source: Tutorials/SimpleMagnetic/SimpleMagnetic.htm @ 3480

Last change on this file since 3480 was 3480, checked in by vondreele, 3 years ago

fix

  • Property svn:mime-type set to text/html
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415  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/>
416  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
417  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
418  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
419  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
420  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
421  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
422  <w:LsdException Locked="false" Priority="34" QFormat="true"
423   Name="List Paragraph"/>
424  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
425  <w:LsdException Locked="false" Priority="30" QFormat="true"
426   Name="Intense Quote"/>
427  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
428  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
429  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
430  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
431  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
432  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
433  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
434  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
435  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
436  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
437  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
438  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
441  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
442  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
443  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
444  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
445  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
446  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
447  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
448  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
449  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
450  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
451  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
452  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
455  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
456  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
457  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
458  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
459  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
460  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
461  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
462  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
463  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
464  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
465  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
466  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
469  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
470  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
471  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
472  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
473  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
474  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
475  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
476  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
477  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
478  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
479  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
480  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
483  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
484  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
485  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
486  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
487  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
488  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
489  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
490  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
491  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
492  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
493  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
494  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
497  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
498  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
499  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
500  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
501  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
502  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
503  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
504  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
505  <w:LsdException Locked="false" Priority="19" QFormat="true"
506   Name="Subtle Emphasis"/>
507  <w:LsdException Locked="false" Priority="21" QFormat="true"
508   Name="Intense Emphasis"/>
509  <w:LsdException Locked="false" Priority="31" QFormat="true"
510   Name="Subtle Reference"/>
511  <w:LsdException Locked="false" Priority="32" QFormat="true"
512   Name="Intense Reference"/>
513  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
514  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
515   UnhideWhenUsed="true" Name="Bibliography"/>
516  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
517   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
518  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
519  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
520  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
521  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
522  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
523  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
524  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
525  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
526  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
527  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
528  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
529  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
530  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
531  <w:LsdException Locked="false" Priority="46"
532   Name="Grid Table 1 Light Accent 1"/>
533  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
534  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
535  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
536  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
537  <w:LsdException Locked="false" Priority="51"
538   Name="Grid Table 6 Colorful Accent 1"/>
539  <w:LsdException Locked="false" Priority="52"
540   Name="Grid Table 7 Colorful Accent 1"/>
541  <w:LsdException Locked="false" Priority="46"
542   Name="Grid Table 1 Light Accent 2"/>
543  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
544  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
545  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
546  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
547  <w:LsdException Locked="false" Priority="51"
548   Name="Grid Table 6 Colorful Accent 2"/>
549  <w:LsdException Locked="false" Priority="52"
550   Name="Grid Table 7 Colorful Accent 2"/>
551  <w:LsdException Locked="false" Priority="46"
552   Name="Grid Table 1 Light Accent 3"/>
553  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
554  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
555  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
556  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
557  <w:LsdException Locked="false" Priority="51"
558   Name="Grid Table 6 Colorful Accent 3"/>
559  <w:LsdException Locked="false" Priority="52"
560   Name="Grid Table 7 Colorful Accent 3"/>
561  <w:LsdException Locked="false" Priority="46"
562   Name="Grid Table 1 Light Accent 4"/>
563  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
564  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
565  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
566  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
567  <w:LsdException Locked="false" Priority="51"
568   Name="Grid Table 6 Colorful Accent 4"/>
569  <w:LsdException Locked="false" Priority="52"
570   Name="Grid Table 7 Colorful Accent 4"/>
571  <w:LsdException Locked="false" Priority="46"
572   Name="Grid Table 1 Light Accent 5"/>
573  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
574  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
575  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
576  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
577  <w:LsdException Locked="false" Priority="51"
578   Name="Grid Table 6 Colorful Accent 5"/>
579  <w:LsdException Locked="false" Priority="52"
580   Name="Grid Table 7 Colorful Accent 5"/>
581  <w:LsdException Locked="false" Priority="46"
582   Name="Grid Table 1 Light Accent 6"/>
583  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
584  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
585  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
586  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
587  <w:LsdException Locked="false" Priority="51"
588   Name="Grid Table 6 Colorful Accent 6"/>
589  <w:LsdException Locked="false" Priority="52"
590   Name="Grid Table 7 Colorful Accent 6"/>
591  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
592  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
593  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
594  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
595  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
596  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
597  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
598  <w:LsdException Locked="false" Priority="46"
599   Name="List Table 1 Light Accent 1"/>
600  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
601  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
602  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
603  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
604  <w:LsdException Locked="false" Priority="51"
605   Name="List Table 6 Colorful Accent 1"/>
606  <w:LsdException Locked="false" Priority="52"
607   Name="List Table 7 Colorful Accent 1"/>
608  <w:LsdException Locked="false" Priority="46"
609   Name="List Table 1 Light Accent 2"/>
610  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
611  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
612  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
613  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
614  <w:LsdException Locked="false" Priority="51"
615   Name="List Table 6 Colorful Accent 2"/>
616  <w:LsdException Locked="false" Priority="52"
617   Name="List Table 7 Colorful Accent 2"/>
618  <w:LsdException Locked="false" Priority="46"
619   Name="List Table 1 Light Accent 3"/>
620  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
621  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
622  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
623  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
624  <w:LsdException Locked="false" Priority="51"
625   Name="List Table 6 Colorful Accent 3"/>
626  <w:LsdException Locked="false" Priority="52"
627   Name="List Table 7 Colorful Accent 3"/>
628  <w:LsdException Locked="false" Priority="46"
629   Name="List Table 1 Light Accent 4"/>
630  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
631  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
632  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
633  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
634  <w:LsdException Locked="false" Priority="51"
635   Name="List Table 6 Colorful Accent 4"/>
636  <w:LsdException Locked="false" Priority="52"
637   Name="List Table 7 Colorful Accent 4"/>
638  <w:LsdException Locked="false" Priority="46"
639   Name="List Table 1 Light Accent 5"/>
640  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
641  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
642  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
643  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
644  <w:LsdException Locked="false" Priority="51"
645   Name="List Table 6 Colorful Accent 5"/>
646  <w:LsdException Locked="false" Priority="52"
647   Name="List Table 7 Colorful Accent 5"/>
648  <w:LsdException Locked="false" Priority="46"
649   Name="List Table 1 Light Accent 6"/>
650  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
651  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
652  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
653  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
654  <w:LsdException Locked="false" Priority="51"
655   Name="List Table 6 Colorful Accent 6"/>
656  <w:LsdException Locked="false" Priority="52"
657   Name="List Table 7 Colorful Accent 6"/>
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785        margin-right:0in;
786        mso-margin-bottom-alt:auto;
787        margin-left:0in;
788        mso-pagination:widow-orphan;
789        mso-outline-level:5;
790        font-size:12.0pt;
791        font-family:"Times New Roman",serif;
792        mso-fareast-font-family:"Times New Roman";
793        mso-fareast-theme-font:minor-fareast;
794        color:#4F4FFF;
795        font-weight:bold;}
796p.MsoTitle, li.MsoTitle, div.MsoTitle
797        {mso-style-noshow:yes;
798        mso-style-priority:10;
799        mso-style-unhide:no;
800        mso-style-qformat:yes;
801        mso-style-link:"Title Char";
802        mso-style-next:Normal;
803        margin-top:0in;
804        margin-right:0in;
805        margin-bottom:15.0pt;
806        margin-left:0in;
807        mso-add-space:auto;
808        mso-pagination:widow-orphan;
809        border:none;
810        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
811        mso-border-bottom-themecolor:accent1;
812        padding:0in;
813        mso-padding-alt:0in 0in 4.0pt 0in;
814        font-size:26.0pt;
815        font-family:"Calibri Light",sans-serif;
816        mso-ascii-font-family:"Calibri Light";
817        mso-ascii-theme-font:major-latin;
818        mso-fareast-font-family:"Times New Roman";
819        mso-fareast-theme-font:major-fareast;
820        mso-hansi-font-family:"Calibri Light";
821        mso-hansi-theme-font:major-latin;
822        mso-bidi-font-family:"Times New Roman";
823        mso-bidi-theme-font:major-bidi;
824        color:#323E4F;
825        mso-themecolor:text2;
826        mso-themeshade:191;
827        letter-spacing:.25pt;
828        mso-font-kerning:14.0pt;}
829p.MsoTitleCxSpFirst, li.MsoTitleCxSpFirst, div.MsoTitleCxSpFirst
830        {mso-style-noshow:yes;
831        mso-style-priority:10;
832        mso-style-unhide:no;
833        mso-style-qformat:yes;
834        mso-style-link:"Title Char";
835        mso-style-next:Normal;
836        mso-style-type:export-only;
837        margin:0in;
838        margin-bottom:.0001pt;
839        mso-add-space:auto;
840        mso-pagination:widow-orphan;
841        border:none;
842        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
843        mso-border-bottom-themecolor:accent1;
844        padding:0in;
845        mso-padding-alt:0in 0in 4.0pt 0in;
846        font-size:26.0pt;
847        font-family:"Calibri Light",sans-serif;
848        mso-ascii-font-family:"Calibri Light";
849        mso-ascii-theme-font:major-latin;
850        mso-fareast-font-family:"Times New Roman";
851        mso-fareast-theme-font:major-fareast;
852        mso-hansi-font-family:"Calibri Light";
853        mso-hansi-theme-font:major-latin;
854        mso-bidi-font-family:"Times New Roman";
855        mso-bidi-theme-font:major-bidi;
856        color:#323E4F;
857        mso-themecolor:text2;
858        mso-themeshade:191;
859        letter-spacing:.25pt;
860        mso-font-kerning:14.0pt;}
861p.MsoTitleCxSpMiddle, li.MsoTitleCxSpMiddle, div.MsoTitleCxSpMiddle
862        {mso-style-noshow:yes;
863        mso-style-priority:10;
864        mso-style-unhide:no;
865        mso-style-qformat:yes;
866        mso-style-link:"Title Char";
867        mso-style-next:Normal;
868        mso-style-type:export-only;
869        margin:0in;
870        margin-bottom:.0001pt;
871        mso-add-space:auto;
872        mso-pagination:widow-orphan;
873        border:none;
874        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
875        mso-border-bottom-themecolor:accent1;
876        padding:0in;
877        mso-padding-alt:0in 0in 4.0pt 0in;
878        font-size:26.0pt;
879        font-family:"Calibri Light",sans-serif;
880        mso-ascii-font-family:"Calibri Light";
881        mso-ascii-theme-font:major-latin;
882        mso-fareast-font-family:"Times New Roman";
883        mso-fareast-theme-font:major-fareast;
884        mso-hansi-font-family:"Calibri Light";
885        mso-hansi-theme-font:major-latin;
886        mso-bidi-font-family:"Times New Roman";
887        mso-bidi-theme-font:major-bidi;
888        color:#323E4F;
889        mso-themecolor:text2;
890        mso-themeshade:191;
891        letter-spacing:.25pt;
892        mso-font-kerning:14.0pt;}
893p.MsoTitleCxSpLast, li.MsoTitleCxSpLast, div.MsoTitleCxSpLast
894        {mso-style-noshow:yes;
895        mso-style-priority:10;
896        mso-style-unhide:no;
897        mso-style-qformat:yes;
898        mso-style-link:"Title Char";
899        mso-style-next:Normal;
900        mso-style-type:export-only;
901        margin-top:0in;
902        margin-right:0in;
903        margin-bottom:15.0pt;
904        margin-left:0in;
905        mso-add-space:auto;
906        mso-pagination:widow-orphan;
907        border:none;
908        mso-border-bottom-alt:solid #5B9BD5 1.0pt;
909        mso-border-bottom-themecolor:accent1;
910        padding:0in;
911        mso-padding-alt:0in 0in 4.0pt 0in;
912        font-size:26.0pt;
913        font-family:"Calibri Light",sans-serif;
914        mso-ascii-font-family:"Calibri Light";
915        mso-ascii-theme-font:major-latin;
916        mso-fareast-font-family:"Times New Roman";
917        mso-fareast-theme-font:major-fareast;
918        mso-hansi-font-family:"Calibri Light";
919        mso-hansi-theme-font:major-latin;
920        mso-bidi-font-family:"Times New Roman";
921        mso-bidi-theme-font:major-bidi;
922        color:#323E4F;
923        mso-themecolor:text2;
924        mso-themeshade:191;
925        letter-spacing:.25pt;
926        mso-font-kerning:14.0pt;}
927a:link, span.MsoHyperlink
928        {mso-style-noshow:yes;
929        mso-style-priority:99;
930        color:blue;
931        text-decoration:underline;
932        text-underline:single;}
933a:visited, span.MsoHyperlinkFollowed
934        {mso-style-noshow:yes;
935        mso-style-priority:99;
936        color:purple;
937        text-decoration:underline;
938        text-underline:single;}
939p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
940        {mso-style-noshow:yes;
941        mso-style-priority:99;
942        mso-style-link:"Document Map Char";
943        margin:0in;
944        margin-bottom:.0001pt;
945        mso-pagination:widow-orphan;
946        font-size:8.0pt;
947        font-family:"Tahoma",sans-serif;
948        mso-fareast-font-family:"Times New Roman";
949        mso-fareast-theme-font:minor-fareast;}
950p
951        {mso-style-noshow:yes;
952        mso-style-priority:99;
953        mso-margin-top-alt:auto;
954        margin-right:0in;
955        mso-margin-bottom-alt:auto;
956        margin-left:0in;
957        mso-pagination:widow-orphan;
958        font-size:12.0pt;
959        font-family:"Times New Roman",serif;
960        mso-fareast-font-family:"Times New Roman";
961        mso-fareast-theme-font:minor-fareast;}
962pre
963        {mso-style-noshow:yes;
964        mso-style-priority:99;
965        mso-style-link:"HTML Preformatted Char";
966        margin:0in;
967        margin-bottom:.0001pt;
968        mso-pagination:widow-orphan;
969        tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt;
970        font-size:10.0pt;
971        font-family:"Courier New";
972        mso-fareast-font-family:"Times New Roman";}
973p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
974        {mso-style-noshow:yes;
975        mso-style-priority:99;
976        mso-style-link:"Balloon Text Char";
977        margin:0in;
978        margin-bottom:.0001pt;
979        mso-pagination:widow-orphan;
980        font-size:8.0pt;
981        font-family:"Tahoma",sans-serif;
982        mso-fareast-font-family:"Times New Roman";
983        mso-fareast-theme-font:minor-fareast;}
984span.MsoPlaceholderText
985        {mso-style-noshow:yes;
986        mso-style-priority:99;
987        mso-style-unhide:no;
988        color:gray;}
989p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
990        {mso-style-noshow:yes;
991        mso-style-priority:1;
992        mso-style-unhide:no;
993        mso-style-qformat:yes;
994        mso-style-parent:"";
995        margin:0in;
996        margin-bottom:.0001pt;
997        mso-pagination:widow-orphan;
998        font-size:12.0pt;
999        font-family:"Times New Roman",serif;
1000        mso-fareast-font-family:"Times New Roman";
1001        mso-fareast-theme-font:minor-fareast;}
1002p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
1003        {mso-style-noshow:yes;
1004        mso-style-priority:34;
1005        mso-style-unhide:no;
1006        mso-style-qformat:yes;
1007        margin-top:0in;
1008        margin-right:0in;
1009        margin-bottom:0in;
1010        margin-left:.5in;
1011        margin-bottom:.0001pt;
1012        mso-add-space:auto;
1013        mso-pagination:widow-orphan;
1014        font-size:12.0pt;
1015        font-family:"Times New Roman",serif;
1016        mso-fareast-font-family:"Times New Roman";
1017        mso-fareast-theme-font:minor-fareast;}
1018p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
1019        {mso-style-noshow:yes;
1020        mso-style-priority:34;
1021        mso-style-unhide:no;
1022        mso-style-qformat:yes;
1023        mso-style-type:export-only;
1024        margin-top:0in;
1025        margin-right:0in;
1026        margin-bottom:0in;
1027        margin-left:.5in;
1028        margin-bottom:.0001pt;
1029        mso-add-space:auto;
1030        mso-pagination:widow-orphan;
1031        font-size:12.0pt;
1032        font-family:"Times New Roman",serif;
1033        mso-fareast-font-family:"Times New Roman";
1034        mso-fareast-theme-font:minor-fareast;}
1035p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
1036        {mso-style-noshow:yes;
1037        mso-style-priority:34;
1038        mso-style-unhide:no;
1039        mso-style-qformat:yes;
1040        mso-style-type:export-only;
1041        margin-top:0in;
1042        margin-right:0in;
1043        margin-bottom:0in;
1044        margin-left:.5in;
1045        margin-bottom:.0001pt;
1046        mso-add-space:auto;
1047        mso-pagination:widow-orphan;
1048        font-size:12.0pt;
1049        font-family:"Times New Roman",serif;
1050        mso-fareast-font-family:"Times New Roman";
1051        mso-fareast-theme-font:minor-fareast;}
1052p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
1053        {mso-style-noshow:yes;
1054        mso-style-priority:34;
1055        mso-style-unhide:no;
1056        mso-style-qformat:yes;
1057        mso-style-type:export-only;
1058        margin-top:0in;
1059        margin-right:0in;
1060        margin-bottom:0in;
1061        margin-left:.5in;
1062        margin-bottom:.0001pt;
1063        mso-add-space:auto;
1064        mso-pagination:widow-orphan;
1065        font-size:12.0pt;
1066        font-family:"Times New Roman",serif;
1067        mso-fareast-font-family:"Times New Roman";
1068        mso-fareast-theme-font:minor-fareast;}
1069span.MsoIntenseReference
1070        {mso-style-priority:32;
1071        mso-style-unhide:no;
1072        mso-style-qformat:yes;
1073        font-variant:small-caps;
1074        color:#ED7D31;
1075        mso-themecolor:accent2;
1076        letter-spacing:.25pt;
1077        font-weight:bold;
1078        text-decoration:underline;
1079        text-underline:single;}
1080span.Heading1Char
1081        {mso-style-name:"Heading 1 Char";
1082        mso-style-priority:9;
1083        mso-style-unhide:no;
1084        mso-style-locked:yes;
1085        mso-style-link:"Heading 1";
1086        mso-ansi-font-size:24.0pt;
1087        mso-bidi-font-size:24.0pt;
1088        font-family:"Times New Roman",serif;
1089        mso-ascii-font-family:"Times New Roman";
1090        mso-fareast-font-family:"Times New Roman";
1091        mso-fareast-theme-font:minor-fareast;
1092        mso-hansi-font-family:"Times New Roman";
1093        mso-bidi-font-family:"Times New Roman";
1094        mso-font-kerning:18.0pt;
1095        font-weight:bold;}
1096span.Heading2Char
1097        {mso-style-name:"Heading 2 Char";
1098        mso-style-noshow:yes;
1099        mso-style-priority:9;
1100        mso-style-unhide:no;
1101        mso-style-locked:yes;
1102        mso-style-link:"Heading 2";
1103        mso-ansi-font-size:18.0pt;
1104        mso-bidi-font-size:18.0pt;
1105        font-family:"Times New Roman",serif;
1106        mso-ascii-font-family:"Times New Roman";
1107        mso-fareast-font-family:"Times New Roman";
1108        mso-fareast-theme-font:minor-fareast;
1109        mso-hansi-font-family:"Times New Roman";
1110        mso-bidi-font-family:"Times New Roman";
1111        font-weight:bold;}
1112span.Heading3Char
1113        {mso-style-name:"Heading 3 Char";
1114        mso-style-noshow:yes;
1115        mso-style-priority:9;
1116        mso-style-unhide:no;
1117        mso-style-locked:yes;
1118        mso-style-link:"Heading 3";
1119        mso-ansi-font-size:13.5pt;
1120        mso-bidi-font-size:13.5pt;
1121        font-family:"Times New Roman",serif;
1122        mso-ascii-font-family:"Times New Roman";
1123        mso-fareast-font-family:"Times New Roman";
1124        mso-fareast-theme-font:minor-fareast;
1125        mso-hansi-font-family:"Times New Roman";
1126        mso-bidi-font-family:"Times New Roman";
1127        font-weight:bold;}
1128span.Heading4Char
1129        {mso-style-name:"Heading 4 Char";
1130        mso-style-noshow:yes;
1131        mso-style-priority:9;
1132        mso-style-unhide:no;
1133        mso-style-locked:yes;
1134        mso-style-link:"Heading 4";
1135        mso-ansi-font-size:13.0pt;
1136        mso-bidi-font-size:13.0pt;
1137        font-family:"Calibri Light",sans-serif;
1138        mso-ascii-font-family:"Calibri Light";
1139        mso-ascii-theme-font:major-latin;
1140        mso-fareast-font-family:"Times New Roman";
1141        mso-fareast-theme-font:major-fareast;
1142        mso-hansi-font-family:"Calibri Light";
1143        mso-hansi-theme-font:major-latin;
1144        mso-bidi-font-family:"Times New Roman";
1145        mso-bidi-theme-font:major-bidi;
1146        color:#5B9BD5;
1147        mso-themecolor:accent1;
1148        font-weight:bold;
1149        font-style:italic;}
1150span.Heading5Char
1151        {mso-style-name:"Heading 5 Char";
1152        mso-style-noshow:yes;
1153        mso-style-priority:9;
1154        mso-style-unhide:no;
1155        mso-style-locked:yes;
1156        mso-style-link:"Heading 5";
1157        mso-ansi-font-size:12.0pt;
1158        mso-bidi-font-size:12.0pt;
1159        font-family:"Times New Roman",serif;
1160        mso-ascii-font-family:"Times New Roman";
1161        mso-fareast-font-family:"Times New Roman";
1162        mso-fareast-theme-font:minor-fareast;
1163        mso-hansi-font-family:"Times New Roman";
1164        mso-bidi-font-family:"Times New Roman";
1165        color:#4F4FFF;
1166        font-weight:bold;}
1167span.HTMLPreformattedChar
1168        {mso-style-name:"HTML Preformatted Char";
1169        mso-style-noshow:yes;
1170        mso-style-priority:99;
1171        mso-style-unhide:no;
1172        mso-style-locked:yes;
1173        mso-style-link:"HTML Preformatted";
1174        font-family:"Courier New";
1175        mso-ascii-font-family:"Courier New";
1176        mso-fareast-font-family:"Times New Roman";
1177        mso-hansi-font-family:"Courier New";
1178        mso-bidi-font-family:"Courier New";}
1179p.msonormal0, li.msonormal0, div.msonormal0
1180        {mso-style-name:msonormal;
1181        mso-style-noshow:yes;
1182        mso-style-priority:99;
1183        mso-style-unhide:no;
1184        mso-margin-top-alt:auto;
1185        margin-right:0in;
1186        mso-margin-bottom-alt:auto;
1187        margin-left:0in;
1188        mso-pagination:widow-orphan;
1189        font-size:12.0pt;
1190        font-family:"Times New Roman",serif;
1191        mso-fareast-font-family:"Times New Roman";
1192        mso-fareast-theme-font:minor-fareast;}
1193span.TitleChar
1194        {mso-style-name:"Title Char";
1195        mso-style-priority:10;
1196        mso-style-unhide:no;
1197        mso-style-locked:yes;
1198        mso-style-link:Title;
1199        mso-ansi-font-size:26.0pt;
1200        mso-bidi-font-size:26.0pt;
1201        font-family:"Calibri Light",sans-serif;
1202        mso-ascii-font-family:"Calibri Light";
1203        mso-ascii-theme-font:major-latin;
1204        mso-fareast-font-family:"Times New Roman";
1205        mso-fareast-theme-font:major-fareast;
1206        mso-hansi-font-family:"Calibri Light";
1207        mso-hansi-theme-font:major-latin;
1208        mso-bidi-font-family:"Times New Roman";
1209        mso-bidi-theme-font:major-bidi;
1210        color:#323E4F;
1211        mso-themecolor:text2;
1212        mso-themeshade:191;
1213        letter-spacing:.25pt;
1214        mso-font-kerning:14.0pt;}
1215span.DocumentMapChar
1216        {mso-style-name:"Document Map Char";
1217        mso-style-noshow:yes;
1218        mso-style-priority:99;
1219        mso-style-unhide:no;
1220        mso-style-locked:yes;
1221        mso-style-link:"Document Map";
1222        mso-ansi-font-size:8.0pt;
1223        mso-bidi-font-size:8.0pt;
1224        font-family:"Tahoma",sans-serif;
1225        mso-ascii-font-family:Tahoma;
1226        mso-fareast-font-family:"Times New Roman";
1227        mso-fareast-theme-font:minor-fareast;
1228        mso-hansi-font-family:Tahoma;
1229        mso-bidi-font-family:Tahoma;}
1230span.BalloonTextChar
1231        {mso-style-name:"Balloon Text Char";
1232        mso-style-noshow:yes;
1233        mso-style-priority:99;
1234        mso-style-unhide:no;
1235        mso-style-locked:yes;
1236        mso-style-link:"Balloon Text";
1237        mso-ansi-font-size:8.0pt;
1238        mso-bidi-font-size:8.0pt;
1239        font-family:"Tahoma",sans-serif;
1240        mso-ascii-font-family:Tahoma;
1241        mso-fareast-font-family:"Times New Roman";
1242        mso-fareast-theme-font:minor-fareast;
1243        mso-hansi-font-family:Tahoma;
1244        mso-bidi-font-family:Tahoma;}
1245span.SpellE
1246        {mso-style-name:"";
1247        mso-spl-e:yes;}
1248span.GramE
1249        {mso-style-name:"";
1250        mso-gram-e:yes;}
1251.MsoChpDefault
1252        {mso-style-type:export-only;
1253        mso-default-props:yes;
1254        font-size:10.0pt;
1255        mso-ansi-font-size:10.0pt;
1256        mso-bidi-font-size:10.0pt;
1257        font-family:"Calibri",sans-serif;
1258        mso-ascii-font-family:Calibri;
1259        mso-ascii-theme-font:minor-latin;
1260        mso-fareast-font-family:Calibri;
1261        mso-fareast-theme-font:minor-latin;
1262        mso-hansi-font-family:Calibri;
1263        mso-hansi-theme-font:minor-latin;
1264        mso-bidi-font-family:"Times New Roman";
1265        mso-bidi-theme-font:minor-bidi;}
1266@page WordSection1
1267        {size:8.5in 11.0in;
1268        margin:1.0in 1.0in 1.0in 1.0in;
1269        mso-header-margin:.5in;
1270        mso-footer-margin:.5in;
1271        mso-paper-source:0;}
1272div.WordSection1
1273        {page:WordSection1;}
1274 /* List Definitions */
1275 @list l0
1276        {mso-list-id:15860155;
1277        mso-list-type:hybrid;
1278        mso-list-template-ids:234676978 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1279@list l0:level1
1280        {mso-level-tab-stop:none;
1281        mso-level-number-position:left;
1282        margin-left:.75in;
1283        text-indent:-.25in;}
1284@list l0:level2
1285        {mso-level-number-format:alpha-lower;
1286        mso-level-tab-stop:none;
1287        mso-level-number-position:left;
1288        margin-left:1.25in;
1289        text-indent:-.25in;}
1290@list l0:level3
1291        {mso-level-number-format:roman-lower;
1292        mso-level-tab-stop:none;
1293        mso-level-number-position:right;
1294        margin-left:1.75in;
1295        text-indent:-9.0pt;}
1296@list l0:level4
1297        {mso-level-tab-stop:none;
1298        mso-level-number-position:left;
1299        margin-left:2.25in;
1300        text-indent:-.25in;}
1301@list l0:level5
1302        {mso-level-number-format:alpha-lower;
1303        mso-level-tab-stop:none;
1304        mso-level-number-position:left;
1305        margin-left:2.75in;
1306        text-indent:-.25in;}
1307@list l0:level6
1308        {mso-level-number-format:roman-lower;
1309        mso-level-tab-stop:none;
1310        mso-level-number-position:right;
1311        margin-left:3.25in;
1312        text-indent:-9.0pt;}
1313@list l0:level7
1314        {mso-level-tab-stop:none;
1315        mso-level-number-position:left;
1316        margin-left:3.75in;
1317        text-indent:-.25in;}
1318@list l0:level8
1319        {mso-level-number-format:alpha-lower;
1320        mso-level-tab-stop:none;
1321        mso-level-number-position:left;
1322        margin-left:4.25in;
1323        text-indent:-.25in;}
1324@list l0:level9
1325        {mso-level-number-format:roman-lower;
1326        mso-level-tab-stop:none;
1327        mso-level-number-position:right;
1328        margin-left:4.75in;
1329        text-indent:-9.0pt;}
1330@list l1
1331        {mso-list-id:608973138;
1332        mso-list-type:hybrid;
1333        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1334@list l1:level1
1335        {mso-level-tab-stop:none;
1336        mso-level-number-position:left;
1337        margin-left:.25in;
1338        text-indent:-.25in;}
1339@list l1:level2
1340        {mso-level-number-format:alpha-lower;
1341        mso-level-tab-stop:none;
1342        mso-level-number-position:left;
1343        margin-left:.75in;
1344        text-indent:-.25in;}
1345@list l1:level3
1346        {mso-level-number-format:roman-lower;
1347        mso-level-tab-stop:none;
1348        mso-level-number-position:right;
1349        margin-left:1.25in;
1350        text-indent:-9.0pt;}
1351@list l1:level4
1352        {mso-level-tab-stop:none;
1353        mso-level-number-position:left;
1354        margin-left:1.75in;
1355        text-indent:-.25in;}
1356@list l1:level5
1357        {mso-level-number-format:alpha-lower;
1358        mso-level-tab-stop:none;
1359        mso-level-number-position:left;
1360        margin-left:2.25in;
1361        text-indent:-.25in;}
1362@list l1:level6
1363        {mso-level-number-format:roman-lower;
1364        mso-level-tab-stop:none;
1365        mso-level-number-position:right;
1366        margin-left:2.75in;
1367        text-indent:-9.0pt;}
1368@list l1:level7
1369        {mso-level-tab-stop:none;
1370        mso-level-number-position:left;
1371        margin-left:3.25in;
1372        text-indent:-.25in;}
1373@list l1:level8
1374        {mso-level-number-format:alpha-lower;
1375        mso-level-tab-stop:none;
1376        mso-level-number-position:left;
1377        margin-left:3.75in;
1378        text-indent:-.25in;}
1379@list l1:level9
1380        {mso-level-number-format:roman-lower;
1381        mso-level-tab-stop:none;
1382        mso-level-number-position:right;
1383        margin-left:4.25in;
1384        text-indent:-9.0pt;}
1385@list l2
1386        {mso-list-id:724838487;
1387        mso-list-type:hybrid;
1388        mso-list-template-ids:-1805223932 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1389@list l2:level1
1390        {mso-level-tab-stop:none;
1391        mso-level-number-position:left;
1392        text-indent:-.25in;}
1393@list l2:level2
1394        {mso-level-number-format:alpha-lower;
1395        mso-level-tab-stop:none;
1396        mso-level-number-position:left;
1397        text-indent:-.25in;}
1398@list l2:level3
1399        {mso-level-number-format:roman-lower;
1400        mso-level-tab-stop:none;
1401        mso-level-number-position:right;
1402        text-indent:-9.0pt;}
1403@list l2:level4
1404        {mso-level-tab-stop:none;
1405        mso-level-number-position:left;
1406        text-indent:-.25in;}
1407@list l2:level5
1408        {mso-level-number-format:alpha-lower;
1409        mso-level-tab-stop:none;
1410        mso-level-number-position:left;
1411        text-indent:-.25in;}
1412@list l2:level6
1413        {mso-level-number-format:roman-lower;
1414        mso-level-tab-stop:none;
1415        mso-level-number-position:right;
1416        text-indent:-9.0pt;}
1417@list l2:level7
1418        {mso-level-tab-stop:none;
1419        mso-level-number-position:left;
1420        text-indent:-.25in;}
1421@list l2:level8
1422        {mso-level-number-format:alpha-lower;
1423        mso-level-tab-stop:none;
1424        mso-level-number-position:left;
1425        text-indent:-.25in;}
1426@list l2:level9
1427        {mso-level-number-format:roman-lower;
1428        mso-level-tab-stop:none;
1429        mso-level-number-position:right;
1430        text-indent:-9.0pt;}
1431@list l3
1432        {mso-list-id:974749577;
1433        mso-list-type:hybrid;
1434        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1435@list l3:level1
1436        {mso-level-tab-stop:none;
1437        mso-level-number-position:left;
1438        margin-left:.75in;
1439        text-indent:-.25in;}
1440@list l3:level2
1441        {mso-level-number-format:alpha-lower;
1442        mso-level-tab-stop:none;
1443        mso-level-number-position:left;
1444        margin-left:1.25in;
1445        text-indent:-.25in;}
1446@list l3:level3
1447        {mso-level-number-format:roman-lower;
1448        mso-level-tab-stop:none;
1449        mso-level-number-position:right;
1450        margin-left:1.75in;
1451        text-indent:-9.0pt;}
1452@list l3:level4
1453        {mso-level-tab-stop:none;
1454        mso-level-number-position:left;
1455        margin-left:2.25in;
1456        text-indent:-.25in;}
1457@list l3:level5
1458        {mso-level-number-format:alpha-lower;
1459        mso-level-tab-stop:none;
1460        mso-level-number-position:left;
1461        margin-left:2.75in;
1462        text-indent:-.25in;}
1463@list l3:level6
1464        {mso-level-number-format:roman-lower;
1465        mso-level-tab-stop:none;
1466        mso-level-number-position:right;
1467        margin-left:3.25in;
1468        text-indent:-9.0pt;}
1469@list l3:level7
1470        {mso-level-tab-stop:none;
1471        mso-level-number-position:left;
1472        margin-left:3.75in;
1473        text-indent:-.25in;}
1474@list l3:level8
1475        {mso-level-number-format:alpha-lower;
1476        mso-level-tab-stop:none;
1477        mso-level-number-position:left;
1478        margin-left:4.25in;
1479        text-indent:-.25in;}
1480@list l3:level9
1481        {mso-level-number-format:roman-lower;
1482        mso-level-tab-stop:none;
1483        mso-level-number-position:right;
1484        margin-left:4.75in;
1485        text-indent:-9.0pt;}
1486@list l4
1487        {mso-list-id:1479684003;
1488        mso-list-type:hybrid;
1489        mso-list-template-ids:1678017270 -1895020378 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1490@list l4:level1
1491        {mso-level-tab-stop:none;
1492        mso-level-number-position:left;
1493        margin-left:.25in;
1494        text-indent:-.25in;}
1495@list l4:level2
1496        {mso-level-number-format:alpha-lower;
1497        mso-level-tab-stop:none;
1498        mso-level-number-position:left;
1499        margin-left:.75in;
1500        text-indent:-.25in;}
1501@list l4:level3
1502        {mso-level-number-format:roman-lower;
1503        mso-level-tab-stop:none;
1504        mso-level-number-position:right;
1505        margin-left:1.25in;
1506        text-indent:-9.0pt;}
1507@list l4:level4
1508        {mso-level-tab-stop:none;
1509        mso-level-number-position:left;
1510        margin-left:1.75in;
1511        text-indent:-.25in;}
1512@list l4:level5
1513        {mso-level-number-format:alpha-lower;
1514        mso-level-tab-stop:none;
1515        mso-level-number-position:left;
1516        margin-left:2.25in;
1517        text-indent:-.25in;}
1518@list l4:level6
1519        {mso-level-number-format:roman-lower;
1520        mso-level-tab-stop:none;
1521        mso-level-number-position:right;
1522        margin-left:2.75in;
1523        text-indent:-9.0pt;}
1524@list l4:level7
1525        {mso-level-tab-stop:none;
1526        mso-level-number-position:left;
1527        margin-left:3.25in;
1528        text-indent:-.25in;}
1529@list l4:level8
1530        {mso-level-number-format:alpha-lower;
1531        mso-level-tab-stop:none;
1532        mso-level-number-position:left;
1533        margin-left:3.75in;
1534        text-indent:-.25in;}
1535@list l4:level9
1536        {mso-level-number-format:roman-lower;
1537        mso-level-tab-stop:none;
1538        mso-level-number-position:right;
1539        margin-left:4.25in;
1540        text-indent:-9.0pt;}
1541@list l5
1542        {mso-list-id:1494641284;
1543        mso-list-type:hybrid;
1544        mso-list-template-ids:1178630220 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1545@list l5:level1
1546        {mso-level-tab-stop:none;
1547        mso-level-number-position:left;
1548        margin-left:.25in;
1549        text-indent:-.25in;}
1550@list l5:level2
1551        {mso-level-number-format:alpha-lower;
1552        mso-level-tab-stop:none;
1553        mso-level-number-position:left;
1554        margin-left:.75in;
1555        text-indent:-.25in;}
1556@list l5:level3
1557        {mso-level-number-format:roman-lower;
1558        mso-level-tab-stop:none;
1559        mso-level-number-position:right;
1560        margin-left:1.25in;
1561        text-indent:-9.0pt;}
1562@list l5:level4
1563        {mso-level-tab-stop:none;
1564        mso-level-number-position:left;
1565        margin-left:1.75in;
1566        text-indent:-.25in;}
1567@list l5:level5
1568        {mso-level-number-format:alpha-lower;
1569        mso-level-tab-stop:none;
1570        mso-level-number-position:left;
1571        margin-left:2.25in;
1572        text-indent:-.25in;}
1573@list l5:level6
1574        {mso-level-number-format:roman-lower;
1575        mso-level-tab-stop:none;
1576        mso-level-number-position:right;
1577        margin-left:2.75in;
1578        text-indent:-9.0pt;}
1579@list l5:level7
1580        {mso-level-tab-stop:none;
1581        mso-level-number-position:left;
1582        margin-left:3.25in;
1583        text-indent:-.25in;}
1584@list l5:level8
1585        {mso-level-number-format:alpha-lower;
1586        mso-level-tab-stop:none;
1587        mso-level-number-position:left;
1588        margin-left:3.75in;
1589        text-indent:-.25in;}
1590@list l5:level9
1591        {mso-level-number-format:roman-lower;
1592        mso-level-tab-stop:none;
1593        mso-level-number-position:right;
1594        margin-left:4.25in;
1595        text-indent:-9.0pt;}
1596@list l6
1597        {mso-list-id:2054574863;
1598        mso-list-type:hybrid;
1599        mso-list-template-ids:-1794201240 2114096650 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1600@list l6:level1
1601        {mso-level-tab-stop:none;
1602        mso-level-number-position:left;
1603        text-indent:-.25in;}
1604@list l6:level2
1605        {mso-level-number-format:alpha-lower;
1606        mso-level-tab-stop:none;
1607        mso-level-number-position:left;
1608        text-indent:-.25in;}
1609@list l6:level3
1610        {mso-level-number-format:roman-lower;
1611        mso-level-tab-stop:none;
1612        mso-level-number-position:right;
1613        text-indent:-9.0pt;}
1614@list l6:level4
1615        {mso-level-tab-stop:none;
1616        mso-level-number-position:left;
1617        text-indent:-.25in;}
1618@list l6:level5
1619        {mso-level-number-format:alpha-lower;
1620        mso-level-tab-stop:none;
1621        mso-level-number-position:left;
1622        text-indent:-.25in;}
1623@list l6:level6
1624        {mso-level-number-format:roman-lower;
1625        mso-level-tab-stop:none;
1626        mso-level-number-position:right;
1627        text-indent:-9.0pt;}
1628@list l6:level7
1629        {mso-level-tab-stop:none;
1630        mso-level-number-position:left;
1631        text-indent:-.25in;}
1632@list l6:level8
1633        {mso-level-number-format:alpha-lower;
1634        mso-level-tab-stop:none;
1635        mso-level-number-position:left;
1636        text-indent:-.25in;}
1637@list l6:level9
1638        {mso-level-number-format:roman-lower;
1639        mso-level-tab-stop:none;
1640        mso-level-number-position:right;
1641        text-indent:-9.0pt;}
1642ol
1643        {margin-bottom:0in;}
1644ul
1645        {margin-bottom:0in;}
1646-->
1647</style>
1648<!--[if gte mso 10]>
1649<style>
1650 /* Style Definitions */
1651 table.MsoNormalTable
1652        {mso-style-name:"Table Normal";
1653        mso-tstyle-rowband-size:0;
1654        mso-tstyle-colband-size:0;
1655        mso-style-noshow:yes;
1656        mso-style-priority:99;
1657        mso-style-parent:"";
1658        mso-padding-alt:0in 5.4pt 0in 5.4pt;
1659        mso-para-margin:0in;
1660        mso-para-margin-bottom:.0001pt;
1661        mso-pagination:widow-orphan;
1662        font-size:10.0pt;
1663        font-family:"Calibri",sans-serif;
1664        mso-ascii-font-family:Calibri;
1665        mso-ascii-theme-font:minor-latin;
1666        mso-hansi-font-family:Calibri;
1667        mso-hansi-theme-font:minor-latin;
1668        mso-bidi-font-family:"Times New Roman";
1669        mso-bidi-theme-font:minor-bidi;}
1670</style>
1671<![endif]--><!--[if gte mso 9]><xml>
1672 <o:shapedefaults v:ext="edit" spidmax="1026"/>
1673</xml><![endif]--><!--[if gte mso 9]><xml>
1674 <o:shapelayout v:ext="edit">
1675  <o:idmap v:ext="edit" data="1"/>
1676 </o:shapelayout></xml><![endif]-->
1677</head>
1678
1679<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1680
1681<div class=WordSection1>
1682
1683<h1>Simple Magnetic Structures in GSAS-II </h1>
1684
1685<h2>Introduction</h2>
1686
1687<p class=MsoNormal>For magnetic neutron diffraction, the powder diffraction
1688structure factor consists of two non-interacting components.</p>
1689
1690<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1691
1692<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
1693 id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t"
1694 path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f">
1695 <v:stroke joinstyle="miter"/>
1696 <v:formulas>
1697  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1698  <v:f eqn="sum @0 1 0"/>
1699  <v:f eqn="sum 0 0 @1"/>
1700  <v:f eqn="prod @2 1 2"/>
1701  <v:f eqn="prod @3 21600 pixelWidth"/>
1702  <v:f eqn="prod @3 21600 pixelHeight"/>
1703  <v:f eqn="sum @0 0 1"/>
1704  <v:f eqn="prod @6 1 2"/>
1705  <v:f eqn="prod @7 21600 pixelWidth"/>
1706  <v:f eqn="sum @8 21600 0"/>
1707  <v:f eqn="prod @7 21600 pixelHeight"/>
1708  <v:f eqn="sum @10 21600 0"/>
1709 </v:formulas>
1710 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1711 <o:lock v:ext="edit" aspectratio="t"/>
1712</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1099" type="#_x0000_t75"
1713 style='width:261pt;height:37.5pt;visibility:visible;mso-wrap-style:square'>
1714 <v:imagedata src="SimpleMagnetic_files/image001.png" o:title=""/>
1715</v:shape><![endif]--><![if !vml]><img width=348 height=50
1716src="SimpleMagnetic_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1717
1718<p class=MsoNormal>To have this result, one assumes that the neutron beam is
1719not polarized, the sample has no texture and there is only elastic scattering.
1720The first term is the ordinary nuclear structure factor found for all
1721crystalline materials and the second is the magnetic scattering. Note that the
1722result is a sum of squares implying that the nuclear and magnetic scattering
1723intensities are summed to give the total that is measured in a magnetic powder
1724diffraction experiment. This allows us to model the structure as two separate
1725crystalline phases; one consists of the chemical arrangement of all the atoms
1726in the crystal structure described with a conventional unit cell and space
1727group, and the other contains only the magnetic atoms in a perhaps different
1728unit cell with a magnetic space group to describe the atom and magnetic moment
1729arrangement. Needless to say both phases must describe the same atomic
1730arrangement for the magnetic ions; these will be linked as needed by
1731constraints in order to maintain this arrangement.</p>
1732
1733<p class=MsoNormal>The magnetic scattering component has two factors</p>
1734
1735<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1736
1737<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1738 id="Picture_x0020_2" o:spid="_x0000_i1098" type="#_x0000_t75" style='width:103.5pt;
1739 height:48pt;visibility:visible;mso-wrap-style:square'>
1740 <v:imagedata src="SimpleMagnetic_files/image002.png" o:title=""/>
1741</v:shape><![endif]--><![if !vml]><img width=138 height=64
1742src="SimpleMagnetic_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1743
1744<p class=MsoNormal>The second term (<i style='mso-bidi-font-style:normal'>p<sub>m</sub></i>)
1745is a scalar containing the magnetic form factor (<span class=SpellE><i
1746style='mso-bidi-font-style:normal'>f<sub>m</sub></i></span>), the magnetic
1747moment magnitude (<i style='mso-bidi-font-style:normal'>S<sub>m</sub></i>) and
1748a scaling factor ~0.539x10<sup>-12</sup> cm which is on the same scale as the
1749normal neutron scattering lengths. Thus, magnetic scattering intensities are
1750similar to those from the chemical structure. The first term (<span
1751class=SpellE><span class=GramE><b style='mso-bidi-font-weight:normal'>q<sub>m</sub></b></span></span>)
1752depends on the projection of the magnetic moment onto the scattering vector for
1753the reflection. If the scattering vector (unit vector <span class=SpellE><b
1754style='mso-bidi-font-weight:normal'>&#949;<sub>h</sub></b></span>) is parallel
1755to the magnetic (unit vector <b style='mso-bidi-font-weight:normal'>K<sub>m</sub></b>)
1756then the magnetic scattering intensity is zero and is large if the vectors are
1757perpendicular. Thus, one can anticipate the direction of the magnetic moment in
1758the structure by examining the observed magnetic intensities of low index
1759reflections.</p>
1760
1761<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1762
1763<p class=MsoNormal>In this exercise you will use GSAS-II to determine the
1764magnetic structure for a simple ferromagnet and a simple antiferromagnet. One
1765is LaMnO<sub>3</sub> which is an antiferromagnetic perovskite distorted by a
1766strong <span class=SpellE>Jahn</span>-Teller distortion to an orthorhombic
1767cell, and the other is LaMnO<sub>3</sub> doped with enough Ca to make it a
1768ferromagnet that is also orthorhombic. Neutron powder diffraction data for both
1769were obtained on BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for
1770providing the data).</p>
1771
1772<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
1773
1774<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1775
1776<h2>Simple Antiferromagnet: LaMnO<sub>3</sub></h2>
1777
1778<h3>Step 1: Read in the data file</h3>
1779
1780<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1781text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1782style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1783style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1784the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1786minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
1787to read the data file into the current GSAS-II project. This read option is set
1788to read any of the powder data formats defined for GSAS (angles in <span
1789class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
1790the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1791style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1792mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
1793format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1795mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
1796format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
1797style='mso-spacerun:yes'>  </span>In those cases, you would change the file
1798directory to <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. to see
1805them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1806minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1808mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1809minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1810Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1811downloaded the exercise files (recommended), then the </span><span
1812class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1813"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1814Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
1815style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1816mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1817minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
1818style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1819entry will bring you to the location where the files have been downloaded. (It
1820is also possible to download them manually from <a
1821href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1822In this case you will need to navigate to the download location manually.)<br>
1823For this tutorial you should see the data file in the file browser, but if
1824extensions on data files are not the expected ones, you may need to change the
1825file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
1826the desired file.</span></p>
1827
1828<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1829auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1830style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1831style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1832the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1834minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
1835mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1836minor-latin'> data</span> file in the first dialog and press <b
1837style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1838mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1839minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1840class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1841"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1842minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1843style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1844mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1845minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1846style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1847mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1848minor-latin'>Yes</span></b></span> button to proceed.</p>
1849
1850<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1851text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
1852style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1853style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1854this data file does not define an instrument parameter file, a file dialog will
1855appear for you to select the correct instrument parameter file. Select <b
1856style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1857mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1858minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
1859the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1860style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1861mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1862class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1863style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1864mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1865minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1866
1867<h2><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1868 o:spid="_x0000_i1097" type="#_x0000_t75" style='width:319.5pt;height:216.75pt;
1869 visibility:visible;mso-wrap-style:square'>
1870 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
1871</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
1872src="SimpleMagnetic_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
1873
1874<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1875powder pattern</p>
1876
1877<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1878 id="Picture_x0020_4" o:spid="_x0000_i1096" type="#_x0000_t75" style='width:468pt;
1879 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1880 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
1881</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1882src="SimpleMagnetic_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
1883
1884<h3>Step 2: Select Limits </h3>
1885
1886<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
1887data than we need, so it is helpful to cut down the range and one probably
1888doesn’t want to use the two very broad peaks at the upper end of the pattern as
1889they don’t contain much information for the magnetic structure. One also should
1890be careful in selecting he lower limit especially for magnetic structure
1891studies as a small peak may be hidden at low angles that can decisively
1892determine a magnetic structure (there is none here but this issue will be
1893apparent in the next example). Click on the <b style='mso-bidi-font-weight:
1894normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1895minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1896item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
1897"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
1898data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
1899style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1900mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
1901set of entry boxes to set <span class=SpellE><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'>Tmin</span></b></span>
1904and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1906mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
1907to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1908mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6 </span></b>and
1909<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1910mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1911minor-latin'>156</span></b>. Notice on the plot that the limit lines have moved
1912to these positions; the green lower limit is just below the 1<sup>st</sup> peak
1913and the red upper limit is just below that last two broad peaks. You may also
1914drag the limit lines to the desired location or place them by a left mouse
1915click on a data point for the lower limit or a right click on a data point for
1916the upper limit. The plot should look like</p>
1917
1918<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1919 id="Picture_x0020_5" o:spid="_x0000_i1095" type="#_x0000_t75" style='width:468pt;
1920 height:401.25pt;visibility:visible;mso-wrap-style:square'>
1921 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
1922</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
1923src="SimpleMagnetic_files/image006.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
1924
1925<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
1926
1927<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1928text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1929style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1930style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1931the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1932mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1933minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1934information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
1935option is set to read Crystallographic Information Files (CIF). Other submenu
1936items will read phase information in other formats.<span
1937style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1938Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1939normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1940minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1941mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1942style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1943menu entry to open this page and downloaded the exercise files (recommended),
1944then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
1945style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1946mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1947minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
1948normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1949minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1950mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
1951Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
1952location where the files have been downloaded. (It is also possible to download
1953them manually from <a
1954href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
1955In this case you will need to navigate to the download location manually.)</span></p>
1956
1957<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1958auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1959style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1960style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1961the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1962mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1963minor-latin'>LaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
1964mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1965minor-latin'> data</span> file in the first dialog and press <b
1966style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1967mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1968minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1969class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1970"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1971minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1972style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1973mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1974minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1977minor-latin'>Yes</span></b></span> button to proceed. You will get the
1978opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1979normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1980minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1981to continue.</p>
1982
1983<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1984auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1985style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1986style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1987is the histogram selection window; this connects the phase to the data so it
1988can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span></p>
1989
1990<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1991auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1992 o:spid="_x0000_i1094" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
1993 visibility:visible;mso-wrap-style:square'>
1994 <v:imagedata src="SimpleMagnetic_files/image011.png" o:title=""/>
1995</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
1996src="SimpleMagnetic_files/image011.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
1997
1998<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
1999the histogram (or press <b style='mso-bidi-font-weight:normal'><span
2000style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2001mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
2002and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2004minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
2005<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
2006 o:spid="_x0000_i1093" type="#_x0000_t75" style='width:404.25pt;height:208.5pt;
2007 visibility:visible;mso-wrap-style:square'>
2008 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
2009</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
2010src="SimpleMagnetic_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
2011
2012<h3>Step 4. Check powder pattern indexing</h3>
2013
2014<p class=MsoNormal>Here the objective is to determine how the reflection
2015positions generated from the chemical (“nuclear”) crystal structure lattice
2016match up with the peaks observed for this antiferromagnet. </p>
2017
2018<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2019text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2020style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2021style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2022<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2024minor-latin'>Unit Cells List</span></b> from the tree entries under the
2025histogram (begins with PWDR); the Indexing controls will be shown<br>
2026<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
2027 o:spid="_x0000_i1092" type="#_x0000_t75" style='width:407.25pt;height:146.25pt;
2028 visibility:visible;mso-wrap-style:square'>
2029 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
2030</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
2031src="SimpleMagnetic_files/image010.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
2032
2033<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2034auto'>This can be use lattice parameters &amp; space groups to generate
2035expected reflection positions to check against the peaks in the powder pattern.
2036</p>
2037
2038<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2039auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2040style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2041style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
2042could then enter <span class=SpellE>Bravais</span> lattice, choose space group
2043&amp; enter lattice parameters by hand, but the easy way is to use the chemical
2044lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
2045style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2046mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
2047Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
2048appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
2049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2050mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b>).
2051This was taken from the Phases present in this project; there could be more
2052than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2053normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2054minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2055menu item allows you to get lattice information from any one of the other phase
2056containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
2057style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2058mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2059and the Indexing controls will be change<br>
2060<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
2061 o:spid="_x0000_i1091" type="#_x0000_t75" style='width:411pt;height:147.75pt;
2062 visibility:visible;mso-wrap-style:square'>
2063 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
2064</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
2065src="SimpleMagnetic_files/image013.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
2066showing the lattice constants for LaMnO3 you had obtained from the <span
2067class=SpellE>cif</span> file. Note that the space group is set to that of the <span
2068class=SpellE>Bravais</span> lattice (P m <span class=SpellE>m</span> m) and not
2069the space group for LaMnO3 (P n m a).</p>
2070
2071<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2072auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2073style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2074style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Press
2075the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2076mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2077minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
2078after a short pause (while reflections are generated), the plot will show the
2079calculated reflection line positions.<br>
2080<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10"
2081 o:spid="_x0000_i1090" type="#_x0000_t75" style='width:414pt;height:354.75pt;
2082 visibility:visible;mso-wrap-style:square'>
2083 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
2084</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
2085src="SimpleMagnetic_files/image015.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
2086
2087<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2088auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
2089lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
2090that may be space group extinct and/or magnetically extinct. BN: a reflection
2091that is space group extinct could still be allowed for magnetic scattering.</p>
2092
2093<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2094auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2095style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2096style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Zoom
2097in on the lowest part of the pattern to see details of the indexing<br>
2098<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2099 o:spid="_x0000_i1089" type="#_x0000_t75" style='width:411pt;height:352.5pt;
2100 visibility:visible;mso-wrap-style:square'>
2101 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
2102</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
2103src="SimpleMagnetic_files/image017.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
2104
2105<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2106auto'>Note that every observed peak is indexed (unfortunately the peak at
2107~15.69°2&#920; is probably a contaminant – it doesn’t exactly match the two
2108calculated lines that straddle it).</p>
2109
2110<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2111auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2112style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2113style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
2114the space group to <b style='mso-bidi-font-weight:normal'><span
2115style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2116mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>
2117(near the bottom of the pull down); the indexing will immediately change<br>
2118<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12"
2119 o:spid="_x0000_i1088" type="#_x0000_t75" style='width:408pt;height:349.5pt;
2120 visibility:visible;mso-wrap-style:square'>
2121 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
2122</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
2123src="SimpleMagnetic_files/image019.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
2124Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
2125indexed; this is likely to be a magnetic only peak as expected from an
2126antiferromagnet; there is another at ~34.4°2&#920;. Reset the space group to <b
2127style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2128mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2129minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>
2130and put the cursor on these two in turn; a popup box will tell you they are the
2131(0,1,0) and (0,1,2) reflections. The two straddling the contaminating peak are
2132the (1<span class=GramE>,0,0</span>) and (0,0,1) reflections; they may be
2133magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
2134but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
2135don’t know yet if they are magnetically allowed, but are zero because of the
2136magnetic moment direction.</p>
2137
2138<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2139auto;text-indent:-.25in;mso-list:l0 level1 lfo6'><![if !supportLists]><span
2140style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
2141style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
2142the space group to <b style='mso-bidi-font-weight:normal'><span
2143style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2144mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P n m a</span></b>;
2145the reflections will again be updated. Then check the box <b style='mso-bidi-font-weight:
2146normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2147minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic?</span></b>;
2148the tab will be changed showing some more options</p>
2149
2150<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2151auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2152 o:spid="_x0000_i1087" type="#_x0000_t75" style='width:405pt;height:146.25pt;
2153 visibility:visible;mso-wrap-style:square'>
2154 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
2155</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
2156src="SimpleMagnetic_files/image021.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
2157
2158<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2159auto'><span class=GramE>and</span> the powder indexing lines will also change
2160showing every line to be indexed for the magnetic space group “P n m a”.
2161However there are other spin selections (8 in all!) that might be possible. We
2162have to introduce some “time reversal” operations (or “spin flips”). These are
2163given by a choice of “<b style='mso-bidi-font-weight:normal'><span
2164style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2165mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2166or “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2167mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2168minor-latin'>black</span></b>” for mx, my &amp; <span class=SpellE>mz</span>
2169(the 3 mirrors in <span class=SpellE>Pnma</span>). Try them out by selecting “<b
2170style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2171mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2172minor-latin'>black</span></b>” or “<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>”
2175for each; each time the plot will show the allowed reflections. Unfortunately
2176this is not very definitive for selecting the magnetic space group; 4 choices
2177will index the 1<sup>st</sup> line &amp; 4 will not. The allowed ones are <span
2178class=SpellE>bbb</span>, <span class=SpellE>rrr</span>, brb &amp; <span
2179class=SpellE>rbr</span> (b=black &amp; r=red). In order to reject the <span
2180class=SpellE>rrr</span> &amp; <span class=SpellE>bbb</span> choices, you have
2181to assume that the peak at ~15.69°2&#920; is a contaminant and that the two
2182reflections next to it 100 &amp; 001 are indeed absent; this leaves two
2183choices, <span class=SpellE>Pn’ma</span>’ and <span class=SpellE>Pnm’a</span>.
2184If you press the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2185style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2186mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ShowSpins</span></b></span><b
2187style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2188mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2189minor-latin'>?</span></b> <span class=GramE>button</span>, a popup window will
2190appear showing the magnetic symmetry operators with spin inversion ones in red.
2191For <span class=SpellE>Pn’ma</span>’ (e.g. <span class=SpellE>rbr</span>) the
2192operators are</p>
2193
2194<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2195auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2196 o:spid="_x0000_i1086" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2197 visibility:visible;mso-wrap-style:square'>
2198 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
2199</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2200src="SimpleMagnetic_files/image023.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
2201
2202<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2203auto'><span class=GramE>and</span> the ones for <span class=SpellE>Pnm’a</span>
2204(e.g. brb) are</p>
2205
2206<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2207auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2208 o:spid="_x0000_i1085" type="#_x0000_t75" style='width:192pt;height:160.5pt;
2209 visibility:visible;mso-wrap-style:square'>
2210 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
2211</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
2212src="SimpleMagnetic_files/image025.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
2213
2214<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
2215is worthwhile noticing that the inversion operator (-1) is red in the latter
2216but not in the former since an atom at an inversion center cannot have a
2217magnetic moment if there is also spin inversion. More about this later. Press <b
2218style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2219mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2220minor-latin'>OK</span></b> to get rid of the popup box. To narrow down the
2221choice we have to examine what happens to the atoms for each choice. In some
2222cases the choice might not allow the <span class=SpellE>Mn</span> atom to have
2223a magnetic moment so it must be rejected. We will try this in the next step. </p>
2224
2225<h3>Step 5. Make the magnetic phase</h3>
2226
2227<p class=MsoNormal>In the previous step we did not have to resort to any
2228doubling of a cell axis to explain the suite of magnetic reflections, so the
2229propagation vector is zero (in case anyone asks!). To make the magnetic cell
2230from the chemical cell we will use the transform tool that is in GSAS-II in the
2231General tab for the chemical structure. That tab is</p>
2232
2233<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2234 id="Picture_x0020_16" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:468pt;
2235 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2236 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
2237</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
2238src="SimpleMagnetic_files/image027.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
2239
2240<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2241style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2242mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
2243menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2244"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2245minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
2246dialog box will appear with stuff needed to effect a cell transformation.</p>
2247
2248<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2249 id="Picture_x0020_76" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
2250 height:327pt;visibility:visible;mso-wrap-style:square'>
2251 <v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
2252</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
2253src="SimpleMagnetic_files/image029.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
2254
2255<p class=MsoNormal>The order of operations for the transformation is given at
2256the top of the window; the U vector permits applying an origin shift to the
2257atom coordinates before the transformation and the V vector is for an origin
2258shift after the transformation. The lattice parameters are transformed by
2259changing the metric tensor via</p>
2260
2261<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2262
2263<p class=MsoNormal><span class=GramE>g</span>’ = <span class=SpellE>gM</span></p>
2264
2265<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2266
2267<p class=MsoNormal>The atoms positions are transformed via</p>
2268
2269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2270
2271<p class=MsoNormal>X’ = M*(X-U<span class=GramE>)+</span>V</p>
2272
2273<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2274
2275<p class=MsoNormal><span class=GramE>where</span> M* is the inverse of the
2276transformation matrix. The anisotropic thermal parameters are transformed via</p>
2277
2278<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2279
2280<p class=MsoNormal>U’ = M<sup>T</sup>UM/<span class=SpellE><span class=GramE>det</span></span><span
2281class=GramE>(</span>M)</p>
2282
2283<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2284
2285<p class=MsoNormal>The dialog box gives an extensive list of commonly used
2286transformations for e.g. swapping axes. In this case we are not transforming
2287the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
2288are not shifting the origin so U &amp; V are zeros. We do want the new phase to
2289be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
2290style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2291mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
2292phase magnetic</span></b> button; the dialog will be redrawn</p>
2293
2294<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2295 id="Picture_x0020_77" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
2296 height:324.75pt;visibility:visible;mso-wrap-style:square'>
2297 <v:imagedata src="SimpleMagnetic_files/image031.png" o:title=""/>
2298</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
2299src="SimpleMagnetic_files/image031.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
2300
2301<p class=MsoNormal>This allows one to select possible magnetic lattice
2302centering operations as given by the BNS nomenclature. This can be needed if
2303one had discovered a requirement of doubling a cell axis in the previous step
2304(e.g. a nonzero propagation vector). This is not required in this case and we are
2305using the space group (<span class=SpellE>Pnma</span>) for the magnetic cell.
2306Leave the box at the bottom about constraints checked as we want them to tie
2307the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
2308style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2309mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2310minor-latin'>Ok</span></b> to continue; a new popup will appear</p>
2311
2312<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2313 id="_x0000_i1081" type="#_x0000_t75" style='width:181.5pt;height:80.25pt;
2314 visibility:visible;mso-wrap-style:square'>
2315 <v:imagedata src="SimpleMagnetic_files/image034.png" o:title=""/>
2316</v:shape><![endif]--><![if !vml]><img border=0 width=242 height=107
2317src="SimpleMagnetic_files/image034.png" v:shapes="_x0000_i1081"><![endif]></span></p>
2318
2319<p class=MsoNormal>This allows one to reject certain atoms that are known to
2320not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
2321style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2322mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
2323to continue. A new phase will be created and the General tab for it will be
2324shown.</p>
2325
2326<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2327 id="_x0000_i1080" type="#_x0000_t75" style='width:468pt;height:270pt;
2328 visibility:visible;mso-wrap-style:square'>
2329 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
2330</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
2331src="SimpleMagnetic_files/image032.png" v:shapes="_x0000_i1080"><![endif]></span></p>
2332
2333<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
2334type is magnetic and there are magnetic spin operator selections part way down
2335the page. You also can see the <span class=SpellE>Lande</span>’ g factor can be
2336changed if needed and it only contains the <span class=SpellE>Mn</span> atom.
2337To see what happened with respect to constraints, select <b style='mso-bidi-font-weight:
2338normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2339minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2340from the main part of the GSAS-II data tree. The ones for phases will be shown</p>
2341
2342<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2343 id="_x0000_i1079" type="#_x0000_t75" style='width:387.75pt;height:264.75pt;
2344 visibility:visible;mso-wrap-style:square'>
2345 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
2346</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
2347src="SimpleMagnetic_files/image033.png" v:shapes="_x0000_i1079"><![endif]></span></p>
2348
2349<p class=MsoNormal>This shows all the possible required constraints between the
2350chemical structure and the magnetic one. The first eight are for the <span
2351class=SpellE>Mn</span> atom; only the <span class=SpellE>Uiso</span> one is
2352probably necessary for this analysis but the others will do no harm. The last
2353three tie the lattices together. Select the <span class=SpellE><b
2354style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2355mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2356minor-latin'>Histgram</span></b></span><b style='mso-bidi-font-weight:normal'><span
2357style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2358mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/Phase</span></b>
2359tab</p>
2360
2361<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2362 id="Picture_x0020_32" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;
2363 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2364 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
2365</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
2366src="SimpleMagnetic_files/image036.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2367
2368<p class=MsoNormal>This gives the constraints between the two phases for scale
2369factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
2370terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
2371was modeled that way. If you want to use one of the more complex sample
2372broadening models, you will have to revisit this tab and put in the appropriate
2373entries to tie those parameters together.</p>
2374
2375<h3>Step 6. Select spin configuration</h3>
2376
2377<p class=MsoNormal>Recall that we had found 2 spin configurations that were
2378consistent with the observed peaks; <span class=SpellE>Pn’ma</span>’ and <span
2379class=SpellE>Pnm’a</span> (there was also the possibility of <span
2380class=SpellE>Pnma</span> or <span class=SpellE>Pn’m’a</span>’ if one chose not
2381to ignore that contaminating peak at ~15.69°2&#920;). First let’s try <span
2382class=SpellE>Pnm’a</span>; select “<b style='mso-bidi-font-weight:normal'><span
2383style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2384mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
2385for the middle spin selector (<b style='mso-bidi-font-weight:normal'><span
2386style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2387mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>my</span></b>);
2388the window will be refreshed. Then select the <b style='mso-bidi-font-weight:
2389normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2390minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2391tab; it will show</p>
2392
2393<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2394 id="Picture_x0020_23" o:spid="_x0000_i1077" type="#_x0000_t75" style='width:468pt;
2395 height:111.75pt;visibility:visible;mso-wrap-style:square'>
2396 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
2397</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
2398src="SimpleMagnetic_files/image038.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2399
2400<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
2401class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>) are grey
2402indicating that no magnetic moment is allowed for the <span class=SpellE>Mn</span>
2403atom site in the space group <span class=SpellE>Pnm’a</span>. The site symmetry
2404is marked as -1’ indicating an inversion center with spin inversion; this
2405precludes a magnetic moment. So we need to try the other choice, <span
2406class=SpellE>Pn’ma</span>’. Return to the <b style='mso-bidi-font-weight:normal'><span
2407style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2408mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2409tab and change the <b style='mso-bidi-font-weight:normal'><span
2410style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2411mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mx</span></b>,
2412<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2413mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2414minor-latin'>my</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
2415normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2416minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mz</span></b></span>
2417spin operators to “<b style='mso-bidi-font-weight:normal'><span
2418style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2419mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2420“<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2421mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2422minor-latin'>black</span></b>” &amp; “<b style='mso-bidi-font-weight:normal'><span
2423style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2424mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”,
2425respectively. The tab will refresh at each change. When done it should look
2426like</p>
2427
2428<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2429 id="Picture_x0020_24" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:468pt;
2430 height:231pt;visibility:visible;mso-wrap-style:square'>
2431 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
2432</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
2433src="SimpleMagnetic_files/image040.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2434
2435<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
2436The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2437mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2438minor-latin'>Atoms</span></b> tab now shows</p>
2439
2440<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2441 id="Picture_x0020_25" o:spid="_x0000_i1075" type="#_x0000_t75" style='width:468pt;
2442 height:121.5pt;visibility:visible;mso-wrap-style:square'>
2443 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
2444</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
2445src="SimpleMagnetic_files/image042.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2446
2447<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
2448moment components, because the site symmetry is -1 which allows a magnetic
2449moment. We can now give the <span class=SpellE>Mn</span> atom a magnetic
2450moment. You can also try the other two choices, <span class=SpellE>Pnma</span>
2451and <span class=SpellE>Pn’m’a</span>’. The latter can be rejected immediately
2452because the -1 operator has spin inversion (use the <b style='mso-bidi-font-weight:
2453normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2454minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show
2455spins?</span></b> button to show the operators), leaving only <span
2456class=SpellE>Pnma</span> as a possibility along with <span class=SpellE>Pn’ma</span>’.
2457Both allow the <span class=SpellE>Mn</span> site to have a magnetic moment. Put
2458the choice to <span class=SpellE>Pn’ma</span>’ (“red”, “black” &amp; “red”);
2459we’ll test <span class=SpellE>Pnma</span> later. This might be a good place to
2460save the project; I called it “<b style='mso-bidi-font-weight:normal'><span
2461style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2462mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>”.</p>
2463
2464<h3>Step 7. Solving the magnetic structure</h3>
2465
2466<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2467style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2468mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2469style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2470</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
2471
2472<p class=MsoNormal>So now we have one or maybe two spin arrangements to
2473consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
2474but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
2475My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
2476(the 010) is magnetic and strong, it is likely that the value of <span
2477class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
2478making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
2479style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2480mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2481item from the GSAS-II tree; it will show the constraints generated when the
2482magnetic phase was made</p>
2483
2484<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2485 id="Picture_x0020_26" o:spid="_x0000_i1074" type="#_x0000_t75" style='width:315.75pt;
2486 height:230.25pt;visibility:visible;mso-wrap-style:square'>
2487 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
2488</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
2489src="SimpleMagnetic_files/image044.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2490
2491<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
2492style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2493mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit <span
2494class=SpellE>Costr</span>.</span></b> <span class=GramE>menu</span> item do <b
2495style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2496mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2497minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
2498
2499<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2500 id="Picture_x0020_34" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:333pt;
2501 height:168.75pt;visibility:visible;mso-wrap-style:square'>
2502 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
2503</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
2504src="SimpleMagnetic_files/image046.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
2505
2506<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
2507normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2508minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1:<span
2509class=GramE>:AMy:0</span></span></b> and press <b style='mso-bidi-font-weight:
2510normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2511minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2512The constraints will have a new entry giving the hold on <span class=GramE>My</span>
2513for the <span class=SpellE>Mn</span> atom at the bottom of the list. </p>
2514
2515<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2516 id="Picture_x0020_35" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:312pt;
2517 height:227.25pt;visibility:visible;mso-wrap-style:square'>
2518 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
2519</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
2520src="SimpleMagnetic_files/image048.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2521
2522<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
2523normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2524minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2525<span class=SpellE>Mn</span> O3 mag</span></b> and the <b style='mso-bidi-font-weight:
2526normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2527minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2528tab; you should see</p>
2529
2530<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2531 id="Picture_x0020_37" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:366.75pt;
2532 height:75.75pt;visibility:visible;mso-wrap-style:square'>
2533 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
2534</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
2535src="SimpleMagnetic_files/image050.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2536
2537<p class=MsoNormal>The least squares will not begin a refinement of <span
2538class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> starting from zero
2539since either +/- values are equally possible; the result will be a singularity.
2540So these values must be offset so set them to <b style='mso-bidi-font-weight:
2541normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2542minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
2543each. Save the project as <b style='mso-bidi-font-weight:normal'><span
2544style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2545mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 try1</span></b>.
2546Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2547mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2548minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
2549to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
2550
2551<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2552 id="Picture_x0020_30" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:463.5pt;
2553 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2554 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
2555</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2556src="SimpleMagnetic_files/image052.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2557
2558<p class=MsoNormal>There does not appear to be any calculated magnetic
2559intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
2560shows that some intensity was obtained, but clearly not enough.</p>
2561
2562<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2563 id="Picture_x0020_31" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:463.5pt;
2564 height:425.25pt;visibility:visible;mso-wrap-style:square'>
2565 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
2566</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
2567src="SimpleMagnetic_files/image054.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2568
2569<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
2570squares find a better value set the refine flag for <span class=SpellE>Mn</span>
2571to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2572mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2573minor-latin'>M</span></b>’ and repeat <b style='mso-bidi-font-weight:normal'><span
2574style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2575mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
2576The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
2577the low angle portion will show a much better fit.</p>
2578
2579<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2580 id="Picture_x0020_40" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;
2581 height:426pt;visibility:visible;mso-wrap-style:square'>
2582 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
2583</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
2584src="SimpleMagnetic_files/image056.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2585
2586<p class=MsoNormal>This appears to be a reasonable solution; a more complete
2587refinement still needs to be done, we’ll do that in the next step after we test
2588the <span class=SpellE>Pnma</span> model. Save the project (should be <b
2589style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2590mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2591minor-latin'>LaMnO3 try1</span></b>).</p>
2592
2593<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
2594style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
2595mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
2596style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
2597</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
2598
2599<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
2600style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2601mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3.gpx</span></b>
2602file saved at the end of Step 6 above. Select <b style='mso-bidi-font-weight:
2603normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2604minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
2605<span class=SpellE>Mn</span> O3 mag</span></b> phase from the GSAS-II tree; the
2606General tab will be shown</p>
2607
2608<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2609 id="Picture_x0020_33" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:465.75pt;
2610 height:263.25pt;visibility:visible;mso-wrap-style:square'>
2611 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
2612</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
2613src="SimpleMagnetic_files/image058.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2614
2615<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
2616normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2617minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
2618for <span class=SpellE>Pnma</span> and then select the <b style='mso-bidi-font-weight:
2619normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2620minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2621tab</p>
2622
2623<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2624 id="Picture_x0020_18" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:464.25pt;
2625 height:93pt;visibility:visible;mso-wrap-style:square'>
2626 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
2627</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
2628src="SimpleMagnetic_files/image060.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2629
2630<p class=MsoNormal>Again, one can make the same argument that since the 010
2631reflection is large then <span class=GramE>My</span> should be zero. Set <span
2632class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2633"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2634minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span> &amp; <span
2635class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2636"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2637minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span> to 1.0 and
2638then go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2639"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2640minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b> and set the
2641hold on <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2642mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2643minor-latin'>1:<span class=GramE>:AMy:0</span></span></b>. Save the project as <b
2644style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2645mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2646minor-latin'>LaMnO3 try2</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
2647style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2648mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2649from the main menu to do a Rietveld refinement. It converges to <span
2650class=SpellE>Rwp</span> ~14%; about the same as the <span class=SpellE>Pn’ma</span>’
2651model at the same step. The low angle portion of the powder pattern shows</p>
2652
2653<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2654 id="Picture_x0020_19" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:464.25pt;
2655 height:426pt;visibility:visible;mso-wrap-style:square'>
2656 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
2657</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
2658src="SimpleMagnetic_files/image062.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2659
2660<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
2661but not enough. Again we’ll try to refine the <span class=SpellE>Mx</span>
2662&amp; <span class=SpellE>Mz</span> components to see what happens. Set the
2663refine flag for <span class=SpellE>Mn</span> to ‘<b style='mso-bidi-font-weight:
2664normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2665minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’
2666and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:
2667"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2668minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
2669residual will drop to <span class=SpellE>Rwp</span> ~10% and the low angle
2670portion will show a much better fit which is very similar, but slightly poorer
2671than the result from the <span class=SpellE>Pn’ma</span>’ model. To see how,
2672examine a slightly higher angle region (30-55°2&#920;) and compare it with the
2673same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
2674need2 instances of GSAS-II running to do this)</p>
2675
2676<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2677 id="Picture_x0020_20" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:459pt;
2678 height:188.25pt;visibility:visible;mso-wrap-style:square'>
2679 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
2680</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
2681src="SimpleMagnetic_files/image064.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2682
2683<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2684 id="Picture_x0020_21" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:457.5pt;
2685 height:176.25pt;visibility:visible;mso-wrap-style:square'>
2686 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
2687</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
2688src="SimpleMagnetic_files/image066.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2689
2690<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
269134.4°2&#920; that are well fit by the <span class=SpellE>Pn’ma</span>’ model
2692and not by the <span class=SpellE>Pnma</span> one. On this basis the <span
2693class=SpellE>Pnma</span> model is rejected and the <span class=SpellE>Pn’ma</span>’
2694is selected as probably correct. NB: neither model produced any intensity for
2695the peak at ~15.69°2&#920;, so it is most likely to be from a minor
2696contaminating phase; we can either ignore it or exclude it in the final
2697refinements.</p>
2698
2699<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
2700for LaMnO<sub>3</sub></h3>
2701
2702<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
2703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2704mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
2705try1.gpx</span></b> project file which should have the <span class=SpellE>Pn’ma</span>’
2706model for the magnetic structure, and look at the powder pattern to decide how
2707to proceed to complete the refinement.</p>
2708
2709<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2710 id="Picture_x0020_38" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:454.5pt;
2711 height:396pt;visibility:visible;mso-wrap-style:square'>
2712 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
2713</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
2714src="SimpleMagnetic_files/image068.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2715
2716<p class=MsoNormal>Looking at the plot, it would seem that the lattice
2717parameters and sample position need to be refined. It is important to remember
2718that if a parameter in one phase is varied then the corresponding one in the
2719other phase must also be varied, otherwise GSAS-II will report the error and
2720refuse to attempt the refinement. To set refinement of the lattice parameters,
2721bring up the <b style='mso-bidi-font-weight:normal'><span style='font-family:
2722"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2723minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab for each
2724phase &amp; check the <b style='mso-bidi-font-weight:normal'><span
2725style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2726mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2727cell</span></b> box for the lattice parameters. Then select <b
2728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2730minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
2731
2732<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2733 id="Picture_x0020_39" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:359.25pt;
2734 height:237.75pt;visibility:visible;mso-wrap-style:square'>
2735 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
2736</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
2737src="SimpleMagnetic_files/image070.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2738
2739<p class=MsoNormal>Since the scan covers a very wide range in 2<span
2740style='font-family:Symbol'>Q</span>, both sample displacements can be refined.
2741Check both <b style='mso-bidi-font-weight:normal'><span style='font-family:
2742"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2743minor-latin;mso-bidi-theme-font:minor-latin'>Sample X</span></b> and <b
2744style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2746minor-latin'>Y <span class=SpellE>displ</span></span></b> parameters. NB: if
2747the correct <b style='mso-bidi-font-weight:normal'><span style='font-family:
2748"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2749minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> (<b
2750style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2752minor-latin'>650</span></b>mm) is used, these displacements will be in microns.
2753Also, it would appear that the instrument parameters do not adequately describe
2754the anisotropic broadening of the lowest angle reflection so we will need to
2755include that. Select <b style='mso-bidi-font-weight:normal'><span
2756style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2757mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
2758Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
2759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
2761Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
2762style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2763mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2764until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
2765change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
2766~6.6% with a nice clean plot</p>
2767
2768<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2769 id="_x0000_i1060" type="#_x0000_t75" style='width:465pt;height:404.25pt;
2770 visibility:visible;mso-wrap-style:square'>
2771 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
2772</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
2773src="SimpleMagnetic_files/image073.png" v:shapes="_x0000_i1060"><![endif]></span></p>
2774
2775<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
2776parameters. For <b style='mso-bidi-font-weight:normal'><span style='font-family:
2777"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2778minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab of the <b
2779style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2780mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2781minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> </p>
2782
2783<p class=MsoNormal>Phase, double click the refine column heading and select <b
2784style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2785mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2786minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2787style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2788mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
2789This will add these parameters as allowed by symmetry to the refinement. Now go
2790to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2792minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
2793style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2794mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
2795class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
2796Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2797mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2798minor-latin'>U</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2800mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
2801the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
2802tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
2803Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
2804"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2805minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
2806style='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'>PWDR</span></b> entry and increase the number of terms to <b
2809style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2810mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2811minor-latin'>6</span></b>. Finally do <b style='mso-bidi-font-weight:normal'><span
2812style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2813mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2814until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
2815a plot that is hardly different from the previous one. If you press the ‘<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'></span></b> key with the focus on the plot, GSAS-II will show
2819the weighted difference curve below the plot</p>
2820
2821<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2822 id="Picture_x0020_41" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:461.25pt;
2823 height:395.25pt;visibility:visible;mso-wrap-style:square'>
2824 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
2825</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
2826src="SimpleMagnetic_files/image074.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
2827
2828<p class=MsoNormal>This curve shows a couple of peaks which are from some
2829contaminating phase, but otherwise the fluctuations are mostly within 2<span
2830style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
2831moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
2832style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2833mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2834minor-latin'>Mz</span></b></span> is close to zero. It is likely that it is
2835zero; set it to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2836"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2837minor-latin;mso-bidi-theme-font:minor-latin'>zero</span></b> and then go to the
2838<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2840minor-latin'>Constraints</span></b> tree item and add a hold for the <b
2841style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2842mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2843minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
2844refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
2845was a valid assumption.</p>
2846
2847<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
2848
2849<p class=MsoNormal>To draw the magnetic structure select the <b
2850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2852minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
2853have a single line matching that of the Atoms table with a few extra columns.</p>
2854
2855<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2856 id="Picture_x0020_42" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:461.25pt;
2857 height:96.75pt;visibility:visible;mso-wrap-style:square'>
2858 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
2859</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
2860src="SimpleMagnetic_files/image075.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
2861
2862<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2863
2864<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
2865atom in the table and do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2866style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2867mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit</span></b></span><b
2868style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2869mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2870minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
2871entries</p>
2872
2873<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2874 id="Picture_x0020_44" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:462pt;
2875 height:185.25pt;visibility:visible;mso-wrap-style:square'>
2876 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
2877</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
2878src="SimpleMagnetic_files/image076.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
2879
2880<p class=MsoNormal>The plot will show the unit cell contents of <span
2881class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
2882in layers along the b-axis with the <span class=GramE>moments</span>
2883antiparallel from one layer to the next. Some are red indicating that a spin
2884inversion operation was applied for that atom moment.</p>
2885
2886<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2887 id="Picture_x0020_45" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:457.5pt;
2888 height:384.75pt;visibility:visible;mso-wrap-style:square'>
2889 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
2890</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
2891src="SimpleMagnetic_files/image077.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
2892
2893<p class=MsoNormal>This completes this tutorial; you can save the project if
2894you wish &amp; close GSAS-II.</p>
2895
2896<h2>Simple Ferromagnet: La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3.</sub></h2>
2897
2898<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
2899profoundly changed by addition of Ca in place of some of the La; in this case
2900ferromagnetic ordering apparently was obtained. This tutorial will investigate
2901that from neutron powder data collected at 50K on the same instrument as the
2902first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
2903Start GSAS-II if you have not done so already.</p>
2904
2905<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2906
2907<h3>Step 1: Read in the data file</h3>
2908
2909<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2910text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2911style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2912style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2913the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2915minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
2916to read the data file into the current GSAS-II project. This read option is set
2917to read any of the powder data formats defined for GSAS (angles in <span
2918class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
2919the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2920style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2921mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
2922format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2923style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2924mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
2925format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
2926style='mso-spacerun:yes'>  </span>In those cases, you would change the file
2927directory to <b style='mso-bidi-font-weight:normal'><span style='font-family:
2928"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2929minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <span
2930class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2931"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2932minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
2933(angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see them.
2934Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2935minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
2936style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2937mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
2938minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
2939Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
2940downloaded the exercise files (recommended), then the </span><span
2941class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2942"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
2943Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
2944style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2945mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
2946minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
2947style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
2948entry will bring you to the location where the files have been downloaded. (It
2949is also possible to download them manually from <a
2950href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
2951In this case you will need to navigate to the download location manually.)<br>
2952For this tutorial you should see the data file in the file browser, but if
2953extensions on data files are not the expected ones, you may need to change the
2954file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
2955the desired file.</span></p>
2956
2957<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
2958auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2959style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2960style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2961the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2962mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2963minor-latin'>La7Ca3MnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
2964mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2965minor-latin'> data</span> file in the first dialog and press <b
2966style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2967mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2968minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2969class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2970"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2971minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2972style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2973mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2974minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2975style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2976mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2977minor-latin'>Yes</span></b></span> button to proceed.</p>
2978
2979<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2980text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
2981style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2982style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2983this data file does not define an instrument parameter file, a file dialog will
2984appear for you to select the correct instrument parameter file. Select <b
2985style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2987minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
2988the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2989style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2990mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
2991class=SpellE>iparm</span> file</span></b> to see it. At this point the <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'>GSAS-II data tree</span></b> window will have several entries </p>
2995
2996<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2997 id="Picture_x0020_27" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:195.75pt;
2998 height:207pt;visibility:visible;mso-wrap-style:square'>
2999 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
3000</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
3001src="SimpleMagnetic_files/image079.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
3002
3003<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
3004plot window will show the powder pattern</p>
3005
3006<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3007 id="Picture_x0020_28" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:447pt;
3008 height:407.25pt;visibility:visible;mso-wrap-style:square'>
3009 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
3010</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
3011src="SimpleMagnetic_files/image094.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
3012
3013<h3>Step 2: Select Limits </h3>
3014
3015<p class=MsoNormal><span style='mso-spacerun:yes'> </span>This pattern has more
3016data than we need, so it is helpful to cut down the range. Click on the <b
3017style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3018mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3019minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
3020style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3021mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. Use the <b
3022style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3023mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3024minor-latin'>New:</span></b> row of entry boxes to set <span class=SpellE><b
3025style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3026mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3027minor-latin'>Tmin</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
3028normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3029minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
3030to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3031mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>18</span></b>
3032and <b style='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'>157.5</span></b>. Notice on the plot that the limit lines have
3035moved to these positions; the green lower limit is just below the small 1<sup>st</sup>
3036peak and the red upper limit is just below that last broad hump. You may also
3037drag the limit lines to the desired location or place them by a left mouse
3038click on a data point for the lower limit or a right click on a data point for
3039the upper limit.</p>
3040
3041<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3042 id="Picture_x0020_29" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:468pt;
3043 height:426pt;visibility:visible;mso-wrap-style:square'>
3044 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
3045</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
3046src="SimpleMagnetic_files/image096.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
3047
3048<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
3049La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
3050
3051<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
3052text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3053style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
3054style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
3055the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3056mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3057minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
3058information for LaMnO<sub>3</sub> into the current GSAS-II project. This read
3059option is set to read Crystallographic Information Files (CIF). Other submenu
3060items will read phase information in other formats.<span
3061style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
3062Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
3063normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3064minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3065mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
3066style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
3067menu entry to open this page and downloaded the exercise files (recommended),
3068then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
3069style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3070mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
3071minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
3072normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3073minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
3074mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
3075Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
3076location where the files have been downloaded. (It is also possible to download
3077them manually from <a
3078href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
3079In this case you will need to navigate to the download location manually.)</span></p>
3080
3081<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
3082text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3083style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
3084style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
3085the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3086mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3087minor-latin'>LaCaMnO3.cif</span></b><span style='font-family:"Calibri",sans-serif;
3088mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3089minor-latin'> data</span> file in the first dialog and press <b
3090style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3091mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3092minor-latin'>Open</span></b>. There will be a Dialog box asking <span
3093class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3094"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3095minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
3096style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3097mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3098minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
3099style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3100mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3101minor-latin'>Yes</span></b></span> button to proceed. You will get the
3102opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
3103normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3104minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3105to continue.</p>
3106
3107<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
3108window; this connects the phase to the data so it can be used in subsequent</p>
3109
3110<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3111 id="Picture_x0020_46" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:210pt;
3112 height:168pt;visibility:visible;mso-wrap-style:square'>
3113 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
3114</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
3115src="SimpleMagnetic_files/image112.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
3116
3117<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
3118style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3119mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3120minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
3121style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3122mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
3123The General tab for the phase is shown next<br>
3124<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47"
3125 o:spid="_x0000_i1051" type="#_x0000_t75" style='width:448.5pt;height:228pt;
3126 visibility:visible;mso-wrap-style:square'>
3127 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
3128</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
3129src="SimpleMagnetic_files/image120.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
3130
3131<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
3132the <span class=SpellE>cif</span> file is <span class=SpellE>Pbnm</span>; this
3133is a nonstandard setting of <span class=SpellE>Pnma</span>. GSAS-II can treat
3134this case just as well as the standard setting so we can proceed without any
3135concern.</p>
3136
3137<h3>Step 4. Check powder pattern indexing</h3>
3138
3139<p class=MsoNormal>Here the objective is to determine how the reflection
3140positions generated from the chemical (“nuclear”) crystal structure lattice
3141match up with the peaks observed for this antiferromagnet. </p>
3142
3143<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
3144style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3145mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit Cells
3146List</span></b> from the tree entries under the histogram (begins with PWDR);
3147the Indexing controls will be shown<br>
3148<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48"
3149 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3150 visibility:visible;mso-wrap-style:square'>
3151 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
3152</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3153src="SimpleMagnetic_files/image127.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
3154
3155<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
3156can be use lattice parameters &amp; space groups to generate expected
3157reflection positions to check against the peaks in the powder pattern. Do <b
3158style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3159mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3160minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
3161selection box will appear with only one choice. This was taken from the Phases
3162present in this project; there could be more than one depending on what you
3163loaded/created earlier. The <b style='mso-bidi-font-weight:normal'><span
3164style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3165mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
3166menu item allows you to get lattice information from any one of the other phase
3167containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
3168style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3169mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
3170and the Indexing controls will be change</p>
3171
3172<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'><span
3173style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49"
3174 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:466.5pt;height:165.75pt;
3175 visibility:visible;mso-wrap-style:square'>
3176 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
3177</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
3178src="SimpleMagnetic_files/image128.png" v:shapes="Picture_x0020_49"><![endif]></span><br
3179style='mso-special-character:line-break'>
3180<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
3181<![endif]></p>
3182
3183<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
3184LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span> file.
3185Note that the space group is set to that of the <span class=SpellE>Bravais</span>
3186lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
3187(P b n m).</p>
3188
3189<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
3190the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3191mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3192minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b> button;
3193after a short pause (while reflections are generated), the plot will show the
3194calculated reflection line positions. Zoom in on the lowest part of the pattern
3195to see details of the indexing<span style='mso-no-proof:yes'> <!--[if gte vml 1]><v:shape
3196 id="Picture_x0020_50" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:465.75pt;
3197 height:327pt;visibility:visible;mso-wrap-style:square'>
3198 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
3199</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
3200src="SimpleMagnetic_files/image129.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
3201
3202<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
3203that almost every observed peak is indexed; even the two weak peaks that are on
3204either side of the 1<sup>st</sup> strong peak. More about those later. There is
3205also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
320667.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
3207them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing will
3208change.</p>
3209
3210<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3211 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:468.75pt;
3212 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3213 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
3214</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3215src="SimpleMagnetic_files/image130.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
3216Then check the box <b style='mso-bidi-font-weight:normal'><span
3217style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3218mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
3219class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
3220the tab will be changed showing some more options</p>
3221
3222<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
3223style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52"
3224 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:467.25pt;height:149.25pt;
3225 visibility:visible;mso-wrap-style:square'>
3226 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
3227</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
3228src="SimpleMagnetic_files/image140.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
3229
3230<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
3231the sample is ferromagnetic, all the magnetic scattering could be expected to
3232coincide with the scattering from the chemical cell. There are no extra
3233reflections; making it difficult to discern which spin configuration is
3234appropriate without knowing the scattering from the chemical cell. Changing the
3235spins will cause the lowest index lines to be extinct (as antiferromagnetic
3236selections are made); these can be seen by moving the lower limit to below
323710°2&#920;. The problem is that they may have no intensity because of the
3238moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
32390, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
3240allowed by the magnetic symmetry. Thus, we will have to defer this testing
3241until after we have a computed pattern from the chemical cell and can compute
3242some trial patterns from the magnetic cell.</p>
3243
3244<h3>Step 5. Make the magnetic phase</h3>
3245
3246<p class=MsoNormal>In the previous step we did not have to resort to any
3247doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
3248vector is zero (in case anyone asks!). To make the magnetic cell from the
3249chemical cell we will use the transform tool that is in GSAS-II in the General
3250tab for the chemical structure. That tab is</p>
3251
3252<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3253style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53"
3254 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:467.25pt;height:206.25pt;
3255 visibility:visible;mso-wrap-style:square'>
3256 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
3257</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
3258src="SimpleMagnetic_files/image141.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
3259
3260<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
3261style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3262mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute</span></b>
3263menu item do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3264"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3265minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
3266dialog box will appear with stuff needed to effect a cell transformation.</p>
3267
3268<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3269style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
3270 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:327pt;
3271 visibility:visible;mso-wrap-style:square'>
3272 <v:imagedata src="SimpleMagnetic_files/image142.png" o:title=""/>
3273</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
3274src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
3275
3276<p class=MsoNormal>The order of operations for the transformation is given at
3277the top of the window; this was described in the 1<sup>st</sup> part of this
3278tutorial. We do want the new phase to be magnetic so press the <b
3279style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3281minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
3282redrawn</p>
3283
3284<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3285style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79"
3286 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
3287 visibility:visible;mso-wrap-style:square'>
3288 <v:imagedata src="SimpleMagnetic_files/image144.png" o:title=""/>
3289</v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
3290src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
3291
3292<p class=MsoNormal>This allows one to select possible magnetic lattice
3293centering operations as given by the BNS nomenclature. This can be needed if
3294one had discovered a requirement of doubling a cell axis in the previous step
3295(e.g. a nonzero propagation vector). This is not required in this case and we
3296are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
3297the magnetic cell that is used for the chemical cell. Leave the box at the
3298bottom about constraints checked as we want them to tie the two phases
3299together.<span style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:
3300normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3301minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3302to continue; a new popup will appear</p>
3303
3304<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3305style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56"
3306 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:147pt;height:65.25pt;
3307 visibility:visible;mso-wrap-style:square'>
3308 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
3309</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
3310src="SimpleMagnetic_files/image146.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
3311
3312<p class=MsoNormal>This allows one to reject certain atoms that are known to
3313not be magnetic; press <b style='mso-bidi-font-weight:normal'><span
3314style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3315mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
3316to continue. A new phase will be created and the General tab for it will be
3317shown.</p>
3318
3319<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
3320style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_57"
3321 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:464.25pt;height:273.75pt;
3322 visibility:visible;mso-wrap-style:square'>
3323 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
3324</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
3325src="SimpleMagnetic_files/image148.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
3326
3327<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
3328type is magnetic and there are magnetic spin operator selections part way down
3329the page; they are all “black”. You also can see the <span class=SpellE>Lande</span>’
3330g factor can be changed if needed and the phase only contains the <span
3331class=SpellE>Mn</span> atom. As before the appropriate constraints have been
3332built linking the two phases together. Look at Constraints if you wish to see
3333them.</p>
3334
3335<h3>Step 6. Select spin configuration</h3>
3336
3337<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
3338the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3339mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3340minor-latin'>Atoms</span></b> tab, the parameters for <span class=SpellE>Mn</span>
3341are shown</p>
3342
3343<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3344style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_58"
3345 o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468.75pt;height:107.25pt;
3346 visibility:visible;mso-wrap-style:square'>
3347 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
3348</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
3349src="SimpleMagnetic_files/image150.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
3350
3351<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
3352that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
3353shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
3354spin flip allows the site to have a magnetic moment. So the all “black”
3355configuration is possible on the basis of the <span class=SpellE>Mn</span> site
3356symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
3357normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3358minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3359(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3360mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3361minor-latin'>mx</span></b>) and then press <b style='mso-bidi-font-weight:normal'><span
3362style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3363mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Show spins<span
3364class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>,</span></span></span></b>
3365the popup will show a red <span style='color:red'>(-1)</span> symbol indicating
3366that the inversion operation (#5) also has a spin inversion. This spin
3367arrangement wouldn’t allow the <span class=SpellE>Mn</span> to have a moment so
3368it must be rejected.</p>
3369
3370<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3371style='mso-spacerun:yes'> </span><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3372 id="Picture_x0020_60" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:240pt;
3373 height:199.5pt;visibility:visible;mso-wrap-style:square'>
3374 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
3375</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
3376src="SimpleMagnetic_files/image152.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
3377
3378<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
3379<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3381minor-latin'>Atoms</span></b> tab would show <span class=SpellE>Mx</span>, My
3382&amp; <span class=SpellE>Mz</span> as gray indicating that they cannot have a
3383nonzero value.</p>
3384
3385<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3386style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_61"
3387 o:spid="_x0000_i1038" type="#_x0000_t75" style='width:475.5pt;height:99.75pt;
3388 visibility:visible;mso-wrap-style:square'>
3389 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
3390</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
3391src="SimpleMagnetic_files/image153.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
3392
3393<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
3394you try other spin configurations this way, you will quickly see that an odd
3395number of spin flips will yield for <span class=SpellE>Pbnm</span> inversions
3396centers with spin flips and all must be rejected on that basis leaving only
3397configurations with an even number of spin flips (e.g. “<span class=SpellE>bbb</span>”,
3398“<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>” and “<span
3399class=SpellE>brr</span>”) for which the inversion center does not have a spin
3400flip and thus can carry a magnetic moment. We will have to test each in turn,
3401moreover the moment direction also needs to be established (e.g. values of <span
3402class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
3403
3404<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
3405
3406<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
3407of the equivalence of ± <span class=SpellE>Mx</span>, ± <span class=GramE>My</span>
3408and ± <span class=SpellE>Mz</span>, the least squares will show singular matrix
3409behavior if any are started at zero. So we must begin any test refinement with
3410nonzero moment components. We may discover later that some moment component is
3411nearly zero; it can then be set to zero and a hold placed on that value to
3412avoid the singularity. We will need to test each spin configuration in turn
3413&amp; then compare them to find the best one. To proceed select the <span
3414class=SpellE>the</span> magnetic phase and set the spins to “<span
3415class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3416"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3417minor-latin;mso-bidi-theme-font:minor-latin'>bbb</span></b></span>” (i.e. all “<b
3418style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3419mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3420minor-latin'>black</span></b>”). Then select the <b style='mso-bidi-font-weight:
3421normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3422minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3423tab and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:
3424"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3425minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b> for each of <span
3426class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
3427"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3428minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>, <b
3429style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3431minor-latin'>My</span></b> &amp; <span class=SpellE><b style='mso-bidi-font-weight:
3432normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3433minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span>;
3434this provides a suitable starting point. The default refinement is just scale
3435factor &amp; background; do <b style='mso-bidi-font-weight:normal'><span
3436style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3437mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
3438It will quickly converge to <span class=SpellE>Rwp</span> ~15.5% and the plot
3439will look like</p>
3440
3441<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'><span
3442style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_64"
3443 o:spid="_x0000_i1037" type="#_x0000_t75" style='width:519pt;height:364.5pt;
3444 visibility:visible;mso-wrap-style:square'>
3445 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
3446</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
3447src="SimpleMagnetic_files/image154.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
3448
3449<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
3450there is intensity mismatches at low angles because the magnetic structure is
3451incorrect, but there is also misfits due to peak position errors. We can refine
3452lattice parameters and sample position to address this. Select each phase in
3453turn and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3454"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3455minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> on the
3456<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3457mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3458minor-latin'>General</span></b> tab for each; the constraints connecting them
3459were built earlier by the Transform operation in GSAS-II. Next select <b
3460style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3461mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3462minor-latin'>Sample Parameters</span></b> under the <b style='mso-bidi-font-weight:
3463normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3464minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR</span></b>
3465entry and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
3466"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3467minor-latin;mso-bidi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span></span></b>
3468and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3469mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3470minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
3471refinement; change <b style='mso-bidi-font-weight:normal'><span
3472style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3473mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
3474radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
3475style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3476mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
3477so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
3478style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3479mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3480again; <span class=SpellE>Rwp</span> will drop slightly (mine was ~13.6%). <b
3481style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3482mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3483minor-latin'>Save</span></b> the project, and do a <b style='mso-bidi-font-weight:
3484normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3485minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3486Project as<span class=GramE>..</span></span></b> <span class=GramE>and</span>
3487name it <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3488mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3489minor-latin'>LaCaMnO3 <span class=SpellE>bbb.gpx</span></span></b> (the <span
3490class=SpellE>gpx</span> is assumed &amp; the ‘<span class=SpellE>bbb</span>’
3491refers to the <span class=SpellE>all black</span> configuration which we will
3492test next. The saved LaCaMnO3.gpx will then be our starting point for testing
3493the spin configurations.</p>
3494
3495<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3496style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3497mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3498style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3499</span></span></span><![endif]>Test the <span class=SpellE>bbb</span>
3500configuration – <span class=SpellE>Pbnm</span></h4>
3501
3502<p class=MsoNormal>To test the magnetic configuration, we need to refine the
3503magnetic moment components to obtain the optimal values for the spin
3504configuration and thus the best fit. Select the magnetic phase and go to the <b
3505style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3506mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3507minor-latin'>Atoms</span></b> tab. Then double click the refine column heading
3508and select ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
3509"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3510minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’ from the popup
3511dialog. It should look like</p>
3512
3513<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3514 id="Picture_x0020_63" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468pt;
3515 height:89.25pt;visibility:visible;mso-wrap-style:square'>
3516 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
3517</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
3518src="SimpleMagnetic_files/image155.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
3519
3520<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
3521style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3522mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
3523from the main menu, it converges quickly (<span class=SpellE>Rwp</span> ~11.8%)
3524and still a poor fit for the low angle reflections</p>
3525
3526<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3527 id="Picture_x0020_65" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
3528 height:329.25pt;visibility:visible;mso-wrap-style:square'>
3529 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
3530</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
3531src="SimpleMagnetic_files/image156.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
3532
3533<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
3534are</p>
3535
3536<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3537 id="Picture_x0020_66" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:471pt;
3538 height:92.25pt;visibility:visible;mso-wrap-style:square'>
3539 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
3540</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
3541src="SimpleMagnetic_files/image158.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
3542
3543<p class=MsoNormal>So we test the next possibility.</p>
3544
3545<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
3546style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3547mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3548style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3549</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
3550configuration – <span class=SpellE>Pb’n’m</span></h4>
3551
3552<p class=MsoNormal>Since we want to be able to compare results, start a new
3553GSAS-II and open the <b style='mso-bidi-font-weight:normal'><span
3554style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3555mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3.gpx</span></b>
3556project. Immediately do a <b style='mso-bidi-font-weight:normal'><span
3557style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3558mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save Project
3559as…</span></b> and name it <b style='mso-bidi-font-weight:normal'><span
3560style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3561mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
3562class=SpellE>rrb.gpx</span></span></b> (this step might easily be forgotten and
3563then your reference starting structure will be lost!). Then select the magnetic
3564phase and the General tab is displayed. Set the spin configuration to “<b
3565style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3566mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3567minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3568style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3569mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3570<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3571style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3572mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”.
3573Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3574"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3575minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3576style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3577mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3578minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3579style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3580mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3581then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3582mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3583minor-latin'>Calculate/Refine</span></b>. The residual will immediately drop to
3584<span class=SpellE>Rwp</span> ~8.0% which is much better than the “<span
3585class=SpellE>bbb</span>” spin configuration and the plot gives a far better fit
3586to the low angle peaks</p>
3587
3588<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3589 id="Picture_x0020_67" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:472.5pt;
3590 height:331.5pt;visibility:visible;mso-wrap-style:square'>
3591 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
3592</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
3593src="SimpleMagnetic_files/image160.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
3594
3595<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3596style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3597mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3598tab shows a very strong <span class=SpellE>Mz</span> component <span
3599class=SpellE><span class=GramE>ot</span></span> the magnetic moment on <span
3600class=SpellE>Mn</span> with the other two components near zero.</p>
3601
3602<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3603 id="Picture_x0020_68" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:472.5pt;
3604 height:88.5pt;visibility:visible;mso-wrap-style:square'>
3605 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
3606</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
3607src="SimpleMagnetic_files/image175.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
3608
3609<p class=MsoNormal>Let’s test the next one.</p>
3610
3611<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3612style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3613mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3614style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3615</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
3616configuration – <span class=SpellE>Pb’nm</span>’</h4>
3617
3618<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3619
3620<p class=MsoNormal>Again start a new GSAS-II with the reference project <b
3621style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3622mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3623minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3624normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3625minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3626project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3627the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3629minor-latin'>LaCaMnO3 <span class=SpellE>rbr.gpx</span></span></b>. Then select
3630the magnetic phase and the General tab is displayed. Set the spin configuration
3631to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3632mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3633minor-latin'>red</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3634style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3635mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>black</span></b>”
3636<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3637style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3638mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3639Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3640"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3641minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3642style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3643mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3644minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3647then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3649minor-latin'>Calculate/Refine</span></b>. The residual will be just a bit
3650poorer (<span class=SpellE>Rwp</span> ~8.2%) than the “<span class=SpellE>rrb</span>”
3651model. The plot is very similar</p>
3652
3653<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3654 id="Picture_x0020_69" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:471.75pt;
3655 height:330.75pt;visibility:visible;mso-wrap-style:square'>
3656 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
3657</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
3658src="SimpleMagnetic_files/image179.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
3659
3660<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
3661style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3662mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
3663display shows a strong <span class=GramE>My</span> moment component with <span
3664class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span> small</p>
3665
3666<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3667 id="Picture_x0020_70" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:472.5pt;
3668 height:94.5pt;visibility:visible;mso-wrap-style:square'>
3669 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
3670</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
3671src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
3672
3673<p class=MsoNormal>We should now check the last spin configuration.</p>
3674
3675<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
3676style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
3677mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
3678style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
3679</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
3680configuration – <span class=SpellE>Pbn’m</span>’</h4>
3681
3682<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
3683style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3684mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3685minor-latin'>LaCaMnO3.gpx</span></b> and immediately <b style='mso-bidi-font-weight:
3686normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3687minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
3688project as<span class=GramE>..</span></span></b> <span class=GramE>with</span>
3689the name <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3691minor-latin'>LaCaMnO3 <span class=SpellE>brr.gpx</span></span></b>. Then select
3692the magnetic phase and the General tab is displayed. Set the spin configuration
3693to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3694mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3695minor-latin'>black</span></b>”, “<b style='mso-bidi-font-weight:normal'><span
3696style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3697mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
3698<span class=GramE>&amp; ”</span><b style='mso-bidi-font-weight:normal'><span
3699style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3700mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”.
3701Then go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:
3702"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3703minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab and set the <b
3704style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3705mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3706minor-latin'>refine</span></b> flag to ‘<b style='mso-bidi-font-weight:normal'><span
3707style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3708mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>’;
3709then do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3710mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3711minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
3712the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
3713class=SpellE>rbr</span>” one. The plot is very similar</p>
3714
3715<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3716 id="Picture_x0020_71" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:474.75pt;
3717 height:333pt;visibility:visible;mso-wrap-style:square'>
3718 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
3719</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
3720src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
3721
3722<p class=MsoNormal><span class=GramE>and</span> with the strong <span
3723class=SpellE>Mx</span> moment component with My &amp; <span class=SpellE>Mz</span>
3724small.</p>
3725
3726<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3727 id="Picture_x0020_72" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:477pt;
3728 height:81pt;visibility:visible;mso-wrap-style:square'>
3729 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
3730</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
3731src="SimpleMagnetic_files/image196.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
3732
3733<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3734
3735<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
3736not correct, but which one of the other three is difficult to choose at
3737present. Let’s complete the refinement on each one and see where that leads.
3738All that is required is to add the remaining atom parameters (<b
3739style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3740mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3741minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
3742style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3743mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
3744For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
3745and “<span class=SpellE>brr</span>” models go to each phase <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'>Atoms</span></b> tab and change the refinement flags to <b
3749style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3750mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3751minor-latin'>XU</span></b> for the chemical ones and <b style='mso-bidi-font-weight:
3752normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3753minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
3754for the magnetic ones. Also make the number of <b style='mso-bidi-font-weight:
3755normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
3756minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
3757terms <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3758mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3759minor-latin'>6</span></b> for each; that will provide slight improvement as
3760well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
3761"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3762minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
3763each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
3764model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
3765model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
3766model <span class=SpellE>Rwp</span>=7.591%.</p>
3767
3768<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
3769class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
3770class=GramE>My</span> component of the magnetic moment is quite close to zero
3771(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
3772style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3773mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3774minor-latin'>1:<span class=GramE>:AMy:0</span></span></b> in the <b
3775style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3776mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3777minor-latin'>Constraints</span></b> for each as well to keep them at zero.
3778Repeat <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3779mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3780minor-latin'>Calculate/Refine</span></b>. I got <span class=SpellE>Rwp</span>=7.616%
3781for the “<span class=SpellE>rrb</span>” model and <span class=SpellE>Rwp</span>=7.558%
3782for the “<span class=SpellE>brr</span>” model indicating a slight preference
3783for the latter. A very close look at the peak at 32.7°2&#920; gives some
3784indication of where this small difference in residual comes from (“<span
3785class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
3786right).The plots are the square root of intensity and the weighted difference
3787is shown below. </p>
3788
3789<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3790 id="Picture_x0020_73" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:237.75pt;
3791 height:510.75pt;visibility:visible;mso-wrap-style:square'>
3792 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
3793</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
3794src="SimpleMagnetic_files/image197.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
3795 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
3796 height:510pt;visibility:visible;mso-wrap-style:square'>
3797 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
3798</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
3799src="SimpleMagnetic_files/image198.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
3800
3801<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
3802&amp; 020 for the “<span class=SpellE>rrb</span>” model; for the “<span
3803class=SpellE>brr</span>” model the 200 is absent. This extra reflection makes a
3804contribution to the profile for “<span class=SpellE>rrb</span>” that makes the
3805fit slightly worse than for the “<span class=SpellE>brr</span>” model. Thus,
3806the correct magnetic structure can be assigned for La<sub>0.7</sub>Ca<sub>0.3</sub>MnO3
3807as <span class=SpellE>Pbn’m</span>’ (not <span class=SpellE>Pb’n’m</span>). The
3808structure looks like</p>
3809
3810<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3811 id="Picture_x0020_75" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:474pt;
3812 height:501.75pt;visibility:visible;mso-wrap-style:square'>
3813 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
3814</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
3815src="SimpleMagnetic_files/image199.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
3816
3817<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
3818arrangement is slightly canted in the z-direction (<span class=SpellE>Mz</span>
3819=0.50) with the major component (<span class=SpellE>Mx</span> =3.25) along the
3820x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
3821slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
3822put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
3823at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
3824
3825<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
3826
3827<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3828
3829<p class=MsoNormal><o:p>&nbsp;</o:p></p>
3830
3831</div>
3832
3833</body>
3834
3835</html>
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