source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3611

Last change on this file since 3611 was 3611, checked in by vondreele, 3 years ago

new tutorial - Magnetic-I & some fixes to Simple Magnetic

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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><b>A video version of this tutorial is available at <a
1687href="https://anl.box.com/v/SimpleMagnetic" target="_blank">https://anl.box.com/v/SimpleMagnetic</a></b></p>
1688
1689<h2>Introduction</h2>
1690
1691<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1692structure factor consists of two non-interacting components.</p>
1693
1694<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1695
1696<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1697 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1698 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1699 <v:stroke joinstyle="miter"/>
1700 <v:formulas>
1701  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1702  <v:f eqn="sum @0 1 0"/>
1703  <v:f eqn="sum 0 0 @1"/>
1704  <v:f eqn="prod @2 1 2"/>
1705  <v:f eqn="prod @3 21600 pixelWidth"/>
1706  <v:f eqn="prod @3 21600 pixelHeight"/>
1707  <v:f eqn="sum @0 0 1"/>
1708  <v:f eqn="prod @6 1 2"/>
1709  <v:f eqn="prod @7 21600 pixelWidth"/>
1710  <v:f eqn="sum @8 21600 0"/>
1711  <v:f eqn="prod @7 21600 pixelHeight"/>
1712  <v:f eqn="sum @10 21600 0"/>
1713 </v:formulas>
1714 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1715 <o:lock v:ext="edit" aspectratio="t"/>
1716</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1099" type="#_x0000_t75"
1717 style='width:261pt;height:37.5pt;visibility:visible;mso-wrap-style:square'>
1718 <v:imagedata src="SimpleMagnetic_files/image001.png" o:title=""/>
1719</v:shape><![endif]--><![if !vml]><img border=0 width=348 height=50
1720src="SimpleMagnetic_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1721
1722<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1723not polarized, the sample has no texture and there is only elastic scattering.
1724The first term is the ordinary nuclear structure factor found for all
1725crystalline materials and the second is the magnetic scattering. Note that the
1726result is a sum of squares implying that the nuclear and magnetic scattering
1727intensities are summed to give the total that is measured in a magnetic powder
1728diffraction experiment. This allows us to model the structure as two separate
1729crystalline phases; one consists of the arrangement of all the atoms in the
1730crystal structure described with a conventional unit cell and space group (the
1731chemical or sometimes &quot;nuclear&quot; structure), and the other contains
1732only the magnetic atoms in a perhaps different unit cell with a magnetic space
1733group to describe the atom and magnetic moment arrangement (the magnetic
1734structure). Needless to say the magnetic ions only have one set of positions,
1735both phases must describe the same atomic arrangement; positions of the
1736magnetic ions will be linked, as needed, by constraints between the phases in
1737order to maintain this arrangement.</p>
1738
1739<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1740
1741<p class=MsoNormal>The magnetic scattering component has two factors</p>
1742
1743<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1744
1745<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1746 id="Picture_x0020_2" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:103.5pt;
1747 height:48pt;visibility:visible;mso-wrap-style:square'>
1748 <v:imagedata src="SimpleMagnetic_files/image002.png" o:title=""/>
1749</v:shape><![endif]--><![if !vml]><img border=0 width=138 height=64
1750src="SimpleMagnetic_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1751
1752<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1753is a scalar containing the magnetic form factor (<span class=SpellE><i
1754style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1755moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1756a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1757normal neutron scattering lengths. Thus, magnetic scattering intensities are
1758similar to those from the chemical structure. The first term (<span
1759class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1760depends on the projection of the magnetic moment onto the scattering vector for
1761the reflection. If the scattering vector (unit vector <span class=SpellE><b
1762style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1763to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1764then the magnetic scattering intensity is zero and is large if the vectors are
1765perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1766the structure by examining the observed magnetic intensities of low index
1767reflections.</p>
1768
1769<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1770
1771<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1772magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1773is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1774strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1775cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1776ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1777were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1778providing the data).</p>
1779
1780<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1781
1782<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1783
1784<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1785
1786<h3>Step 1: Read in the data file</h3>
1787
1788<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1789text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1790style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1791style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1792the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1794minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1795to read the data file into the current GSAS-II project. This read option is set
1796to read any of the powder data formats defined for GSAS (angles in <span
1797class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1798the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1800mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1801format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1802style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1803mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1804format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1805style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1806directory to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1809format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1812format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
1813them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1814minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1815style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1816mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1817minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1818Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1819downloaded the exercise files (recommended), then the </span><span
1820class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1821"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1822Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1823style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1824mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1825minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1826style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1827entry will bring you to the location where the files have been downloaded. (It is
1828also possible to download them manually from <a
1829href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1830In this case you will need to navigate to the download location manually.)<br>
1831For this tutorial you should see the data file in the file browser, but if
1832extensions on data files are not the expected ones, you may need to change the
1833file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1834the desired file.</span></p>
1835
1836<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1837auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1840the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1842minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1844minor-latin'> data</span> file in the first dialog and press <b
1845style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1847minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1848class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1849"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1850minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1851style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1852mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1853minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1854style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1855mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1856minor-latin'>Yes</span></b></span> button to proceed.</p>
1857
1858<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1859text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1860style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1861style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1862this data file does not define an instrument parameter file, a file dialog will
1863appear for you to select the correct instrument parameter file. Select <b
1864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1866minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1867the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1868style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1869mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1870class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1871style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1872mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1873minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1874
1875<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1876 o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1877 visibility:visible;mso-wrap-style:square'>
1878 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1879</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1880src="SimpleMagnetic_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1881
1882<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1883powder pattern</p>
1884
1885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1886 id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1887 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1888 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1889</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1890src="SimpleMagnetic_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1891
1892<h3>Step 2: Select Limits </h3>
1893
1894<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1895data than we need, so it is helpful to cut down the range and one probably
1896doesn’t want to use the two very broad peaks at the upper end of the pattern as
1897they don’t contain much information for the magnetic structure. One also should
1898be careful in selecting the lower limit especially for magnetic structure
1899studies as a small peak may be hidden at low angles that can decisively
1900determine a magnetic structure (there are none in this example, but this issue
1901will be apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1902normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1903minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1904item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1905"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1906data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1908mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1909set of entry boxes to set <span class=SpellE><b style='mso-bidi-font-weight:
1910normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1911minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span>
1912and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1913style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1914mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1915to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1916mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1917<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1919minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1920to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1921and the red upper limit is just below that last two broad peaks. You may also
1922drag the limit lines to the desired location or place them by a left mouse
1923click on a data point for the lower limit or a right click on a data point for
1924the upper limit. The plot should look like</p>
1925
1926<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1927 id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1928 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1929 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1930</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1931src="SimpleMagnetic_files/image006.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1932
1933<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1934
1935<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1936text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1937style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1938style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1939the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1940mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1941minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1942information for LaMnO<sub>3</sub> into the current GSAS-II project. This read option
1943is set to read Crystallographic Information Files (CIF). Other submenu items
1944will read phase information in other formats.<span style='mso-spacerun:yes'> 
1945</span>Because you used <span style='mso-fareast-font-family:Calibri;
1946mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1947normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1948minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1949mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1950style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1951menu entry to open this page and downloaded the exercise files (recommended),
1952then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1953style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1954mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1955minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1956normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1957minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1958mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1959Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1960location where the files have been downloaded. (It is also possible to download
1961them manually from <a
1962href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
1963In this case you will need to navigate to the download location manually.)</span></p>
1964
1965<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1966auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1969the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1970mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1971minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1972mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1973minor-latin'> data</span> file in the first dialog and press <b
1974style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1975mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1976minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1977class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1978"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1979minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1982minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1983style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1984mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1985minor-latin'>Yes</span></b></span> button to proceed. You will get the
1986opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1987normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1988minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1989to continue.</p>
1990
1991<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1992auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1993style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1994style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1995is the histogram selection window; this connects the phase to the data so it
1996can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1997
1998<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1999auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
2000 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
2001 visibility:visible;mso-wrap-style:square'>
2002 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
2003</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
2004src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
2005
2006<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
2007the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2010and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2011mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2012minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2013<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2014 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2015 visibility:visible;mso-wrap-style:square'>
2016 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2017</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2018src="SimpleMagnetic_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2019
2020<h3>Step 4. Check powder pattern indexing</h3>
2021
2022<p class=MsoNormal>Here the objective is to determine how the reflection
2023positions generated from the chemical (“nuclear”) crystal structure lattice
2024match up with the peaks observed for this antiferromagnet. </p>
2025
2026<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2027text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2028style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2029style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2030<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2031mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2032minor-latin'>Unit Cells List</span></b> from the tree entries under the
2033histogram (begins with PWDR); the Indexing controls will be shown<br>
2034<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2035 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2036 visibility:visible;mso-wrap-style:square'>
2037 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2038</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2039src="SimpleMagnetic_files/image010.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2040
2041<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2042auto'>This can be use lattice parameters &amp; space groups to generate expected
2043reflection positions to check against the peaks in the powder pattern. </p>
2044
2045<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2046auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2047style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2048style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2049could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2050&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2051lattice directly. Do <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'>Cell
2054Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2055appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2056style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2057mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2058This was taken from the Phases present in this project; there could be more
2059than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2060normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2061minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2062menu item allows you to get lattice information from any one of the other phase
2063containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2064style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2065mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2066and the Indexing controls will be change<br>
2067<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2068 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2069 visibility:visible;mso-wrap-style:square'>
2070 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2071</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2072src="SimpleMagnetic_files/image013.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2073showing the lattice constants for LaMnO3 you had obtained from the <span
2074class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2075class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2076the space group for LaMnO3 (P n m a).</p>
2077
2078<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2079auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2080style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2081style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2082the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2083mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2084minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2085after a short pause (while reflections are generated), the plot will show the
2086calculated reflection line positions.<br>
2087<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2088 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2089 visibility:visible;mso-wrap-style:square'>
2090 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2091</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2092src="SimpleMagnetic_files/image015.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2093
2094<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2095auto'>This is the reflection set for the <span class=SpellE>Bravais</span><span
2096style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2097lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2098that may be space group extinct and/or magnetically extinct. N.B., a reflection
2099that is extinct due to the chemical structure space group could still be
2100allowed for magnetic scattering.<o:p></o:p></span></p>
2101
2102<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2103auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2104style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2105style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2106in on the lowest part of the pattern to see details of the indexing<br>
2107<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2108 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2109 visibility:visible;mso-wrap-style:square'>
2110 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2111</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2112src="SimpleMagnetic_files/image017.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2113
2114<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2115auto'>Note that every observed peak is indexed (unfortunately the peak at
2116~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2117calculated lines that straddle it).</p>
2118
2119<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2120auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2121style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2122style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2123the space group to <b style='mso-bidi-font-weight:normal'><span
2124style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2125mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2126(near the bottom of the pull down); the indexing will immediately change<br>
2127<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2128 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2129 visibility:visible;mso-wrap-style:square'>
2130 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2131</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2132src="SimpleMagnetic_files/image019.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2133Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2134indexed; this is likely to be a magnetic only peak as expected from an
2135antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2136style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2137mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2138minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2139and put the cursor on these two in turn; a popup box will tell you they are the
2140(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2141the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2142magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2143but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2144don’t know yet if they are magnetically allowed or are zero because of the
2145magnetic moment direction.</p>
2146
2147<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2148auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2149style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2150style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2151the space group to <b style='mso-bidi-font-weight:normal'><span
2152style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2153mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2154the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2155normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2156minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2157the tab will be changed showing some more options</p>
2158
2159<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2160auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2161 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2162 visibility:visible;mso-wrap-style:square'>
2163 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2164</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2165src="SimpleMagnetic_files/image021.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2166
2167<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2168auto'><span class=GramE>and</span> the powder indexing lines will also change
2169showing every line to be indexed for the magnetic space group “P n m a”.
2170However there are other spin selections (8 in all!) that might be possible. We
2171have to introduce some “time reversal” operations (or “spin flips”). These are
2172given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2173style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2174mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2175or “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2176mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2177minor-latin'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2178(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2179style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2180mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2181minor-latin'>black</span></b>” or “<b style='mso-bidi-font-weight:normal'><span
2182style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2183mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2184for each; each time the plot will show the allowed reflections. Unfortunately
2185this is not very definitive for selecting the magnetic space group; 4 choices
2186will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2187class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2188class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2189class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2190to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2191reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2192choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2193If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2195mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2196style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2197mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2198minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2199appear showing the magnetic symmetry operators with spin inversion ones in red.
2200For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2201operators are</p>
2202
2203<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2204auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2205 o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2206 visibility:visible;mso-wrap-style:square'>
2207 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2208</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2209src="SimpleMagnetic_files/image023.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2210
2211<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2212auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2213(e.g. brb) are</p>
2214
2215<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2216auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2217 o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2218 visibility:visible;mso-wrap-style:square'>
2219 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2220</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2221src="SimpleMagnetic_files/image025.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2222
2223<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2224is worthwhile noticing that the inversion operator (-1) is red in the latter
2225but not in the former since an atom at an inversion center cannot have a
2226magnetic moment if there is also spin inversion. More about this later. Press <b
2227style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2228mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2229minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2230choice we have to examine what happens to the atoms for each choice. In some
2231cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2232a magnetic moment so it must be rejected. We will try this in the next step. </p>
2233
2234<h3>Step 5. Make the magnetic phase</h3>
2235
2236<p class=MsoNormal>In the previous step we did not have to resort to any
2237doubling of a cell axis to explain the suite of magnetic reflections, so the
2238propagation vector is zero (in case anyone asks!). To make the magnetic cell
2239from the chemical cell we will use the transform tool that is in GSAS-II in the
2240General tab for the chemical structure. That tab is</p>
2241
2242<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2243 id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2244 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2245 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2246</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2247src="SimpleMagnetic_files/image027.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2248
2249<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2250style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2251mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2252menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2253"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2254minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2255dialog box will appear with stuff needed to effect a cell transformation.</p>
2256
2257<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2258 id="Picture_x0020_79" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2259 height:315pt;visibility:visible;mso-wrap-style:square'>
2260 <v:imagedata src="SimpleMagnetic_files/image092.png" o:title=""/>
2261</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
2262src="SimpleMagnetic_files/image092.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
2263
2264<p class=MsoNormal>The order of operations for the transformation is given at
2265the top of the window; the U vector permits applying an origin shift to the
2266atom coordinates before the transformation and the V vector is for an origin
2267shift after the transformation. The lattice parameters are transformed by
2268changing the metric tensor via</p>
2269
2270<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2271
2272<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2273
2274<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2275
2276<p class=MsoNormal>The atoms positions are transformed via</p>
2277
2278<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2279
2280<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2281
2282<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2283
2284<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2285transformation matrix. The anisotropic thermal parameters are transformed via</p>
2286
2287<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2288
2289<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2290class=GramE>(</span>M)</p>
2291
2292<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2293
2294<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2295transformations for e.g. swapping axes. In this case we are not transforming
2296the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2297are not shifting the origin so U &amp; V are zeros. We do want the new phase to
2298be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2299style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2300mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2301phase magnetic</span></b> button; the dialog will be redrawn</p>
2302
2303<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2304 id="Picture_x0020_80" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2305 height:336pt;visibility:visible;mso-wrap-style:square'>
2306 <v:imagedata src="SimpleMagnetic_files/image093.png" o:title=""/>
2307</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
2308src="SimpleMagnetic_files/image093.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
2309
2310<p class=MsoNormal>This allows one to select possible magnetic lattice
2311centering operations as given by the BNS nomenclature. This can be needed if
2312one had discovered a requirement of doubling a cell axis in the previous step (e.g.
2313a nonzero propagation vector). This is not required in this case and we are
2314using the space group (<span class=SpellE>Pnma</span>) for the magnetic cell.
2315Leave the box at the bottom about constraints checked as we want them to tie
2316the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2317style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2319minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2320
2321<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2322 id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2323 visibility:visible;mso-wrap-style:square'>
2324 <v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2325</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2326src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2327
2328<p class=MsoNormal>This allows one to reject certain atoms that are known to
2329not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2330style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2331mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2332to continue. A new phase will be created and the General tab for it will be
2333shown.</p>
2334
2335<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2336 id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2337 visibility:visible;mso-wrap-style:square'>
2338 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2339</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2340src="SimpleMagnetic_files/image029.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2341
2342<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2343type is magnetic and there are magnetic spin operator selections part way down
2344the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2345changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2346To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2347normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2348minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2349from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2350
2351<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2352 id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2353 visibility:visible;mso-wrap-style:square'>
2354 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2355</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2356src="SimpleMagnetic_files/image031.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2357
2358<p class=MsoNormal>This shows all the possible required constraints between the
2359chemical structure and the magnetic one. The first eight are for the <span
2360class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2361probably necessary for this analysis but the others will do no harm. The last
2362three tie the lattices together. Select the <span class=SpellE><b
2363style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2365minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2367mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2368tab</p>
2369
2370<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2371 id="Picture_x0020_22" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;
2372 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2373 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2374</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2375src="SimpleMagnetic_files/image032.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2376
2377<p class=MsoNormal>This gives the constraints between the two phases for scale
2378factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2379terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2380was modeled that way. If you want to use one of the more complex sample
2381broadening models, you will have to revisit this tab and put in the appropriate
2382entries to tie those parameters together.</p>
2383
2384<h3>Step 6. Select spin configuration</h3>
2385
2386<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2387consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2388class=SpellE>Pnm’a</span> (there was also the possibility of <span
2389class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2390to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2391class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2392style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2393mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2394for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2395style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2396mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2397the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2398normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2399minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2400tab; it will show</p>
2401
2402<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2403 id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2404 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2405 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2406</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2407src="SimpleMagnetic_files/image033.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2408
2409<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2410class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2411indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2412atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2413is marked as -1’ indicating an inversion center with spin inversion; this
2414precludes a magnetic moment. So we need to try the other choice, <span
2415class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2417mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2418tab and change the <b style='mso-bidi-font-weight:normal'><span
2419style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2420mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2421<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2422mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2423minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2424normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2425minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2426spin operators to “<b style='mso-bidi-font-weight:normal'><span
2427style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2428mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2429“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2431minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2432style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2433mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2434respectively. The tab will refresh at each change. When done it should look
2435like</p>
2436
2437<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2438 id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2439 height:231pt;visibility:visible;mso-wrap-style:square'>
2440 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2441</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2442src="SimpleMagnetic_files/image036.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2443
2444<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2445The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2446mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2447minor-latin'>Atoms</span></b> tab now shows</p>
2448
2449<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2450 id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2451 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2452 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2453</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2454src="SimpleMagnetic_files/image038.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2455
2456<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2457moment components, because the site symmetry is -1 which allows a magnetic
2458moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2459moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2460and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2461because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2462normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2463minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2464spins?</span></b> button to show the operators), leaving only <span
2465class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2466Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2467the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2468we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2469save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2470style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2471mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2472
2473<h3>Step 7. Solving the magnetic structure</h3>
2474
2475<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2476style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2477mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2478style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2479</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2480
2481<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2482consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2483but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2484My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2485(the 010) is magnetic and strong, it is likely that the value of <span
2486class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2487making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2489mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2490item from the GSAS-II tree; it will show the constraints generated when the
2491magnetic phase was made</p>
2492
2493<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2494 id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2495 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2496 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2497</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2498src="SimpleMagnetic_files/image040.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2499
2500<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2501style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2502mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2503class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2504style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2505mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2506minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2507
2508<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2509 id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2510 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2511 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2512</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2513src="SimpleMagnetic_files/image042.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2514
2515<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2516normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2517minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2518class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2519normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2520minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2521The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2522for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2523
2524<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2525 id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2526 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2527 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2528</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2529src="SimpleMagnetic_files/image044.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2530
2531<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2532normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2533minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2534<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2535normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2536minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2537tab; you should see</p>
2538
2539<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2540 id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2541 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2542 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2543</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2544src="SimpleMagnetic_files/image046.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2545
2546<p class=MsoNormal>The least squares will not begin a refinement of <span
2547class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2548since either +/- values are equally possible; the result will be a singularity.
2549So these values must be offset so set them to <b style='mso-bidi-font-weight:
2550normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2551minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2552each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2553style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2554mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2555Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2556mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2557minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2558to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2559
2560<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2561 id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2562 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2563 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2564</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2565src="SimpleMagnetic_files/image048.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2566
2567<p class=MsoNormal>There does not appear to be any calculated magnetic
2568intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2569shows that some intensity was obtained, but clearly not enough.</p>
2570
2571<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2572 id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2573 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2574 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2575</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2576src="SimpleMagnetic_files/image050.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2577
2578<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2579squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2580to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2582minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2583style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2584mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2585The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2586the low angle portion will show a much better fit.</p>
2587
2588<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2589 id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;
2590 height:426pt;visibility:visible;mso-wrap-style:square'>
2591 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2592</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2593src="SimpleMagnetic_files/image052.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2594
2595<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2596refinement still needs to be done, we’ll do that in the next step after we test
2597the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2598style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2599mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2600minor-latin'>LaMnO3 try1</span></b>).</p>
2601
2602<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2603style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2604mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2605style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2606</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2607
2608<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2609style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2610mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2611file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2612normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2613minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2614<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2615General tab will be shown</p>
2616
2617<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2618 id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2619 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2620 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2621</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2622src="SimpleMagnetic_files/image054.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2623
2624<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2625normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2626minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2627for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2628normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2629minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2630tab</p>
2631
2632<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2633 id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2634 height:93pt;visibility:visible;mso-wrap-style:square'>
2635 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2636</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2637src="SimpleMagnetic_files/image056.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2638
2639<p class=MsoNormal>Again, one can make the same argument that since the 010
2640reflection is large then <span class=GramE>My</span> should be zero. Set <span
2641class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2642"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2643minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2644class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2645"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2646minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2647then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2648"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2649minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2650hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2651mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2652minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2653style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2654mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2655minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2656style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2657mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2658from the main menu to do a Rietveld refinement. It converges to <span
2659class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2660model at the same step. The low angle portion of the powder pattern shows</p>
2661
2662<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2663 id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2664 height:426pt;visibility:visible;mso-wrap-style:square'>
2665 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2666</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2667src="SimpleMagnetic_files/image058.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2668
2669<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2670but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2671&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2672refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2673normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2674minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2675and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2676"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2677minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2678residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2679portion will show a much better fit which is very similar, but slightly poorer
2680than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2681examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2682same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2683need 2 instances of GSAS-II running to do this)</p>
2684
2685<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2686 id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2687 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2688 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2689</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2690src="SimpleMagnetic_files/image060.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2691
2692<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2693 id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:456.75pt;
2694 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2695 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2696</v:shape><![endif]--><![if !vml]><img border=0 width=609 height=235
2697src="SimpleMagnetic_files/image062.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2698
2699<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
270034.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2701and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2702class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2703is selected as probably correct. NB: neither model produced any intensity for
2704the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2705contaminating phase; we can either ignore it or exclude it in the final
2706refinements.</p>
2707
2708<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2709for LaMnO<sub>3</sub></h3>
2710
2711<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2712style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2713mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2714try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2715model for the magnetic structure, and look at the powder pattern to decide how
2716to proceed to complete the refinement.</p>
2717
2718<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2719 id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2720 height:396pt;visibility:visible;mso-wrap-style:square'>
2721 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2722</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2723src="SimpleMagnetic_files/image064.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2724
2725<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2726parameters and sample position need to be refined. It is important to remember
2727that if a parameter in one phase is varied then the corresponding one in the
2728other phase must also be varied, otherwise GSAS-II will report the error and
2729refuse to attempt the refinement. To set refinement of the lattice parameters,
2730bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2731"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2732minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2733phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2734style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2735mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2736cell</span></b> box for the lattice parameters. Then select <b
2737style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2738mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2739minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2740
2741<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2742 id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2743 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2744 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2745</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2746src="SimpleMagnetic_files/image066.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2747
2748<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2749style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2750Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2751"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2752minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2753style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2754mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2755minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2756the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2757"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2758minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2759style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2760mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2761minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2762Also, it would appear that the instrument parameters do not adequately describe
2763the anisotropic broadening of the lowest angle reflection so we will need to
2764include that. Select <b style='mso-bidi-font-weight:normal'><span
2765style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2766mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2767Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2768normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2769minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2770Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2772mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2773until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2774change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2775~6.6% with a nice clean plot</p>
2776
2777<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2778 id="Picture_x0020_40" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:465pt;
2779 height:404.25pt;visibility:visible;mso-wrap-style:square'>
2780 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2781</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2782src="SimpleMagnetic_files/image068.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2783
2784<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2785parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2786"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2787minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2788style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2789mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2790minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase, double click
2791the refine column heading and select <b style='mso-bidi-font-weight:normal'><span
2792style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2793mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
2794&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2795mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2796minor-latin'>U.</span></b> This will add these parameters as allowed by
2797symmetry to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
2798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2799mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2800tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2801mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2802minor-latin'>La <span class=SpellE>Mn</span> O3 mag</span></b> and double click
2803the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
2804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2805mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
2806&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2807mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2808minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
2809class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
2810in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
2811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2812mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
2813from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2814mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2815minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
2816style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2817mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2818minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2819style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2820mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2821until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2822a plot that is hardly different from the previous one. If you press the ‘<b
2823style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2824mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2825minor-latin'></span></b> key with the focus on the plot, GSAS-II will show
2826the weighted difference curve below the plot</p>
2827
2828<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2829 id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2830 height:395.25pt;visibility:visible;mso-wrap-style:square'>
2831 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2832</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2833src="SimpleMagnetic_files/image070.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2834
2835<p class=MsoNormal>This curve shows a couple of peaks which are from some contaminating
2836phase, but otherwise the fluctuations are mostly within 2<span
2837style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2838moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2839style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2840mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2841minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2842zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2843"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2844minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2845<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2847minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2848style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2849mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2850minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2851refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2852was a valid assumption.</p>
2853
2854<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2855
2856<p class=MsoNormal>To draw the magnetic structure select the <b
2857style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2858mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2859minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2860have a single line matching that of the Atoms table with a few extra columns.</p>
2861
2862<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2863 id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2864 height:96.75pt;visibility:visible;mso-wrap-style:square'>
2865 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2866</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2867src="SimpleMagnetic_files/image073.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2868
2869<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2870
2871<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2872atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2874mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2875style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2876mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2877minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2878entries</p>
2879
2880<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2881 id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2882 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2883 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2884</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2885src="SimpleMagnetic_files/image074.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2886
2887<p class=MsoNormal>The plot will show the unit cell contents of <span
2888class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2889in layers along the b-axis with the <span class=GramE>moments</span>
2890antiparallel from one layer to the next. Some are red indicating that a spin
2891inversion operation was applied for that atom moment.</p>
2892
2893<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2894 id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2895 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2896 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2897</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2898src="SimpleMagnetic_files/image075.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2899
2900<p class=MsoNormal>This completes this tutorial; you can save the project if
2901you wish &amp; close GSAS-II.</p>
2902
2903<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2904
2905<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2906profoundly changed by addition of Ca in place of some of the La; in this case
2907ferromagnetic ordering apparently was obtained. This tutorial will investigate
2908that from neutron powder data collected at 50K on the same instrument as the
2909first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2910Start GSAS-II if you have not done so already.</p>
2911
2912<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2913
2914<h3>Step 1: Read in the data file</h3>
2915
2916<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2917text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2918style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2919style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2920the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2921mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2922minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2923to read the data file into the current GSAS-II project. This read option is set
2924to read any of the powder data formats defined for GSAS (angles in <span
2925class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2926the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2927style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2928mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2929format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2930style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2931mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2932format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2933style='mso-spacerun:yes'>  </span>In those cases, you would change the file
2934directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2935"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2936minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2937class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2938"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2939minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2940(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2941Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2942minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2943style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2944mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2945minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2946Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2947downloaded the exercise files (recommended), then the </span><span
2948class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2949"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2950Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2951style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2952mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2953minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2954style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2955entry will bring you to the location where the files have been downloaded. (It
2956is also possible to download them manually from <a
2957href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
2958In this case you will need to navigate to the download location manually.)<br>
2959For this tutorial you should see the data file in the file browser, but if
2960extensions on data files are not the expected ones, you may need to change the
2961file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2962the desired file.</span></p>
2963
2964<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2965auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2966style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2967style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2968the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2969mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2970minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2971mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2972minor-latin'> data</span> file in the first dialog and press <b
2973style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2974mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2975minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2976class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2977"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2978minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2981minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2984minor-latin'>Yes</span></b></span> button to proceed.</p>
2985
2986<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2987text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2988style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2989style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2990this data file does not define an instrument parameter file, a file dialog will
2991appear for you to select the correct instrument parameter file. Select <b
2992style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2993mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2994minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2995the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2997mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2998class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
2999style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3000mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3001minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
3002
3003<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3004 id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
3005 height:207pt;visibility:visible;mso-wrap-style:square'>
3006 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3007</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3008src="SimpleMagnetic_files/image076.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3009
3010<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3011plot window will show the powder pattern</p>
3012
3013<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3014 id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3015 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3016 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3017</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3018src="SimpleMagnetic_files/image077.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3019
3020<h3>Step 2: Select Limits </h3>
3021
3022<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3023data than we need, so it is helpful to cut down the range. Click on the <b
3024style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3025mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3026minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3027style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3028mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3029style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3030mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3031minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3032style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3033mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3034minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3035normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3036minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3037to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3038mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3039and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3041minor-latin'>157.5</span></b>. Notice on the plot that the limit lines have
3042moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3043peak and the red upper limit is just below that last broad hump. You may also
3044drag the limit lines to the desired location or place them by a left mouse
3045click on a data point for the lower limit or a right click on a data point for
3046the upper limit.</p>
3047
3048<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3049 id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3050 height:426pt;visibility:visible;mso-wrap-style:square'>
3051 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3052</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3053src="SimpleMagnetic_files/image079.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3054
3055<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3056La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3057
3058<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3059text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3060style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3061style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3062the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3063mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3064minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3065information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3066option is set to read Crystallographic Information Files (CIF). Other submenu
3067items will read phase information in other formats.<span
3068style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3069Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3070normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3071minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3072mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3073style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3074menu entry to open this page and downloaded the exercise files (recommended),
3075then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3077mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3078minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3079normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3080minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3081mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3082Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3083location where the files have been downloaded. (It is also possible to download
3084them manually from <a
3085href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/SimpleMagnetic/data/</a>.
3086In this case you will need to navigate to the download location manually.)</span></p>
3087
3088<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3089text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3090style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3091style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3092the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3093mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3094minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3095mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3096minor-latin'> data</span> file in the first dialog and press <b
3097style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3099minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3100class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3101"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3102minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3103style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3104mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3105minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3106style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3107mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3108minor-latin'>Yes</span></b></span> button to proceed. You will get the
3109opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3110normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3111minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3112to continue.</p>
3113
3114<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3115window; this connects the phase to the data so it can be used in subsequent</p>
3116
3117<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3118 id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3119 height:168pt;visibility:visible;mso-wrap-style:square'>
3120 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3121</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3122src="SimpleMagnetic_files/image094.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3123
3124<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3125style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3126mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3127minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3128style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3129mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3130The General tab for the phase is shown next<br>
3131<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3132 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3133 visibility:visible;mso-wrap-style:square'>
3134 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3135</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3136src="SimpleMagnetic_files/image096.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3137
3138<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3139the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3140is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3141this case just as well as the standard setting so we can proceed without any
3142concern.</p>
3143
3144<h3>Step 4. Check powder pattern indexing</h3>
3145
3146<p class=MsoNormal>Here the objective is to determine how the reflection
3147positions generated from the chemical (“nuclear”) crystal structure lattice
3148match up with the peaks observed for this antiferromagnet. </p>
3149
3150<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3151style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3152mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3153List</span></b> from the tree entries under the histogram (begins with PWDR);
3154the Indexing controls will be shown<br>
3155<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3156 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3157 visibility:visible;mso-wrap-style:square'>
3158 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3159</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3160src="SimpleMagnetic_files/image112.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3161
3162<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3163can be use lattice parameters &amp; space groups to generate expected
3164reflection positions to check against the peaks in the powder pattern. Do <b
3165style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3166mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3167minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3168selection box will appear with only one choice. This was taken from the Phases
3169present in this project; there could be more than one depending on what you
3170loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3171style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3172mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3173menu item allows you to get lattice information from any one of the other phase
3174containing files known to GSAS-II. Press <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'>OK</span></b>
3177and the Indexing controls will be change</p>
3178
3179<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3180style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3181 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3182 visibility:visible;mso-wrap-style:square'>
3183 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3184</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3185src="SimpleMagnetic_files/image120.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3186style='mso-special-character:line-break'>
3187<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3188<![endif]></p>
3189
3190<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3191LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
3192file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3193lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3194(P b n m).</p>
3195
3196<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3197the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3198mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3199minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3200after a short pause (while reflections are generated), the plot will show the
3201calculated reflection line positions. Zoom in on the lowest part of the pattern
3202to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3203 id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:465.75pt;
3204 height:327.75pt;visibility:visible;mso-wrap-style:square'>
3205 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3206</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=437
3207src="SimpleMagnetic_files/image127.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3208
3209<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3210that almost every observed peak is indexed; even the two weak peaks that are on
3211either side of the 1<sup>st</sup> strong peak. More about those later. There is
3212also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
321367.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3214them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing
3215will change.</p>
3216
3217<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3218 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3219 height:330pt;visibility:visible;mso-wrap-style:square'>
3220 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3221</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=440
3222src="SimpleMagnetic_files/image128.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3223Then check the box <b style='mso-bidi-font-weight:normal'><span
3224style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3225mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3226class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3227the tab will be changed showing some more options</p>
3228
3229<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3230style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3231 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3232 visibility:visible;mso-wrap-style:square'>
3233 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3234</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3235src="SimpleMagnetic_files/image129.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3236
3237<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3238the sample is ferromagnetic, all the magnetic scattering could be expected to
3239coincide with the scattering from the chemical cell. There are no extra
3240reflections; making it difficult to discern which spin configuration is
3241appropriate without knowing the scattering from the chemical cell. Changing the
3242spins will cause the lowest index lines to be extinct (as antiferromagnetic
3243selections are made); these can be seen by moving the lower limit to below
324410°2&#920;. The problem is that they may have no intensity because of the
3245moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32460, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3247allowed by the magnetic symmetry. Thus, we will have to defer this testing
3248until after we have a computed pattern from the chemical cell and can compute
3249some trial patterns from the magnetic cell.</p>
3250
3251<h3>Step 5. Make the magnetic phase</h3>
3252
3253<p class=MsoNormal>In the previous step we did not have to resort to any
3254doubling of a cell axis to explain the suite of magnetic reflections, so the
3255propagation vector is zero (in case anyone asks!). To make the magnetic cell
3256from the chemical cell we will use the transform tool that is in GSAS-II in the
3257General tab for the chemical structure. That tab is</p>
3258
3259<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3260style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3261 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3262 visibility:visible;mso-wrap-style:square'>
3263 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3264</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3265src="SimpleMagnetic_files/image130.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3266
3267<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3268style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3269mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3270menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3271"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3272minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3273dialog box will appear with stuff needed to effect a cell transformation.</p>
3274
3275<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3276style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81"
3277 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:315pt;
3278 visibility:visible;mso-wrap-style:square'>
3279 <v:imagedata src="SimpleMagnetic_files/image171.png" o:title=""/>
3280</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
3281src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
3282
3283<p class=MsoNormal>The order of operations for the transformation is given at
3284the top of the window; this was described in the 1<sup>st</sup> part of this
3285tutorial. We do want the new phase to be magnetic so press the <b
3286style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3287mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3288minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3289redrawn</p>
3290
3291<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3292style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82"
3293 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:274.5pt;height:336pt;
3294 visibility:visible;mso-wrap-style:square'>
3295 <v:imagedata src="SimpleMagnetic_files/image173.png" o:title=""/>
3296</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
3297src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
3298
3299<p class=MsoNormal>This allows one to select possible magnetic lattice centering
3300operations as given by the BNS nomenclature. This can be needed if one had
3301discovered a requirement of doubling a cell axis in the previous step (e.g. a
3302nonzero propagation vector). This is not required in this case and we are using
3303the same nonstandard space group (<span class=SpellE>Pnma</span>) for the
3304magnetic cell that is used for the chemical cell. Leave the box at the bottom
3305about constraints checked as we want them to tie the two phases together.<span
3306style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:normal'><span
3307style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3308mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3309to continue; a new popup will appear</p>
3310
3311<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3312style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3313 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3314 visibility:visible;mso-wrap-style:square'>
3315 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3316</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3317src="SimpleMagnetic_files/image140.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3318
3319<p class=MsoNormal>This allows one to reject certain atoms that are known to
3320not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3321style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3322mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3323to continue. A new phase will be created and the General tab for it will be
3324shown.</p>
3325
3326<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3327style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3328 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3329 visibility:visible;mso-wrap-style:square'>
3330 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3331</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3332src="SimpleMagnetic_files/image141.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3333
3334<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3335type is magnetic and there are magnetic spin operator selections part way down
3336the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3337g factor can be changed if needed and the phase only contains the <span
3338class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3339built linking the two phases together. Look at Constraints if you wish to see
3340them.</p>
3341
3342<h3>Step 6. Select spin configuration</h3>
3343
3344<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3345the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3347minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3348are shown</p>
3349
3350<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3351style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3352 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3353 visibility:visible;mso-wrap-style:square'>
3354 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3355</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3356src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3357
3358<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3359that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3360shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3361spin flip allows the site to have a magnetic moment. So the all “black”
3362configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3363symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3364normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3365minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3366(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3367mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3368minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3369style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3370mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3371class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3372the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3373that the inversion operation (#5) also has a spin inversion. This spin
3374arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3375it must be rejected.</p>
3376
3377<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3378style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3379 id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3380 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3381 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3382</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3383src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3384
3385<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3386<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3387mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3388minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3389&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3390nonzero value.</p>
3391
3392<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3393style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3394 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3395 visibility:visible;mso-wrap-style:square'>
3396 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3397</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3398src="SimpleMagnetic_files/image146.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3399
3400<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3401you try other spin configurations this way, you will quickly see that an odd
3402number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3403centers with spin flips and all must be rejected on that basis leaving only
3404configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3405“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3406class=SpellE>brr</span>”) for which the inversion center does not have a spin
3407flip and thus can carry a magnetic moment. We will have to test each in turn,
3408moreover the moment direction also needs to be established (e.g. values of <span
3409class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3410
3411<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3412
3413<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3414of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3415and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3416behavior if any are started at zero. So we must begin any test refinement with
3417nonzero moment components. We may discover later that some moment component is
3418nearly zero; it can then be set to zero and a hold placed on that value to
3419avoid the singularity. We will need to test each spin configuration in turn
3420&amp; then compare them to find the best one. To proceed select the <span
3421class=SpellE>the</span> magnetic phase and set the spins to “<span
3422class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3423"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3424minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3425style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3426mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3427minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3428normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3429minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3430tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3431"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3432minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3433class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3434"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3435minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3436style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3438minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3439normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3440minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3441this provides a suitable starting point. The default refinement is just scale
3442factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3443style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3444mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3445It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3446will look like</p>
3447
3448<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3449style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3450 o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3451 visibility:visible;mso-wrap-style:square'>
3452 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3453</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3454src="SimpleMagnetic_files/image148.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3455
3456<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3457there is intensity mismatches at low angles because the magnetic structure is
3458incorrect, but there is also misfits due to peak position errors. We can refine
3459lattice parameters and sample position to address this. Select each phase in
3460turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3461"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3462minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3463<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3464mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3465minor-latin'>General</span></b> tab for each; the constraints connecting them
3466were built earlier by the Transform operation in GSAS-II. Next select <b
3467style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3468mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3469minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3470normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3471minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3472entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3473"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3474minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3475and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3476mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3477minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3478refinement; change <b style='mso-bidi-font-weight:normal'><span
3479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3480mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3481radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3482style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3483mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3484so the result is in microns. Now do <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'>Calculate/Refine</span></b>
3487again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3488style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3489mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3490minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3491normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3492minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3493Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3494name it <b style='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'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3497class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3498refers to the <span class=SpellE>all black</span> configuration which we will
3499test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3500the spin configurations.</p>
3501
3502<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3503style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3504mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3505style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3506</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3507configuration – <span class=SpellE>Pbnm</span></h4>
3508
3509<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3510magnetic moment components to obtain the optimal values for the spin
3511configuration and thus the best fit. Select the magnetic phase and go to the <b
3512style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3513mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3514minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3515and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3516"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3517minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3518dialog. It should look like</p>
3519
3520<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3521 id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3522 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3523 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3524</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3525src="SimpleMagnetic_files/image150.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3526
3527<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3528style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3529mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3530from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3531and still a poor fit for the low angle reflections</p>
3532
3533<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3534 id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3535 height:330pt;visibility:visible;mso-wrap-style:square'>
3536 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3537</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=440
3538src="SimpleMagnetic_files/image152.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3539
3540<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3541are</p>
3542
3543<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3544 id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471.75pt;
3545 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3546 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3547</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=123
3548src="SimpleMagnetic_files/image153.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3549
3550<p class=MsoNormal>So we test the next possibility.</p>
3551
3552<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3553style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3554mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3555style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3556</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3557configuration – <span class=SpellE>Pb’n’m</span></h4>
3558
3559<p class=MsoNormal>Since we want to be able to compare results, start a new
3560GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3561style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3562mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3563project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3564style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3565mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3566as…</span></b> and name it <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 <span
3569class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3570then your reference starting structure will be lost!). Then select the magnetic
3571phase and the General tab is displayed. Set the spin configuration to “<b
3572style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3573mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3574minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3577<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3578style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3579mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3580Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3581"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3582minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3583style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3585minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3586style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3587mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3588then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3589mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3590minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3591<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3592class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3593to the low angle peaks</p>
3594
3595<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3596 id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:471.75pt;
3597 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3598 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3599</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=442
3600src="SimpleMagnetic_files/image154.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3601
3602<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3603style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3604mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3605tab shows a very strong <span class=SpellE>Mz</span> component <span
3606class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3607class=SpellE>Mn</span> with the other two components near zero.</p>
3608
3609<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3610 id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3611 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3612 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3613</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3614src="SimpleMagnetic_files/image155.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3615
3616<p class=MsoNormal>Let’s test the next one.</p>
3617
3618<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3619style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3620mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3621style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3622</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3623configuration – <span class=SpellE>Pb’nm</span>’</h4>
3624
3625<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3626
3627<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3629mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3630minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3631normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3632minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3633project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3634the name <b style='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 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3637the magnetic phase and the General tab is displayed. Set the spin configuration
3638to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3639mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3640minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3641style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3642mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3643<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3644style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3645mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3646Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3647"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3648minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3649style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3651minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3652style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3653mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3654then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3655mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3656minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3657poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3658model. The plot is very similar</p>
3659
3660<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3661 id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3662 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3663 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3664</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3665src="SimpleMagnetic_files/image156.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3666
3667<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3668style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3669mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3670display shows a strong <span class=GramE>My</span> moment component with <span
3671class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3672
3673<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3674 id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3675 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3676 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3677</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3678src="SimpleMagnetic_files/image158.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3679
3680<p class=MsoNormal>We should now check the last spin configuration.</p>
3681
3682<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3683style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3684mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3685style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3686</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3687configuration – <span class=SpellE>Pbn’m</span>’</h4>
3688
3689<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3690style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3692minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3693normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3694minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3695project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3696the name <b style='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 <span class=SpellE>brr.gpx</span></span></b>. Then select
3699the magnetic phase and the General tab is displayed. Set the spin configuration
3700to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3702minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3704mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3705<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3706style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3707mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3708Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3709"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3710minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3711style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3712mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3713minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3714style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3715mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3716then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3717mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3718minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3719the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3720class=SpellE>rbr</span>” one. The plot is very similar</p>
3721
3722<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3723 id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3724 height:333pt;visibility:visible;mso-wrap-style:square'>
3725 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3726</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3727src="SimpleMagnetic_files/image160.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3728
3729<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3730class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3731small.</p>
3732
3733<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3734 id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3735 height:81pt;visibility:visible;mso-wrap-style:square'>
3736 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3737</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3738src="SimpleMagnetic_files/image175.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3739
3740<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3741
3742<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3743not correct, but which one of the other three is difficult to choose at
3744present. Let’s complete the refinement on each one and see where that leads.
3745All that is required is to add the remaining atom parameters (<b
3746style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3748minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3751For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3752and “<span class=SpellE>brr</span>” models go to each phase <b
3753style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3754mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3755minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
3756style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3757mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3758minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3761for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3762normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3763minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3764terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3765mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3766minor-latin'>6</span></b> for each; that will provide slight improvement as
3767well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3768"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3769minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3770each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3771model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3772model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3773model <span class=SpellE>Rwp</span>=7.591%.</p>
3774
3775<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3776class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3777class=GramE>My</span> component of the magnetic moment is quite close to zero
3778(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3779style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3781minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3782style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3783mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3784minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3785Repeat <b style='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'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3788for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3789for the “<span class=SpellE>brr</span>” model indicating a slight preference
3790for the latter. A very close look at the peak at 32.7°2&#920; gives some
3791indication of where this small difference in residual comes from (“<span
3792class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3793right).The plots are the square root of intensity and the weighted difference
3794is shown below. </p>
3795
3796<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3797 id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3798 height:511.5pt;visibility:visible;mso-wrap-style:square'>
3799 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3800</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=682
3801src="SimpleMagnetic_files/image179.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3802 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3803 height:510pt;visibility:visible;mso-wrap-style:square'>
3804 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3805</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3806src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3807
3808<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3809&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3810class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3811contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3812fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3813the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3814as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3815structure looks like</p>
3816
3817<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3818 id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3819 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3820 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3821</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3822src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3823
3824<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3825arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3826=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3827x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3828slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3829put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3830at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3831
3832<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3833
3834<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3835
3836<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3837
3838</div>
3839
3840</body>
3841
3842</html>
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