source: Tutorials/Magnetic-V/Magnetic-V.htm @ 4029

Last change on this file since 4029 was 4029, checked in by vondreele, 6 years ago

use 0,1/2,0 & 0,0,0 for the propagation vectors instead of 0,0,1
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File size: 162.6 KB
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411  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/>
412  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
413  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
414  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
415  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
416  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
417  <w:LsdException Locked="false" Priority="34" QFormat="true"
418   Name="List Paragraph"/>
419  <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/>
420  <w:LsdException Locked="false" Priority="30" QFormat="true"
421   Name="Intense Quote"/>
422  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/>
423  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/>
424  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
425  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/>
426  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
427  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
428  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
429  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
430  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
431  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
432  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
433  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
434  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
435  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
436  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
437  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
438  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
439  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
440  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
441  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
442  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
443  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
444  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
445  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
446  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
447  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
448  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
449  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
450  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
451  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
452  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
453  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
454  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
455  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
456  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
457  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
458  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
459  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
460  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
461  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
462  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
463  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
464  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
465  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
466  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
467  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
468  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
469  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
470  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
471  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
472  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
473  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
474  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
475  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
476  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
477  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
478  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
479  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
480  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
481  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
482  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
483  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
484  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
485  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
486  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
487  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
488  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
489  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
490  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
491  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
492  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
493  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
494  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
495  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
496  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
497  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
498  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
499  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
500  <w:LsdException Locked="false" Priority="19" QFormat="true"
501   Name="Subtle Emphasis"/>
502  <w:LsdException Locked="false" Priority="21" QFormat="true"
503   Name="Intense Emphasis"/>
504  <w:LsdException Locked="false" Priority="31" QFormat="true"
505   Name="Subtle Reference"/>
506  <w:LsdException Locked="false" Priority="32" QFormat="true"
507   Name="Intense Reference"/>
508  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
509  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
510   UnhideWhenUsed="true" Name="Bibliography"/>
511  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
512   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
513  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
514  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
515  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
516  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
517  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
518  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
519  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
520  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
521  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
522  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
523  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
524  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
525  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
526  <w:LsdException Locked="false" Priority="46"
527   Name="Grid Table 1 Light Accent 1"/>
528  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
529  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
530  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
531  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
532  <w:LsdException Locked="false" Priority="51"
533   Name="Grid Table 6 Colorful Accent 1"/>
534  <w:LsdException Locked="false" Priority="52"
535   Name="Grid Table 7 Colorful Accent 1"/>
536  <w:LsdException Locked="false" Priority="46"
537   Name="Grid Table 1 Light Accent 2"/>
538  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
539  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
540  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
541  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
542  <w:LsdException Locked="false" Priority="51"
543   Name="Grid Table 6 Colorful Accent 2"/>
544  <w:LsdException Locked="false" Priority="52"
545   Name="Grid Table 7 Colorful Accent 2"/>
546  <w:LsdException Locked="false" Priority="46"
547   Name="Grid Table 1 Light Accent 3"/>
548  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
549  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
550  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
551  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
552  <w:LsdException Locked="false" Priority="51"
553   Name="Grid Table 6 Colorful Accent 3"/>
554  <w:LsdException Locked="false" Priority="52"
555   Name="Grid Table 7 Colorful Accent 3"/>
556  <w:LsdException Locked="false" Priority="46"
557   Name="Grid Table 1 Light Accent 4"/>
558  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
559  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
560  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
561  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
562  <w:LsdException Locked="false" Priority="51"
563   Name="Grid Table 6 Colorful Accent 4"/>
564  <w:LsdException Locked="false" Priority="52"
565   Name="Grid Table 7 Colorful Accent 4"/>
566  <w:LsdException Locked="false" Priority="46"
567   Name="Grid Table 1 Light Accent 5"/>
568  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/>
569  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
570  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
571  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
572  <w:LsdException Locked="false" Priority="51"
573   Name="Grid Table 6 Colorful Accent 5"/>
574  <w:LsdException Locked="false" Priority="52"
575   Name="Grid Table 7 Colorful Accent 5"/>
576  <w:LsdException Locked="false" Priority="46"
577   Name="Grid Table 1 Light Accent 6"/>
578  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
579  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
580  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
581  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/>
582  <w:LsdException Locked="false" Priority="51"
583   Name="Grid Table 6 Colorful Accent 6"/>
584  <w:LsdException Locked="false" Priority="52"
585   Name="Grid Table 7 Colorful Accent 6"/>
586  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
587  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
588  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
589  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
590  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
591  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
592  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
593  <w:LsdException Locked="false" Priority="46"
594   Name="List Table 1 Light Accent 1"/>
595  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
596  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
597  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
598  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
599  <w:LsdException Locked="false" Priority="51"
600   Name="List Table 6 Colorful Accent 1"/>
601  <w:LsdException Locked="false" Priority="52"
602   Name="List Table 7 Colorful Accent 1"/>
603  <w:LsdException Locked="false" Priority="46"
604   Name="List Table 1 Light Accent 2"/>
605  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
606  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
607  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
608  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
609  <w:LsdException Locked="false" Priority="51"
610   Name="List Table 6 Colorful Accent 2"/>
611  <w:LsdException Locked="false" Priority="52"
612   Name="List Table 7 Colorful Accent 2"/>
613  <w:LsdException Locked="false" Priority="46"
614   Name="List Table 1 Light Accent 3"/>
615  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
616  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
617  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
618  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
619  <w:LsdException Locked="false" Priority="51"
620   Name="List Table 6 Colorful Accent 3"/>
621  <w:LsdException Locked="false" Priority="52"
622   Name="List Table 7 Colorful Accent 3"/>
623  <w:LsdException Locked="false" Priority="46"
624   Name="List Table 1 Light Accent 4"/>
625  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
626  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
627  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
628  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
629  <w:LsdException Locked="false" Priority="51"
630   Name="List Table 6 Colorful Accent 4"/>
631  <w:LsdException Locked="false" Priority="52"
632   Name="List Table 7 Colorful Accent 4"/>
633  <w:LsdException Locked="false" Priority="46"
634   Name="List Table 1 Light Accent 5"/>
635  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
636  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
637  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
638  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
639  <w:LsdException Locked="false" Priority="51"
640   Name="List Table 6 Colorful Accent 5"/>
641  <w:LsdException Locked="false" Priority="52"
642   Name="List Table 7 Colorful Accent 5"/>
643  <w:LsdException Locked="false" Priority="46"
644   Name="List Table 1 Light Accent 6"/>
645  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
646  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
647  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
648  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
649  <w:LsdException Locked="false" Priority="51"
650   Name="List Table 6 Colorful Accent 6"/>
651  <w:LsdException Locked="false" Priority="52"
652   Name="List Table 7 Colorful Accent 6"/>
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785        mso-style-priority:99;
786        color:purple;
787        text-decoration:underline;
788        text-underline:single;}
789p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap
790        {mso-style-noshow:yes;
791        mso-style-priority:99;
792        mso-style-link:"Document Map Char";
793        margin:0in;
794        margin-bottom:.0001pt;
795        mso-pagination:widow-orphan;
796        font-size:8.0pt;
797        font-family:"Tahoma",sans-serif;
798        mso-fareast-font-family:"Times New Roman";
799        mso-fareast-theme-font:minor-fareast;}
800p
801        {mso-style-noshow:yes;
802        mso-style-priority:99;
803        mso-margin-top-alt:auto;
804        margin-right:0in;
805        mso-margin-bottom-alt:auto;
806        margin-left:0in;
807        mso-pagination:widow-orphan;
808        font-size:12.0pt;
809        font-family:"Times New Roman",serif;
810        mso-fareast-font-family:"Times New Roman";
811        mso-fareast-theme-font:minor-fareast;}
812pre
813        {mso-style-noshow:yes;
814        mso-style-priority:99;
815        mso-style-link:"HTML Preformatted Char";
816        margin:0in;
817        margin-bottom:.0001pt;
818        mso-pagination:widow-orphan;
819        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;
820        font-size:10.0pt;
821        font-family:"Courier New";
822        mso-fareast-font-family:"Times New Roman";}
823p.MsoAcetate, li.MsoAcetate, div.MsoAcetate
824        {mso-style-noshow:yes;
825        mso-style-priority:99;
826        mso-style-link:"Balloon Text Char";
827        margin:0in;
828        margin-bottom:.0001pt;
829        mso-pagination:widow-orphan;
830        font-size:8.0pt;
831        font-family:"Tahoma",sans-serif;
832        mso-fareast-font-family:"Times New Roman";
833        mso-fareast-theme-font:minor-fareast;}
834span.MsoPlaceholderText
835        {mso-style-noshow:yes;
836        mso-style-priority:99;
837        mso-style-unhide:no;
838        color:gray;}
839p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing
840        {mso-style-noshow:yes;
841        mso-style-priority:1;
842        mso-style-unhide:no;
843        mso-style-qformat:yes;
844        mso-style-parent:"";
845        margin:0in;
846        margin-bottom:.0001pt;
847        mso-pagination:widow-orphan;
848        font-size:12.0pt;
849        font-family:"Times New Roman",serif;
850        mso-fareast-font-family:"Times New Roman";
851        mso-fareast-theme-font:minor-fareast;}
852p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
853        {mso-style-noshow:yes;
854        mso-style-priority:34;
855        mso-style-unhide:no;
856        mso-style-qformat:yes;
857        margin-top:0in;
858        margin-right:0in;
859        margin-bottom:0in;
860        margin-left:.5in;
861        margin-bottom:.0001pt;
862        mso-add-space:auto;
863        mso-pagination:widow-orphan;
864        font-size:12.0pt;
865        font-family:"Times New Roman",serif;
866        mso-fareast-font-family:"Times New Roman";
867        mso-fareast-theme-font:minor-fareast;}
868p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
869        {mso-style-noshow:yes;
870        mso-style-priority:34;
871        mso-style-unhide:no;
872        mso-style-qformat:yes;
873        mso-style-type:export-only;
874        margin-top:0in;
875        margin-right:0in;
876        margin-bottom:0in;
877        margin-left:.5in;
878        margin-bottom:.0001pt;
879        mso-add-space:auto;
880        mso-pagination:widow-orphan;
881        font-size:12.0pt;
882        font-family:"Times New Roman",serif;
883        mso-fareast-font-family:"Times New Roman";
884        mso-fareast-theme-font:minor-fareast;}
885p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
886        {mso-style-noshow:yes;
887        mso-style-priority:34;
888        mso-style-unhide:no;
889        mso-style-qformat:yes;
890        mso-style-type:export-only;
891        margin-top:0in;
892        margin-right:0in;
893        margin-bottom:0in;
894        margin-left:.5in;
895        margin-bottom:.0001pt;
896        mso-add-space:auto;
897        mso-pagination:widow-orphan;
898        font-size:12.0pt;
899        font-family:"Times New Roman",serif;
900        mso-fareast-font-family:"Times New Roman";
901        mso-fareast-theme-font:minor-fareast;}
902p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
903        {mso-style-noshow:yes;
904        mso-style-priority:34;
905        mso-style-unhide:no;
906        mso-style-qformat:yes;
907        mso-style-type:export-only;
908        margin-top:0in;
909        margin-right:0in;
910        margin-bottom:0in;
911        margin-left:.5in;
912        margin-bottom:.0001pt;
913        mso-add-space:auto;
914        mso-pagination:widow-orphan;
915        font-size:12.0pt;
916        font-family:"Times New Roman",serif;
917        mso-fareast-font-family:"Times New Roman";
918        mso-fareast-theme-font:minor-fareast;}
919span.MsoIntenseReference
920        {mso-style-priority:32;
921        mso-style-unhide:no;
922        mso-style-qformat:yes;
923        font-variant:small-caps;
924        color:#C0504D;
925        mso-themecolor:accent2;
926        letter-spacing:.25pt;
927        font-weight:bold;
928        text-decoration:underline;
929        text-underline:single;}
930span.Heading1Char
931        {mso-style-name:"Heading 1 Char";
932        mso-style-priority:9;
933        mso-style-unhide:no;
934        mso-style-locked:yes;
935        mso-style-link:"Heading 1";
936        mso-ansi-font-size:24.0pt;
937        mso-bidi-font-size:24.0pt;
938        font-family:"Times New Roman",serif;
939        mso-ascii-font-family:"Times New Roman";
940        mso-fareast-font-family:"Times New Roman";
941        mso-fareast-theme-font:minor-fareast;
942        mso-hansi-font-family:"Times New Roman";
943        mso-bidi-font-family:"Times New Roman";
944        mso-font-kerning:18.0pt;
945        font-weight:bold;}
946span.Heading2Char
947        {mso-style-name:"Heading 2 Char";
948        mso-style-noshow:yes;
949        mso-style-priority:9;
950        mso-style-unhide:no;
951        mso-style-locked:yes;
952        mso-style-link:"Heading 2";
953        mso-ansi-font-size:18.0pt;
954        mso-bidi-font-size:18.0pt;
955        font-family:"Times New Roman",serif;
956        mso-ascii-font-family:"Times New Roman";
957        mso-fareast-font-family:"Times New Roman";
958        mso-fareast-theme-font:minor-fareast;
959        mso-hansi-font-family:"Times New Roman";
960        mso-bidi-font-family:"Times New Roman";
961        font-weight:bold;}
962span.Heading3Char
963        {mso-style-name:"Heading 3 Char";
964        mso-style-noshow:yes;
965        mso-style-priority:9;
966        mso-style-unhide:no;
967        mso-style-locked:yes;
968        mso-style-link:"Heading 3";
969        mso-ansi-font-size:13.5pt;
970        mso-bidi-font-size:13.5pt;
971        font-family:"Times New Roman",serif;
972        mso-ascii-font-family:"Times New Roman";
973        mso-fareast-font-family:"Times New Roman";
974        mso-fareast-theme-font:minor-fareast;
975        mso-hansi-font-family:"Times New Roman";
976        mso-bidi-font-family:"Times New Roman";
977        font-weight:bold;}
978span.Heading4Char
979        {mso-style-name:"Heading 4 Char";
980        mso-style-noshow:yes;
981        mso-style-priority:9;
982        mso-style-unhide:no;
983        mso-style-locked:yes;
984        mso-style-link:"Heading 4";
985        mso-ansi-font-size:13.0pt;
986        mso-bidi-font-size:13.0pt;
987        font-family:"Cambria",serif;
988        mso-ascii-font-family:Cambria;
989        mso-ascii-theme-font:major-latin;
990        mso-fareast-font-family:"Times New Roman";
991        mso-fareast-theme-font:major-fareast;
992        mso-hansi-font-family:Cambria;
993        mso-hansi-theme-font:major-latin;
994        mso-bidi-font-family:"Times New Roman";
995        mso-bidi-theme-font:major-bidi;
996        color:#4F81BD;
997        mso-themecolor:accent1;
998        font-weight:bold;
999        font-style:italic;}
1000span.Heading5Char
1001        {mso-style-name:"Heading 5 Char";
1002        mso-style-noshow:yes;
1003        mso-style-priority:9;
1004        mso-style-unhide:no;
1005        mso-style-locked:yes;
1006        mso-style-link:"Heading 5";
1007        mso-ansi-font-size:12.0pt;
1008        mso-bidi-font-size:12.0pt;
1009        font-family:"Times New Roman",serif;
1010        mso-ascii-font-family:"Times New Roman";
1011        mso-fareast-font-family:"Times New Roman";
1012        mso-fareast-theme-font:minor-fareast;
1013        mso-hansi-font-family:"Times New Roman";
1014        mso-bidi-font-family:"Times New Roman";
1015        color:#4F4FFF;
1016        font-weight:bold;}
1017span.HTMLPreformattedChar
1018        {mso-style-name:"HTML Preformatted Char";
1019        mso-style-noshow:yes;
1020        mso-style-priority:99;
1021        mso-style-unhide:no;
1022        mso-style-locked:yes;
1023        mso-style-link:"HTML Preformatted";
1024        mso-ansi-font-size:10.0pt;
1025        mso-bidi-font-size:10.0pt;
1026        font-family:"Courier New";
1027        mso-ascii-font-family:"Courier New";
1028        mso-fareast-font-family:"Times New Roman";
1029        mso-hansi-font-family:"Courier New";
1030        mso-bidi-font-family:"Courier New";}
1031p.msonormal0, li.msonormal0, div.msonormal0
1032        {mso-style-name:msonormal;
1033        mso-style-noshow:yes;
1034        mso-style-priority:99;
1035        mso-style-unhide:no;
1036        mso-margin-top-alt:auto;
1037        margin-right:0in;
1038        mso-margin-bottom-alt:auto;
1039        margin-left:0in;
1040        mso-pagination:widow-orphan;
1041        font-size:12.0pt;
1042        font-family:"Times New Roman",serif;
1043        mso-fareast-font-family:"Times New Roman";
1044        mso-fareast-theme-font:minor-fareast;}
1045span.DocumentMapChar
1046        {mso-style-name:"Document Map Char";
1047        mso-style-noshow:yes;
1048        mso-style-priority:99;
1049        mso-style-unhide:no;
1050        mso-style-locked:yes;
1051        mso-style-link:"Document Map";
1052        mso-ansi-font-size:8.0pt;
1053        mso-bidi-font-size:8.0pt;
1054        font-family:"Tahoma",sans-serif;
1055        mso-ascii-font-family:Tahoma;
1056        mso-fareast-font-family:"Times New Roman";
1057        mso-fareast-theme-font:minor-fareast;
1058        mso-hansi-font-family:Tahoma;
1059        mso-bidi-font-family:Tahoma;}
1060span.BalloonTextChar
1061        {mso-style-name:"Balloon Text Char";
1062        mso-style-noshow:yes;
1063        mso-style-priority:99;
1064        mso-style-unhide:no;
1065        mso-style-locked:yes;
1066        mso-style-link:"Balloon Text";
1067        mso-ansi-font-size:8.0pt;
1068        mso-bidi-font-size:8.0pt;
1069        font-family:"Tahoma",sans-serif;
1070        mso-ascii-font-family:Tahoma;
1071        mso-fareast-font-family:"Times New Roman";
1072        mso-fareast-theme-font:minor-fareast;
1073        mso-hansi-font-family:Tahoma;
1074        mso-bidi-font-family:Tahoma;}
1075span.GSAS-IItextChar
1076        {mso-style-name:"GSAS-II text Char";
1077        mso-style-unhide:no;
1078        mso-style-locked:yes;
1079        mso-style-link:"GSAS-II text";
1080        mso-ansi-font-size:12.0pt;
1081        mso-bidi-font-size:12.0pt;
1082        font-family:"Times New Roman",serif;
1083        mso-ascii-font-family:"Times New Roman";
1084        mso-fareast-font-family:"Times New Roman";
1085        mso-fareast-theme-font:minor-fareast;
1086        mso-hansi-font-family:"Times New Roman";
1087        mso-bidi-font-family:Calibri;
1088        mso-bidi-theme-font:minor-latin;
1089        font-weight:bold;
1090        mso-bidi-font-weight:normal;}
1091p.GSAS-IItext, li.GSAS-IItext, div.GSAS-IItext
1092        {mso-style-name:"GSAS-II text";
1093        mso-style-noshow:yes;
1094        mso-style-priority:99;
1095        mso-style-unhide:no;
1096        mso-style-link:"GSAS-II text Char";
1097        margin:0in;
1098        margin-bottom:.0001pt;
1099        mso-pagination:widow-orphan;
1100        font-size:12.0pt;
1101        font-family:"Calibri",sans-serif;
1102        mso-ascii-font-family:Calibri;
1103        mso-ascii-theme-font:minor-latin;
1104        mso-fareast-font-family:"Times New Roman";
1105        mso-fareast-theme-font:minor-fareast;
1106        mso-hansi-font-family:Calibri;
1107        mso-hansi-theme-font:minor-latin;
1108        mso-bidi-font-family:Calibri;
1109        mso-bidi-theme-font:minor-latin;
1110        font-weight:bold;
1111        mso-bidi-font-weight:normal;}
1112span.SpellE
1113        {mso-style-name:"";
1114        mso-spl-e:yes;}
1115span.GramE
1116        {mso-style-name:"";
1117        mso-gram-e:yes;}
1118.MsoChpDefault
1119        {mso-style-type:export-only;
1120        mso-default-props:yes;
1121        font-size:10.0pt;
1122        mso-ansi-font-size:10.0pt;
1123        mso-bidi-font-size:10.0pt;
1124        font-family:"Calibri",sans-serif;
1125        mso-ascii-font-family:Calibri;
1126        mso-ascii-theme-font:minor-latin;
1127        mso-fareast-font-family:Calibri;
1128        mso-fareast-theme-font:minor-latin;
1129        mso-hansi-font-family:Calibri;
1130        mso-hansi-theme-font:minor-latin;
1131        mso-bidi-font-family:"Times New Roman";
1132        mso-bidi-theme-font:minor-bidi;}
1133@page WordSection1
1134        {size:8.5in 11.0in;
1135        margin:1.0in 1.0in 1.0in 1.0in;
1136        mso-header-margin:.5in;
1137        mso-footer-margin:.5in;
1138        mso-paper-source:0;}
1139div.WordSection1
1140        {page:WordSection1;}
1141 /* List Definitions */
1142 @list l0
1143        {mso-list-id:202911215;
1144        mso-list-type:hybrid;
1145        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1146@list l0:level1
1147        {mso-level-tab-stop:none;
1148        mso-level-number-position:left;
1149        margin-left:.25in;
1150        text-indent:-.25in;}
1151@list l0:level2
1152        {mso-level-number-format:alpha-lower;
1153        mso-level-tab-stop:none;
1154        mso-level-number-position:left;
1155        margin-left:.75in;
1156        text-indent:-.25in;}
1157@list l0:level3
1158        {mso-level-number-format:roman-lower;
1159        mso-level-tab-stop:none;
1160        mso-level-number-position:right;
1161        margin-left:1.25in;
1162        text-indent:-9.0pt;}
1163@list l0:level4
1164        {mso-level-tab-stop:none;
1165        mso-level-number-position:left;
1166        margin-left:1.75in;
1167        text-indent:-.25in;}
1168@list l0:level5
1169        {mso-level-number-format:alpha-lower;
1170        mso-level-tab-stop:none;
1171        mso-level-number-position:left;
1172        margin-left:2.25in;
1173        text-indent:-.25in;}
1174@list l0:level6
1175        {mso-level-number-format:roman-lower;
1176        mso-level-tab-stop:none;
1177        mso-level-number-position:right;
1178        margin-left:2.75in;
1179        text-indent:-9.0pt;}
1180@list l0:level7
1181        {mso-level-tab-stop:none;
1182        mso-level-number-position:left;
1183        margin-left:3.25in;
1184        text-indent:-.25in;}
1185@list l0:level8
1186        {mso-level-number-format:alpha-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:left;
1189        margin-left:3.75in;
1190        text-indent:-.25in;}
1191@list l0:level9
1192        {mso-level-number-format:roman-lower;
1193        mso-level-tab-stop:none;
1194        mso-level-number-position:right;
1195        margin-left:4.25in;
1196        text-indent:-9.0pt;}
1197@list l1
1198        {mso-list-id:359747963;
1199        mso-list-type:hybrid;
1200        mso-list-template-ids:927871442 -757201862 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1201@list l1:level1
1202        {mso-level-tab-stop:none;
1203        mso-level-number-position:left;
1204        margin-left:.25in;
1205        text-indent:-.25in;}
1206@list l1:level2
1207        {mso-level-number-format:alpha-lower;
1208        mso-level-tab-stop:none;
1209        mso-level-number-position:left;
1210        margin-left:.75in;
1211        text-indent:-.25in;}
1212@list l1:level3
1213        {mso-level-number-format:roman-lower;
1214        mso-level-tab-stop:none;
1215        mso-level-number-position:right;
1216        margin-left:1.25in;
1217        text-indent:-9.0pt;}
1218@list l1:level4
1219        {mso-level-tab-stop:none;
1220        mso-level-number-position:left;
1221        margin-left:1.75in;
1222        text-indent:-.25in;}
1223@list l1:level5
1224        {mso-level-number-format:alpha-lower;
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1544</head>
1545
1546<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
1547
1548<div class=WordSection1>
1549
1550<h1>Magnetic Structures in GSAS-II - V</h1>
1551
1552<h2>Introduction</h2>
1553
1554<p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the
1555Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
1556<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
1557routine k-SUBGROUPSMAG (<a
1558href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
155910.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
1560SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
1561<span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
1562Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
1563structure with two non-zero propagation vectors. If you have not done so
1564already, you may wish to do the Simple Magnetic Structures tutorial first as it
1565contains some background information that will not be covered here. It is also
1566helpful to do parts I - IV of the series of Magnetic Structures tutorials. To
1567make this work, your computer must have an internet connection for GSAS-II to
1568access this site. (We will supply the project file that results after
1569k-SUBGROUPSMAG is called in case you lack internet access).</p>
1570
1571<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
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1596
1597<p class=MsoNormal>In this tutorial we will be examining Mn<sub>3</sub>O<sub>4</sub>
1598(<span class=SpellE>hausmannite</span>), which shows two apparent magnetic
1599phase transitions between the paramagnetic phase above T<sub>N</sub> = 41K and
1600the lowest temperature explored (4.7K). The paramagnetic phase of Mn<sub>3</sub>O<sub>4</sub>
1601is a tetragonal distortion of the cubic spinel structure (drawing above) with
1602space group I4<sub>1</sub>/<span class=SpellE>amd</span>, a=5.765 and c=9.442 Å
1603at room temperature.<span style='mso-spacerun:yes'>  </span>Time-of-flight
1604(TOF) neutron powder diffraction data of the paramagnetic phase was collected
1605on POWGEN (SNS, Oak Ridge National Laboratory) at 60K and the magnetic phase at
160610K with 2 frames of data for each. The magnetic structure was originally
1607determined by <span style='font-size:11.5pt'>Boucher, et al. (Boucher, B.,
1608Buhl, R. &amp; Perrin, M. (1971), J. Phys. Chem. Solids, 32, 2429-2437) and
1609reexamined by Jensen &amp; Nielsen (Jensen, J.B. &amp; Nielsen, O.V. J. Phys.
1610C: Solid State Phys. (1974), 7, 409-424). We will first refine the paramagnetic
1611phase and use that as the starting point for the magnetic structure determination.
1612As we will see the magnetic space group is a subgroup of I4<sub>1</sub>/<span
1613class=SpellE>amd</span> by both a loss the body centering symmetry and a unit
1614cell doubling along one of the equivalent tetragonal <span class=SpellE>a<span
1615class=GramE>,b</span></span>-axes. </span>We will use k-SUBGROUPSMAG to help
1616sort this out. NB: the <span class=SpellE>Bilboa</span> MAGNDATA data base
1617contains an entry for Mn<sub>3</sub>O<sub>4</sub> (#1.1), but it is for a
1618different phase of this material and is thus unrelated to this tutorial.</p>
1619
1620<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1621
1622<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1623about the internet connection!).</p>
1624
1625<h1>Refinement of paramagnetic Mn<sub>3</sub>O<sub>4</sub></h1>
1626
1627<h2><span style='mso-spacerun:yes'> </span>Step 1. Read in the data files</h2>
1628
1629<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1630text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1631style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1632style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1633the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1634mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1635minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1636Fit2D chi file</span></b> menu item to read the data file into the current
1637GSAS-II project. This read option is set to read the <span class=SpellE><b
1638style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1639mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1640minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1641class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1642you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1643minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1644style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1645mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1646minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1647Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1648downloaded the exercise files (recommended), then the </span><b
1649style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1650mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1651minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1652style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1653entry will bring you to the location where the files have been downloaded. (It
1654is also possible to download them manually from <a
1655href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1656In this case you will need to navigate to the download location manually.)<br>
1657For this tutorial you will see the data file in the file browser, because the
1658extensions on data files are the expected ones.</span></p>
1659
1660<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1661text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1662style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1663style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1664the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1666minor-latin'>PG3_20256-2_60K.xye </span></b><span style='font-family:"Calibri",sans-serif;
1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1668minor-latin'>data</span> file in the first dialog and press <b
1669style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1671minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1672class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1673"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1674minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1675style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1677minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1679mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1680minor-latin'>Yes</span></b></span> button to proceed. <b style='mso-bidi-font-weight:
1681normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
1682with the <span class=SpellE>xye</span> format is that it has no provision for
1683identifying the instrument parameter file or the frame (“Bank”) number of the
1684data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
1685file read in the next step and apply it inappropriately to both data sets. One
1686can recover from this error by selecting Instrument parameters and doing
1687Operations/Load parameters with the correct file. Since this data file does not
1688define an instrument parameter file, a file dialog will appear for you to
1689select the correct instrument parameter file. Select <b style='mso-bidi-font-weight:
1690normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1691minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bank
16922.instprm</span></b>; you may have to change the file type in the file
1693selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1694style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1695mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1696class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1697style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1698mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1699minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1700
1701<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1702 id="Picture_x0020_2" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:339pt;
1703 height:214.5pt;visibility:visible;mso-wrap-style:square'>
1704 <v:imagedata src="Magnetic-V_files/image003.png" o:title=""/>
1705</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=286
1706src="Magnetic-V_files/image084.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
1707
1708<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
1709plot window will show the powder pattern</p>
1710
1711<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1712 id="Picture_x0020_3" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:341.25pt;
1713 height:303pt;visibility:visible;mso-wrap-style:square'>
1714 <v:imagedata src="Magnetic-V_files/image005.png" o:title=""/>
1715</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
1716src="Magnetic-V_files/image085.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
1717
1718<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
1719covers the d-spacing range 0.4-4.545 Å. This is the high resolution frame for
1720POWGEN and is collected by a selected setting of the beam choppers. Go to <b
1721style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1722mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1723minor-latin'>Limits</span></b></p>
1724
1725<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1726 id="Picture_x0020_4" o:spid="_x0000_i1066" type="#_x0000_t75" style='width:340.5pt;
1727 height:189pt;visibility:visible;mso-wrap-style:square'>
1728 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
1729</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
1730src="Magnetic-V_files/image086.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
1731
1732<p class=MsoNormal style='margin-left:.25in'>We want to remove the
1733uninteresting high TOF part and limit the low TOF to something reasonable. I
1734used <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1735mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1736minor-latin'>12500</span></b> and <b style='mso-bidi-font-weight:normal'><span
1737style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1738mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>75000</span></b>;
1739the lower one corresponds to d<sub>min</sub>~0.55 Å and the upper one is just
1740beyond the last visible peak. Now we have to read the other frame.</p>
1741
1742<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1743text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1744style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1745style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
1746<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1747mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1748minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1749Fit2D chi file</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
1750style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1751mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_20269-4_60K.xye
1752</span></b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1753minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
1754file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
1755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
1757There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
1758normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1759minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1760style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1761mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1762minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1763style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1765minor-latin'>Yes</span></b></span> button to proceed.</p>
1766
1767<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1768text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1769style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
1770style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1771this data file does not define an instrument parameter file, a file dialog will
1772appear for you to select the correct instrument parameter file. Select <b
1773style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1774mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1775minor-latin'>Bank 4.instprm</span></b>; you may have to change the file type in
1776the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1777style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1778mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1779class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1782minor-latin'>GSAS-II data tree</span></b> window will have more entries </p>
1783
1784<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1785 id="Picture_x0020_5" o:spid="_x0000_i1065" type="#_x0000_t75" style='width:341.25pt;
1786 height:352.5pt;visibility:visible;mso-wrap-style:square'>
1787 <v:imagedata src="Magnetic-V_files/image009.png" o:title=""/>
1788</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=470
1789src="Magnetic-V_files/image087.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
1790
1791<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
1792d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
1793settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
1794of the other frame. Go to <b style='mso-bidi-font-weight:normal'><span
1795style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1796mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Limits</span></b>
1797for this data set and set the upper limit to 125000; leave the lower limit as
1798it is.</p>
1799
1800<h2>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> (<span
1801class=SpellE>hausmannite</span>)</h2>
1802
1803<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1804text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
1805style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1806style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1807the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1808mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1809minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1810information for Mn<sub>3</sub>O<sub>4</sub> into the current GSAS-II project.
1811This read option is set to read Crystallographic Information Files (CIF). Other
1812submenu items will read phase information in other formats.<span
1813style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
1814Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1815normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1816minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1817mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1818style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1819menu entry to open this page and downloaded the exercise files (recommended),
1820then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1821"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1822Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1823style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1824entry will bring you to the location where the files have been downloaded. (It
1825is also possible to download them manually from <a
1826href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1827In this case you will need to navigate to the download location manually.)</span></p>
1828
1829<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1830text-indent:-.25in;mso-list:l4 level1 lfo4'><![if !supportLists]><span
1831style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1832style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1833the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1835minor-latin'>Mn3O4-Hausmannite.cif</span></b><span style='font-family:"Calibri",sans-serif;
1836mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1837minor-latin'> data</span> file in the first dialog and press <b
1838style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1839mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1840minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1841class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1842"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1843minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1844style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1845mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1846minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1847style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1848mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1849minor-latin'>Yes</span></b></span> button to proceed. You will get the
1850opportunity to change the phase name next (I took out the space!); press <b
1851style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1852mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1853minor-latin'>OK</span></b> to continue.</p>
1854
1855<p class=MsoNormal>Next is the histogram selection window; this connects the
1856phase to the data so it can be used in subsequent calculations.<span
1857style='mso-no-proof:yes'> </span>Select the histograms (or press <b
1858style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1860minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1861style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1862mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1863The General tab for the phase is shown next<br>
1864<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
1865 o:spid="_x0000_i1064" type="#_x0000_t75" style='width:362.25pt;height:201pt;
1866 visibility:visible;mso-wrap-style:square'>
1867 <v:imagedata src="Magnetic-V_files/image011.png" o:title=""/>
1868</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=268
1869src="Magnetic-V_files/image088.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
1870
1871<h3>Step 3. Structure refinement</h3>
1872
1873<p class=MsoNormal>We are now ready for initial refinement of scale and
1874background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1875"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1876minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
1877the main menu; a File Selection dialog will appear wanting a file name for your
1878project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
1879"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1880minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 60K</span></b>; the
1881refinement proceeded quickly. The fit is ok for a start (<span class=SpellE>wR</span>
1882~23%), mostly from poorly fitting background; select <b style='mso-bidi-font-weight:
1883normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1884minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
1885for both PWDR data sets and change the number of terms to 6. Then go to the <b
1886style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1887mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1888minor-latin'>Mn3O4</span></b> phase and set the lattice parameter refinement.
1889Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1890mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1891minor-latin'>Calculate/Refine</span></b>; the residual will be much improved (<span
1892class=SpellE>wR</span>=13.4%). Finally, go to the <b style='mso-bidi-font-weight:
1893normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1894minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
1895tab and set refinement flags <b style='mso-bidi-font-weight:normal'><span
1896style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1897mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
1898for all atoms. Do <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'>Calculate/Refine</span></b>;
1901the residual will be a bit better (<span class=SpellE>wR</span> = 10.16%). This
1902is a pretty good fit; we should be able to get as good a fit with the magnetic
1903structure. We are done with this step; <span class=GramE><b style='mso-bidi-font-weight:
1904normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1905minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span>
1906the project &amp; close GSAS-II; we will use this phase information for the
1907magnetic structure study.</p>
1908
1909<h1>The magnetic structure of Mn<sub>3</sub>O<sub>4</sub> at 10K</h1>
1910
1911<h2>Step 1. Read in the data files</h2>
1912
1913<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1914about the internet connection!).</p>
1915
1916<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1917text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1918style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1919style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1920the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1921mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1922minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1923Fit2D chi file</span></b> menu item to read the data file into the current
1924GSAS-II project. This read option is set to read the <span class=SpellE><b
1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1927minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1928class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1929you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1930minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1931style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1932mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1933minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1934Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1935downloaded the exercise files (recommended), then the </span><b
1936style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1937mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1938minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
1939style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1940entry will bring you to the location where the files have been downloaded. (It
1941is also possible to download them manually from <a
1942href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
1943In this case you will need to navigate to the download location manually.)<br>
1944For this tutorial you will see the data file in the file browser, because the
1945extensions on data files are the expected ones.</span></p>
1946
1947<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1948auto;text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1949style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1950style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1951the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1953minor-latin'>PG3_20254-2_10K.xye </span></b><span style='font-family:"Calibri",sans-serif;
1954mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1955minor-latin'>data</span> file in the first dialog and press <b
1956style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1957mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1958minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1959class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1960"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1961minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1962style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1963mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1964minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1965style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1966mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1967minor-latin'>Yes</span></b></span> button to proceed. <b style='mso-bidi-font-weight:
1968normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
1969with the <span class=SpellE>xye</span> format is that it has no provision for
1970identifying the instrument parameter file or the frame (“Bank”) number of the
1971data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
1972file read in the next step and apply it inappropriately to both data sets. One
1973can recover from this error by selecting Instrument parameters and doing
1974Operations/Load parameters with the correct file.</p>
1975
1976<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1977text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
1978style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1979style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1980this data file does not define an instrument parameter file, a file dialog will
1981appear for you to select the correct instrument parameter file. Select <b
1982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1984minor-latin'>Bank 2.instprm</span></b>; you may have to change the file type in
1985the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1986style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1987mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
1988class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
1989style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1990mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1991minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1992
1993<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1994 id="Picture_x0020_7" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:343.5pt;
1995 height:217.5pt;visibility:visible;mso-wrap-style:square'>
1996 <v:imagedata src="Magnetic-V_files/image013.png" o:title=""/>
1997</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=290
1998src="Magnetic-V_files/image089.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
1999
2000<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
2001plot window will show the powder pattern</p>
2002
2003<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2004 id="Picture_x0020_12" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:344.25pt;
2005 height:305.25pt;visibility:visible;mso-wrap-style:square'>
2006 <v:imagedata src="Magnetic-V_files/image015.png" o:title=""/>
2007</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=407
2008src="Magnetic-V_files/image090.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
2009
2010<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
2011covers the d-spacing range 0.4-4.545 Å. This is the high resolution frame for
2012POWGEN and is collected by a selected setting of the beam choppers. Go to <b
2013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2015minor-latin'>Limits</span></b></p>
2016
2017<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2018 id="Picture_x0020_9" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:340.5pt;
2019 height:189pt;visibility:visible;mso-wrap-style:square'>
2020 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
2021</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
2022src="Magnetic-V_files/image091.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
2023
2024<p class=MsoNormal style='margin-left:.25in'>We want to remove the partial peak
2025at high TOF and limit the low TOF to something reasonable. I used <b
2026style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2027mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2028minor-latin'>12500</span></b> and <b style='mso-bidi-font-weight:normal'><span
2029style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2030mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>100000</span></b>;
2031the lower one corresponds to d<sub>min</sub>~0.55 Å and the upper one is just
2032excludes the last visible peak. Now we have to read the other frame.</p>
2033
2034<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2035text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2036style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2037style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Do
2038<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2039mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2040minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
2041Fit2D chi file</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2042style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2043mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PG3_20255-4_10K.xye
2044</span></b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2045minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
2046file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
2047style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2048mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
2049There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
2050normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2051minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2052style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2053mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2054minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2055style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2056mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2057minor-latin'>Yes</span></b></span> button to proceed.</p>
2058
2059<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2060text-indent:-.25in;mso-list:l3 level1 lfo6'><![if !supportLists]><span
2061style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
2062style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
2063this data file does not define an instrument parameter file, a file dialog will
2064appear for you to select the correct instrument parameter file. Select <b
2065style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2066mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2067minor-latin'>Bank 4.instprm</span></b>; you may have to change the file type in
2068the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
2069style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2070mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II <span
2071class=SpellE>instprm</span> file</span></b> to see it. At this point the <b
2072style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2073mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2074minor-latin'>GSAS-II data tree</span></b> window will have more entries </p>
2075
2076<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2077 id="Picture_x0020_10" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:342pt;
2078 height:5in;visibility:visible;mso-wrap-style:square'>
2079 <v:imagedata src="Magnetic-V_files/image018.png" o:title=""/>
2080</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=480
2081src="Magnetic-V_files/image092.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
2082
2083<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
2084d-spacing (1.15-9.0 Å) frame collected with a different set of chopper
2085settings. Notice that there is now a peak (d=4.94 Å) which was beyond the range
2086of the other frame. Go to Limits for this data set and set the upper limit to <b
2087style='mso-bidi-font-weight:normal'>125000</b>; leave the lower limit as it is.</p>
2088
2089<h3>Step 2. Read in the chemical structure for Mn<sub>3</sub>O<sub>4</sub> at
209060K</h3>
2091
2092<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
2093text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
2094style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2095style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
2096the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2097mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2098minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
2099menu item to read the phase information for Mn<sub>3</sub>O<sub>4</sub> into
2100the current GSAS-II project. The file you want is the one from the 1<sup>st</sup>
2101part of this tutorial and should be in your current directory. This read option
2102is set to read from other GSAS-II project files. Other submenu items can read
2103phase information in other formats.<span style='mso-spacerun:yes'>  </span></p>
2104
2105<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
2106text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
2107style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2108style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2109the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2110mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2111minor-latin'>Mn3O4 60K.gpx</span></b><span style='font-family:"Calibri",sans-serif;
2112mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2113minor-latin'> data</span> file in the first dialog and press <b
2114style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2115mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2116minor-latin'>Open</span></b>. There will be a Dialog box asking <span
2117class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2118"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2119minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
2120style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2121mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2122minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
2123style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2124mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2125minor-latin'>Yes</span></b></span> button to proceed. You will get the
2126opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
2127normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2128minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2129to continue.</p>
2130
2131<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
2132window; this connects the phase to the data so it can be used in subsequent calculations.<span
2133style='mso-no-proof:yes'> </span>Select the histograms (or press <b
2134style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2136minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
2137style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2138mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2139The General tab for the phase is shown next<br>
2140<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11"
2141 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:342.75pt;height:183pt;
2142 visibility:visible;mso-wrap-style:square'>
2143 <v:imagedata src="Magnetic-V_files/image020.png" o:title=""/>
2144</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=244
2145src="Magnetic-V_files/image093.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
2146
2147<h3>Step 3. Check powder pattern indexing</h3>
2148
2149<p class=MsoNormal>Here the objective is to determine how the reflection
2150positions generated from the chemical (“nuclear”) crystal structure lattice
2151match up with the peaks observed for this magnetic phase. </p>
2152
2153<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
2154text-indent:-.25in;mso-list:l1 level1 lfo10'><![if !supportLists]><span
2155style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2156style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
2157<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2159minor-latin'>Unit Cells List</span></b> from the tree entries under the 2<sup>nd</sup>
2160histogram (<b style='mso-bidi-font-weight:normal'><span style='font-family:
2161"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2162minor-latin;mso-bidi-theme-font:minor-latin'>PWDR PG3_20255-4_10k.xye</span></b>
2163&amp; has the largest d-spacing peaks); the Indexing controls will be shown<br>
2164<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15"
2165 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:340.5pt;height:116.25pt;
2166 visibility:visible;mso-wrap-style:square'>
2167 <v:imagedata src="Magnetic-V_files/image022.png" o:title=""/>
2168</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=155
2169src="Magnetic-V_files/image094.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
2170style='mso-spacerun:yes'> </span><br>
2171This can be use lattice parameters &amp; space groups to generate expected
2172reflection positions to check against the peaks in the powder pattern. </p>
2173
2174<p class=MsoNormal style='margin-left:.25in'>One could then enter <span
2175class=SpellE>Bravais</span> lattice, choose space group &amp; enter lattice
2176parameters by hand, but the easy way is to use the chemical lattice directly.
2177Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2178mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2179minor-latin'>Cell Index/Refine/Load Cell</span></b> from the menu; a Phase
2180selection box will appear with only one choice (<b style='mso-bidi-font-weight:
2181normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2182minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>).
2183This was taken from the Phases present in this project; there could be more
2184than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
2185normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2186minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
2187menu item allows you to get lattice information from any one of the other phase
2188containing files known to GSAS-II.<br>
2189Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2190mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2191minor-latin'>OK</span></b> and the Indexing controls will be change<br>
2192<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
2193 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:339.75pt;height:115.5pt;
2194 visibility:visible;mso-wrap-style:square'>
2195 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/>
2196</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
2197src="Magnetic-V_files/image095.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
2198showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
2199from the <span class=SpellE>gpx</span> file and the powder pattern will change
2200showing the lines for I 41/<span class=SpellE>amd</span> and the Mn<sub>3</sub>O<sub>4</sub>
2201lattice parameters. Change the space group to <b style='mso-bidi-font-weight:
2202normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2203minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>I
22044/m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the
2205plot will change showing the new lines.<br>
2206<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
2207 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt;
2208 visibility:visible;mso-wrap-style:square'>
2209 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/>
2210</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
2211src="Magnetic-V_files/image096.gif" v:shapes="Picture_x0020_14"><![endif]></span><br>
2212Notice that some lines are not indexed; perhaps we need to double one of the
2213axes to generate reflections for these. Add “<b style='mso-bidi-font-weight:
2214normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2215minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>*2</span></b>”
2216at the end of the a-axis; this will index some lines but remove it from others.
2217Try doing the same for the c-axis; doesn’t appear to help either. Bring both
2218back to the original values (add “<b style='mso-bidi-font-weight:normal'><span
2219style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2220mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>/2</span></b>”
2221as needed to each, or else just do <b style='mso-bidi-font-weight:normal'><span
2222style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2223mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load unit
2224cell</span></b> again). Recall that the chemical unit cell is I-centered; maybe
2225the centering is lost in forming the magnetic space group. Set the <span
2226class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2227"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2228minor-latin;mso-bidi-theme-font:minor-latin'>Bravais</span></b></span><b
2229style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2230mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2231minor-latin'> lattice</span></b> to <b style='mso-bidi-font-weight:normal'><span
2232style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2233mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P4/mmm</span></b>
2234and the space group to match. Then try doubling the a-axis; that indexes every
2235line. So we need two parts to the propagation vector; one to double a (or b)
2236and one to remove the centering. This makes sense considering the report that
2237there are two low temperature phase transitions for this material. They would
2238be (1/2<span class=GramE>,0,0</span>) or (0,1/2,0) and (0,0,0). I’m going to
2239pick (0<span class=GramE>,1</span>/2,0) for the 1<sup>st</sup> one as that will
2240match what was originally used.</p>
2241
2242<h2>Step 4. Run k-SUBGROUPSMAG</h2>
2243
2244<p class=MsoNormal>In this next step, you will be accessing the Bilbao
2245crystallographic server so you must be connected to the internet. In the Cell
2246Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
2247style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2248mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
2249k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
2250
2251<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2252 id="Picture_x0020_55" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
2253 height:225.75pt;visibility:visible;mso-wrap-style:square'>
2254 <v:imagedata src="Magnetic-V_files/image028.png" o:title=""/>
2255</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
2256src="Magnetic-V_files/image097.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
2257
2258<p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight:
2259normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2260minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ky1=1/2</span></b>
2261and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2263minor-latin'>kx2 , ky2 &amp; kz2</span></b> to <b style='mso-bidi-font-weight:
2264normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2265minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0,
22660, 0</span></b> (NB: don’t leave any blank – not the same as zero;
2267k-SUBGROUPSMAG will fail if you do). Select <span class=SpellE><b
2268style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2269mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2270minor-latin'>Mn</span></b></span> for the <b style='mso-bidi-font-weight:normal'><span
2271style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2272mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>mag atoms
2273test</span></b> and check the last box so we see solutions with all magnetic <span
2274class=SpellE>Mn</span> atoms marked as “Keep”. Press <b style='mso-bidi-font-weight:
2275normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2276minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>;
2277a popup dialog will appear reminding you how to cite the Bilbao routine in any
2278paper you write using this facility.</p>
2279
2280<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2281 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
2282 height:123.75pt;visibility:visible;mso-wrap-style:square'>
2283 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
2284</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
2285src="Magnetic-V_files/image098.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
2286
2287<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2288style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2289mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
2290the nag note will also appear on the console and after a pause, the console
2291will show “request OK” indicating that the Bilbao site has responded with some
2292results. GSAS-II will next display a File Dialog asking for a project name to
2293save this project; change the directory to a useful place for your work on this
2294tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
2295normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2296minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
229710K.<o:p></o:p></span></b></p>
2298
2299<p class=MsoNormal>The GSAS-II data window will display the 184(!) results from
2300k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
2301this file is located in the same location as the powder data and <span
2302class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
2303normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2304minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
2305Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
2306normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2307minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
230810K.gpx</span></b>”, then do <b style='mso-bidi-font-weight:normal'><span
2309style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2310mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save as</span></b>
2311to save it immediately in your working directory.). The Unit Cells List window
2312will show the results<br>
2313<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
2314 o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;height:293.25pt;
2315 visibility:visible;mso-wrap-style:square'>
2316 <v:imagedata src="Magnetic-V_files/image032.png" o:title=""/>
2317</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
2318src="Magnetic-V_files/image099.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
2319
2320<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
2321unique positions is 4. Let’s change the filters to <span class=GramE>Keep</span>
2322only those. Double click the Keep column heading; a popup will appear</p>
2323
2324<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2325 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:188.25pt;
2326 height:126pt;visibility:visible;mso-wrap-style:square'>
2327 <v:imagedata src="Magnetic-V_files/image034.png" o:title=""/>
2328</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
2329src="Magnetic-V_files/image100.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
2330
2331<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
2332style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2333mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>max unique</span></b>
2334to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2335mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2336minor-latin'>4</span></b>, the <b style='mso-bidi-font-weight:normal'><span
2337style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2338mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag
2339atoms</span></b> to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2340style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>,
2342the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2343mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2344minor-latin'>all have moment</span></b> box and press <b style='mso-bidi-font-weight:
2345normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2346minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2347That cleared away a lot of solutions</p>
2348
2349<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2350 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
2351 height:292.5pt;visibility:visible;mso-wrap-style:square'>
2352 <v:imagedata src="Magnetic-V_files/image036.png" o:title=""/>
2353</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390
2354src="Magnetic-V_files/image101.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
2355
2356<p class=MsoNormal>In fact there are only 4 left from the initial 205 possible
2357space groups; we’ll have to look at each in turn. If you do <span class=GramE><b
2358style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2359mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2360minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections
2361within our TOF frames that systematically change so we can discriminate between
2362them. If you then click on the number in the <span class=SpellE><b
2363style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2364mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2365minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight:
2366normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2367minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
2368in each case), GSAS-II will show the unique magnetic atom positions and their
2369magnetic moment components. For #2 (<span class=SpellE>Pbn’a</span>’) we see</p>
2370
2371<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2372 id="Picture_x0020_23" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:265.5pt;
2373 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2374 <v:imagedata src="Magnetic-V_files/image038.png" o:title=""/>
2375</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2376src="Magnetic-V_files/image102.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
2377
2378<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2379style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2380mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2381&amp; try the next one (#3 <span class=SpellE>Pb’n’a</span>)</p>
2382
2383<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2384 id="Picture_x0020_24" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:269.25pt;
2385 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2386 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2387</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2388src="Magnetic-V_files/image103.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
2389
2390<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
2391style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2392mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2393&amp; try the next (#4 <span class=SpellE>Pb’na</span>’)</p>
2394
2395<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2396 id="Picture_x0020_25" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:269.25pt;
2397 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2398 <v:imagedata src="Magnetic-V_files/image040.png" o:title=""/>
2399</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2400src="Magnetic-V_files/image103.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
2401
2402<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
2403style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2404mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2405and finally the last one (#8 <span class=SpellE>Pbna</span>)</p>
2406
2407<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2408 id="Picture_x0020_26" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:265.5pt;
2409 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2410 <v:imagedata src="Magnetic-V_files/image042.png" o:title=""/>
2411</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2412src="Magnetic-V_files/image104.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
2413
2414<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
2415class=SpellE>My</span>, <span class=SpellE>Mz</span> component on one atom and
2416the other two (#3 &amp; #4) with no <span class=SpellE>Mx</span> component on
2417one atom; the other atoms are in general positions and have all three
2418components allowed. One other point for consideration is that the <span
2419class=SpellE>Mn</span> oxidation states are in the + 2 to +4 range so the high
2420spin magnetic moments could be large (4-5<span style='font-family:Symbol'>m</span><sub>B</sub>).
2421We will still have to try each in turn. Before we start we should go to the <b
2422style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2424minor-latin'>Mn3O4</span></b> phase, clear the <b style='mso-bidi-font-weight:
2425normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2426minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Unit
2427cell refine</span></b> flag and then select <b style='mso-bidi-font-weight:
2428normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2429minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2430and clear the refine flags there; this will avoid problems for our first
2431refinements. <b style='mso-bidi-font-weight:normal'><span style='font-family:
2432"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2433minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b> the project.</p>
2434
2435<h2>Step 5. Trial magnetic structures for Mn<sub>3</sub>O<sub>4<o:p></o:p></sub></h2>
2436
2437<h3><span class=SpellE>Intoduction</span></h3>
2438
2439<p class=MsoNormal>In this section we will be doing the same thing using each
2440of the 4 possible magnetic solutions with the minimum number (4) of magnetic
2441atoms. For each one we have opened the initial one phase project containing the
2442k-SUBGROUPSMAG table of possible magnetic space groups. We then select one,
2443assign values to the magnetic components and then do sufficient refinements to
2444be able to compare them.</p>
2445
2446<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
2447style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
2448style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2449<span class=SpellE>Pbn’a</span>’ (#2)</h3>
2450
2451<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2452style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2453mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2454is opened in your GSAS-II. Select the <b style='mso-bidi-font-weight:normal'><span
2455style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2456mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>
2457phase and do <b style='mso-bidi-font-weight:normal'><span style='font-family:
2458"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2459minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select magnetic/subgroup
2460phase</span></b>; a popup selection will appear</p>
2461
2462<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2463 id="Picture_x0020_40" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:187.5pt;
2464 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2465 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2466</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2467src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
2468
2469<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2470style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2471mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1<sup>st</sup></span></b>
2472one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
2473"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2474minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup will
2475appear</p>
2476
2477<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2478 id="Picture_x0020_27" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:265.5pt;
2479 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2480 <v:imagedata src="Magnetic-V_files/image046.png" o:title=""/>
2481</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2482src="Magnetic-V_files/image106.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
2483
2484<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2485style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2486mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2487a new project will be created <b style='mso-bidi-font-weight:normal'><span
2488style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2489mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 mag_2.gpx</span></b>
2490and you will be at the General tab for the new magnetic phase</p>
2491
2492<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2493 id="Picture_x0020_28" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:359.25pt;
2494 height:201pt;visibility:visible;mso-wrap-style:square'>
2495 <v:imagedata src="Magnetic-V_files/image048.png" o:title=""/>
2496</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
2497src="Magnetic-V_files/image107.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
2498
2499<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2500style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2501mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2502and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2503mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2504minor-latin'>2.0</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2505normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2506minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2507style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2508mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2509minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2510atoms; it should look like</p>
2511
2512<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2513 id="Picture_x0020_29" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2514 height:111pt;visibility:visible;mso-wrap-style:square'>
2515 <v:imagedata src="Magnetic-V_files/image050.png" o:title=""/>
2516</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
2517src="Magnetic-V_files/image108.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
2518
2519<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2520style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2521mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2522for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
252327.6%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2524style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2525mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2526minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2527style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2528mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
25292-3 times to convergence (<span class=SpellE>wR</span>=20.6%).</p>
2530
2531<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2532style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2533mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2534tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2535style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2536mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2537cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2538style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2539mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2540until convergence (my <span class=SpellE>wR</span>=16.4% after several
2541refinements).</p>
2542
2543<p class=MsoNormal><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'>Save</span></b>
2546the project; we may look at it later for more refinement.</p>
2547
2548<p class=MsoListParagraph style='mso-margin-top-alt:auto;mso-margin-bottom-alt:
2549auto;mso-add-space:auto;text-indent:-.25in;mso-outline-level:3;mso-list:l6 level1 lfo14;
2550display:none'><![if !supportLists]><b><span style='font-size:13.5pt;mso-fareast-font-family:
2551"Times New Roman";display:none;mso-hide:all'><span style='mso-list:Ignore'>1.<span
2552style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span></b><![endif]><b><span
2553style='font-size:13.5pt;display:none;mso-hide:all'><o:p>&nbsp;</o:p></span></b></p>
2554
2555<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2556style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
2557style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2558<span class=SpellE>Pb’n’a</span> (#3)</h3>
2559
2560<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2561style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2562mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2563is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2564style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2565mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2566minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2567style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2568mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2569magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2570
2571<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2572 id="Picture_x0020_41" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:187.5pt;
2573 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2574 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2575</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2576src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
2577
2578<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
2579style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2580mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2581minor-latin'>2<sup>nd</sup></span></b> and press <b style='mso-bidi-font-weight:
2582normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2583minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2584A new popup will appear</p>
2585
2586<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2587 id="Picture_x0020_42" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:269.25pt;
2588 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2589 <v:imagedata src="Magnetic-V_files/image052.png" o:title=""/>
2590</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2591src="Magnetic-V_files/image109.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
2592
2593<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2594style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2595mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2596a new project will be created <b style='mso-bidi-font-weight:normal'><span
2597style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2598mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2599mag_3.gpx</span></b> and you will be at the General tab for the new magnetic
2600phase</p>
2601
2602<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2603 id="Picture_x0020_43" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:366.75pt;
2604 height:207pt;visibility:visible;mso-wrap-style:square'>
2605 <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/>
2606</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
2607src="Magnetic-V_files/image110.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
2608
2609<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2610style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2611mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2612and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2613mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2614minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2615normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2616minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2617style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2618mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2619minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2620atoms; it should look like</p>
2621
2622<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2623 id="Picture_x0020_44" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:365.25pt;
2624 height:91.5pt;visibility:visible;mso-wrap-style:square'>
2625 <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/>
2626</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
2627src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
2628
2629<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2630style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2631mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2632for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
263325.1%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2634style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2636minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2637style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2638mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
26392-3 times to convergence (<span class=SpellE>wR</span>=20.9%).</p>
2640
2641<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2642style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2643mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2644tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2645style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2646mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2647cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2648style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2649mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2650until convergence (my <span class=SpellE>wR</span>=16.9% after several
2651refinements).</p>
2652
2653<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2654style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2655mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2656the project; we may look at it later for more refinement.</p>
2657
2658<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2659style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
2660style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2661<span class=SpellE>Pb’na</span>’ (#4)</h3>
2662
2663<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2664style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2665mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2666is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2667style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2668mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2669minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2670style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2671mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2672magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2673
2674<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2675 id="Picture_x0020_46" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:187.5pt;
2676 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2677 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2678</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2679src="Magnetic-V_files/image105.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
2680
2681<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
2682style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2683mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2684minor-latin'>3rd</span></b> and press <b style='mso-bidi-font-weight:normal'><span
2685style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2686mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2687A new popup will appear</p>
2688
2689<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2690 id="Picture_x0020_51" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:269.25pt;
2691 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2692 <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/>
2693</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
2694src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
2695
2696<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2697style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2698mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2699a new project will be created <b style='mso-bidi-font-weight:normal'><span
2700style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2701mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2702mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2703phase</p>
2704
2705<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2706 id="Picture_x0020_52" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:358.5pt;
2707 height:206.25pt;visibility:visible;mso-wrap-style:square'>
2708 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
2709</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
2710src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
2711
2712<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2713style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2714mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2715and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2716mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2717minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2718normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2719minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2720style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2721mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2722minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2723atoms; it should look like</p>
2724
2725<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2726 id="Picture_x0020_53" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:355.5pt;
2727 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2728 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
2729</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
2730src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
2731
2732<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2733style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2734mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2735for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
273625.9%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2737style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2738mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2739minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2740style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2741mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
27422-3 times to convergence (<span class=SpellE>wR</span>=19.9%).</p>
2743
2744<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2745style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2746mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2747tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2748style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2749mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2750cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2753until convergence (my <span class=SpellE>wR</span>=15.8% after several
2754refinements).</p>
2755
2756<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
2757style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2758mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2759the project; we may look at it later for more refinement.</p>
2760
2761<h3 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
2762style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
2763style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Try
2764<span class=SpellE>Pbna</span> (#8)</h3>
2765
2766<p class=MsoNormal>To begin, be sure <b style='mso-bidi-font-weight:normal'><span
2767style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2768mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4 10K.gpx</span></b>
2769is opened in your GSAS-II; we are going to repeat the above steps. Select the <b
2770style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2771mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2772minor-latin'>Mn3O4</span></b> phase and do <b style='mso-bidi-font-weight:normal'><span
2773style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2774mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2775magnetic/subgroup phase</span></b>; a popup selection will appear</p>
2776
2777<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2778 id="Picture_x0020_59" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:187.5pt;
2779 height:155.25pt;visibility:visible;mso-wrap-style:square'>
2780 <v:imagedata src="Magnetic-V_files/image044.png" o:title=""/>
2781</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
2782src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
2783
2784<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
2785style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2786mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2787minor-latin'>last</span></b> one (#8) and press <b style='mso-bidi-font-weight:
2788normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2789minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
2790A new popup will appear</p>
2791
2792<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2793 id="Picture_x0020_64" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:265.5pt;
2794 height:139.5pt;visibility:visible;mso-wrap-style:square'>
2795 <v:imagedata src="Magnetic-V_files/image065.png" o:title=""/>
2796</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
2797src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
2798
2799<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2801mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>;
2802a new project will be created <b style='mso-bidi-font-weight:normal'><span
2803style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2804mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4
2805mag_4.gpx</span></b> and you will be at the General tab for the new magnetic
2806phase</p>
2807
2808<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2809 id="Picture_x0020_65" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:359.25pt;
2810 height:203.25pt;visibility:visible;mso-wrap-style:square'>
2811 <v:imagedata src="Magnetic-V_files/image067.png" o:title=""/>
2812</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
2813src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
2814
2815<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
2816style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2817mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2818and enter <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2819mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2820minor-latin'>2</span></b> for every <span class=SpellE><b style='mso-bidi-font-weight:
2821normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2822minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2823style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2824mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2825minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
2826atoms; it should look like</p>
2827
2828<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2829 id="Picture_x0020_67" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:356.25pt;
2830 height:90pt;visibility:visible;mso-wrap-style:square'>
2831 <v:imagedata src="Magnetic-V_files/image069.png" o:title=""/>
2832</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
2833src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
2834
2835<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2836style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2837mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2838for Scale &amp; Background for 2 data sets (<span class=SpellE>wR</span> =
283928.8%). Set refine for all <span class=SpellE>Mn</span> atoms to <b
2840style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2841mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2842minor-latin'>M</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2843style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2844mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
28452-3 times to convergence (<span class=SpellE>wR</span>=22.7%).</p>
2846
2847<p class=MsoNormal>Next select the <b style='mso-bidi-font-weight:normal'><span
2848style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2849mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2850tab for each phase and check the <b style='mso-bidi-font-weight:normal'><span
2851style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2852mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine unit
2853cell</span></b> box for each. Now do <b style='mso-bidi-font-weight:normal'><span
2854style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2855mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2856until convergence (my <span class=SpellE>wR</span>=19.4% after several
2857refinements).</p>
2858
2859<p class=MsoNormal>Save the project; we may look at it later for more
2860refinement.</p>
2861
2862<h3>Review results and complete refinement</h3>
2863
2864<p class=MsoNormal>Comparing the final <span class=SpellE>wR</span> values for
2865the 4 structures gives the following order: 1) <span class=SpellE>Pb’na</span>’
2866(#4) <span class=SpellE>wR</span>=15.8%, 2) <span class=SpellE>Pbn’a</span>’
2867(#2) <span class=SpellE>wR</span>= 16.4%, 3) <span class=SpellE>Pb’n’a</span>
2868(#3) <span class=SpellE>wR</span>=16.9% and 4) <span class=SpellE>Pbna</span>
2869(#8) <span class=SpellE>wR</span>=19.4%. Clearly, #8 is poorest and #4 is best
2870in terms of residuals. The pattern for the higher d-spacing frame shows the fit</p>
2871
2872<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2873 id="Picture_x0020_68" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:5in;
2874 height:319.5pt;visibility:visible;mso-wrap-style:square'>
2875 <v:imagedata src="Magnetic-V_files/image071.png" o:title=""/>
2876</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
2877src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
2878
2879<p class=MsoNormal>The principal problem seems to be peak positions; the
2880magnitudes seem ok which indicates that the magnetic structure is correct.</p>
2881
2882<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2883 id="Picture_x0020_69" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:5in;
2884 height:94.5pt;visibility:visible;mso-wrap-style:square'>
2885 <v:imagedata src="Magnetic-V_files/image073.png" o:title=""/>
2886</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
2887src="Magnetic-V_files/image120.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
2888
2889<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
2890class=SpellE>Mx</span> could be zero for all atoms. Let’s try this; set all <span
2891class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2892"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2893minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2894style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2895mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2896minor-latin'> = 0</span></b>. Now we have to add holds on these in Constraints
2897to keep them at zero (and avoid possible least-squares singularities). Go to <b
2898style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2899mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2900minor-latin'>Constraints</span></b> and do <b style='mso-bidi-font-weight:normal'><span
2901style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2902mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2903class=GramE>./</span>Add hold</span></b>; a popup will appear</p>
2904
2905<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2906 id="Picture_x0020_70" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:7in;
2907 height:252.75pt;visibility:visible;mso-wrap-style:square'>
2908 <v:imagedata src="Magnetic-V_files/image075.png" o:title=""/>
2909</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
2910src="Magnetic-V_files/image121.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
2911
2912<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2913style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2914mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2915for the filter and select all that shows (it doesn’t matter that one is fixed
2916by symmetry). The Constraints list will show the holds at the bottom</p>
2917
2918<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2919 id="Picture_x0020_49" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:440.25pt;
2920 height:476.25pt;visibility:visible;mso-wrap-style:square'>
2921 <v:imagedata src="Magnetic-V_files/image077.png" o:title=""/>
2922</v:shape><![endif]--><![if !vml]><img border=0 width=587 height=635
2923src="Magnetic-V_files/image122.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
2924
2925<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2926style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2927mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2928until convergence (<span class=SpellE>wR</span>=15.8%); it is essentially
2929unchanged showing that <span class=SpellE>Mx</span>=0 is a valid assumption. In
2930addition it appears that <span class=SpellE>Mz</span>=0 for the 1<sup>st</sup> <span
2931class=SpellE>Mn</span> atom. Set <span class=SpellE><b style='mso-bidi-font-weight:
2932normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2933minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span><b
2934style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2936minor-latin'>=0</span></b> for it and add the appropriate hold for it to the
2937constraints list. Finally we can refine the remaining atom parameters; set <b
2938style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2939mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2940minor-latin'>U</span></b> for all atoms and <b style='mso-bidi-font-weight:
2941normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2942minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
2943for the O-atom in the chemical cell, and <b style='mso-bidi-font-weight:normal'><span
2944style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2945mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
2946for all <span class=SpellE>Mn</span> atoms in the magnetic cell. Whatever
2947constraints are needed to tie these together have already been entered in the
2948Constraints list. Do <b style='mso-bidi-font-weight:normal'><span
2949style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2950mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2951until convergence (<span class=SpellE>wR</span>=15.9%); the residual is
2952essentially unchanged. These parameters were already well determined from the
295360K data. We still see peak position errors especially for the magnetic peaks
2954at high d-spacing. This probably arises from a bit of magnetically induced
2955strain on the lattice. We can explore this by refining the <span class=SpellE>Dij</span>
2956coefficients for the magnetic phase. Go to the <b style='mso-bidi-font-weight:
2957normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2958minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
2959tab for the magnetic phase</p>
2960
2961<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2962 id="Picture_x0020_72" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:445.5pt;
2963 height:335.25pt;visibility:visible;mso-wrap-style:square'>
2964 <v:imagedata src="Magnetic-V_files/image079.png" o:title=""/>
2965</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
2966src="Magnetic-V_files/image123.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
2967<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
2968normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2969minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D11
2970D22</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2971style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2972mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>D33</span></b>
2973for both histograms. (<span class=GramE>do</span> not be tempted to do the same
2974for the chemical phase – that will result in a singular matrix error because of
2975the coupling with the lattice parameters). Do <b style='mso-bidi-font-weight:
2976normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2977minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2978until convergence; my <span class=SpellE>wR</span>=15.2% is significantly
2979better showing that magnetic strain is a possibility. Since D11 &amp; D33 are
2980&lt; than D22, they could be reset to zero &amp; not refined. In that case <span
2981class=SpellE>wR</span>=15.2% again indicating that all the magnetic strain is
2982along the b-axis (the one that was doubled). This analysis is not strictly
2983correct because it does not allow the chemical cell to show the magnetic
2984strain. To do this one has to describe the chemical structure in the doubled
2985magnetic cell with the space group <span class=SpellE>Pbna</span> (probably
2986doubling or more the number of atom positions and having a very unstable
2987refinement to deal with). Next we examine our result.</p>
2988
2989<p class=MsoNormal>Go to the <b style='mso-bidi-font-weight:normal'><span
2990style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2991mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b>
2992tab for the magnetic phase. Then select all the atoms and do <span class=GramE><b
2993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2995minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
2996style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2997mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
2998unit cell</span></b>. The structure will be redrawn showing the complex
2999magnetic structure.</p>
3000
3001<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
3002 id="Picture_x0020_73" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:361.5pt;
3003 height:321pt;visibility:visible;mso-wrap-style:square'>
3004 <v:imagedata src="Magnetic-V_files/image081.png" o:title=""/>
3005</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
3006src="Magnetic-V_files/image124.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
3007
3008<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
3009atoms as orange to distinguish them from the octahedral ones; you can do that
3010by selecting <b style='mso-bidi-font-weight:normal'><span style='font-family:
3011"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
3012minor-latin;mso-bidi-theme-font:minor-latin'>Mn1_0</span></b> from the <b
3013style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
3014mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
3015minor-latin'>Name</span></b> column (double click the heading and select from
3016the popup). Then do <b style='mso-bidi-font-weight:normal'><span
3017style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
3018mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
3019Figure/Atom color</span></b>; select the color from the palette. The
3020tetrahedral ones are ordered aligned <span class=SpellE>ferromagnetically</span>
3021along the doubled b-axis while the rest are in two intersecting ferromagnetic
3022layers to give an overall antiferromagnetic structure. This arrangement is
3023essentially that of Jensen &amp; Nielsen but with a properly selected magnetic
3024space group, <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
3025class=SpellE>amd</span>, and associated set of unique magnetic <span
3026class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
3027project if you wish.</p>
3028
3029</div>
3030
3031</body>
3032
3033</html>
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