3797indication of where this small difference in residual comes from (“<span
3798class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3799right).The plots are the square root of intensity and the weighted difference
3800is shown below. </p>
3801
3802<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3803 id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3804 height:511.5pt;visibility:visible;mso-wrap-style:square'>
3805 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3806</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=682
3807src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3808 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3809 height:510pt;visibility:visible;mso-wrap-style:square'>
3810 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3811</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3812src="SimpleMagnetic_files/image207.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3813
3814<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3815&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3816class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3817contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3818fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3819the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3820as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3821structure looks like</p>
3822
3823<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3824 id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
3825 height:381pt;visibility:visible;mso-wrap-style:square'>
3826 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3827</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=508
3828src="SimpleMagnetic_files/image208.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3829
3830<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3831arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3832=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3833x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3834slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3835put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3836at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3837
3838<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3839
3840<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3841
3842<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3843
3844</div>
3845
3846</body>
3847
3848</html>
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