source: Tutorials/Magnetic-II/Magnetic-II.htm @ 3630

Last change on this file since 3630 was 3630, checked in by vondreele, 3 years ago

a bit more text at end

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413  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/>
414  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/>
415  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/>
416  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/>
417  <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/>
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425  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/>
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427  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/>
428  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/>
429  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/>
430  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/>
431  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/>
432  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/>
433  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/>
434  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/>
435  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/>
436  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/>
437  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/>
438  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/>
439  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/>
440  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/>
441  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/>
442  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/>
443  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/>
444  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/>
445  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/>
446  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/>
447  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/>
448  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/>
449  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/>
450  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/>
451  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/>
452  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/>
453  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/>
454  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/>
455  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/>
456  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/>
457  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/>
458  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/>
459  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/>
460  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/>
461  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/>
462  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/>
463  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/>
464  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/>
465  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/>
466  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/>
467  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/>
468  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/>
469  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/>
470  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/>
471  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/>
472  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/>
473  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/>
474  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/>
475  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/>
476  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/>
477  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/>
478  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/>
479  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/>
480  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/>
481  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/>
482  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/>
483  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/>
484  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/>
485  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/>
486  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/>
487  <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/>
488  <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/>
489  <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/>
490  <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/>
491  <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/>
492  <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/>
493  <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/>
494  <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/>
495  <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/>
496  <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/>
497  <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/>
498  <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/>
499  <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/>
500  <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/>
501  <w:LsdException Locked="false" Priority="19" QFormat="true"
502   Name="Subtle Emphasis"/>
503  <w:LsdException Locked="false" Priority="21" QFormat="true"
504   Name="Intense Emphasis"/>
505  <w:LsdException Locked="false" Priority="31" QFormat="true"
506   Name="Subtle Reference"/>
507  <w:LsdException Locked="false" Priority="32" QFormat="true"
508   Name="Intense Reference"/>
509  <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/>
510  <w:LsdException Locked="false" Priority="37" SemiHidden="true"
511   UnhideWhenUsed="true" Name="Bibliography"/>
512  <w:LsdException Locked="false" Priority="39" SemiHidden="true"
513   UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/>
514  <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/>
515  <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/>
516  <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/>
517  <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/>
518  <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/>
519  <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/>
520  <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/>
521  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/>
522  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/>
523  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/>
524  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/>
525  <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/>
526  <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/>
527  <w:LsdException Locked="false" Priority="46"
528   Name="Grid Table 1 Light Accent 1"/>
529  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/>
530  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/>
531  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/>
532  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/>
533  <w:LsdException Locked="false" Priority="51"
534   Name="Grid Table 6 Colorful Accent 1"/>
535  <w:LsdException Locked="false" Priority="52"
536   Name="Grid Table 7 Colorful Accent 1"/>
537  <w:LsdException Locked="false" Priority="46"
538   Name="Grid Table 1 Light Accent 2"/>
539  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/>
540  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/>
541  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/>
542  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/>
543  <w:LsdException Locked="false" Priority="51"
544   Name="Grid Table 6 Colorful Accent 2"/>
545  <w:LsdException Locked="false" Priority="52"
546   Name="Grid Table 7 Colorful Accent 2"/>
547  <w:LsdException Locked="false" Priority="46"
548   Name="Grid Table 1 Light Accent 3"/>
549  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/>
550  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/>
551  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/>
552  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/>
553  <w:LsdException Locked="false" Priority="51"
554   Name="Grid Table 6 Colorful Accent 3"/>
555  <w:LsdException Locked="false" Priority="52"
556   Name="Grid Table 7 Colorful Accent 3"/>
557  <w:LsdException Locked="false" Priority="46"
558   Name="Grid Table 1 Light Accent 4"/>
559  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/>
560  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/>
561  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/>
562  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/>
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564   Name="Grid Table 6 Colorful Accent 4"/>
565  <w:LsdException Locked="false" Priority="52"
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567  <w:LsdException Locked="false" Priority="46"
568   Name="Grid Table 1 Light Accent 5"/>
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570  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/>
571  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/>
572  <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/>
573  <w:LsdException Locked="false" Priority="51"
574   Name="Grid Table 6 Colorful Accent 5"/>
575  <w:LsdException Locked="false" Priority="52"
576   Name="Grid Table 7 Colorful Accent 5"/>
577  <w:LsdException Locked="false" Priority="46"
578   Name="Grid Table 1 Light Accent 6"/>
579  <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/>
580  <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/>
581  <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/>
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583  <w:LsdException Locked="false" Priority="51"
584   Name="Grid Table 6 Colorful Accent 6"/>
585  <w:LsdException Locked="false" Priority="52"
586   Name="Grid Table 7 Colorful Accent 6"/>
587  <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/>
588  <w:LsdException Locked="false" Priority="47" Name="List Table 2"/>
589  <w:LsdException Locked="false" Priority="48" Name="List Table 3"/>
590  <w:LsdException Locked="false" Priority="49" Name="List Table 4"/>
591  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/>
592  <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/>
593  <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/>
594  <w:LsdException Locked="false" Priority="46"
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596  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/>
597  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/>
598  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/>
599  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/>
600  <w:LsdException Locked="false" Priority="51"
601   Name="List Table 6 Colorful Accent 1"/>
602  <w:LsdException Locked="false" Priority="52"
603   Name="List Table 7 Colorful Accent 1"/>
604  <w:LsdException Locked="false" Priority="46"
605   Name="List Table 1 Light Accent 2"/>
606  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/>
607  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/>
608  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/>
609  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/>
610  <w:LsdException Locked="false" Priority="51"
611   Name="List Table 6 Colorful Accent 2"/>
612  <w:LsdException Locked="false" Priority="52"
613   Name="List Table 7 Colorful Accent 2"/>
614  <w:LsdException Locked="false" Priority="46"
615   Name="List Table 1 Light Accent 3"/>
616  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/>
617  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/>
618  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/>
619  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/>
620  <w:LsdException Locked="false" Priority="51"
621   Name="List Table 6 Colorful Accent 3"/>
622  <w:LsdException Locked="false" Priority="52"
623   Name="List Table 7 Colorful Accent 3"/>
624  <w:LsdException Locked="false" Priority="46"
625   Name="List Table 1 Light Accent 4"/>
626  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/>
627  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/>
628  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/>
629  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/>
630  <w:LsdException Locked="false" Priority="51"
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632  <w:LsdException Locked="false" Priority="52"
633   Name="List Table 7 Colorful Accent 4"/>
634  <w:LsdException Locked="false" Priority="46"
635   Name="List Table 1 Light Accent 5"/>
636  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/>
637  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/>
638  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/>
639  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/>
640  <w:LsdException Locked="false" Priority="51"
641   Name="List Table 6 Colorful Accent 5"/>
642  <w:LsdException Locked="false" Priority="52"
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644  <w:LsdException Locked="false" Priority="46"
645   Name="List Table 1 Light Accent 6"/>
646  <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/>
647  <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/>
648  <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/>
649  <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/>
650  <w:LsdException Locked="false" Priority="51"
651   Name="List Table 6 Colorful Accent 6"/>
652  <w:LsdException Locked="false" Priority="52"
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783        text-underline:single;}
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785        {mso-style-noshow:yes;
786        mso-style-priority:99;
787        color:#954F72;
788        mso-themecolor:followedhyperlink;
789        text-decoration:underline;
790        text-underline:single;}
791p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph
792        {mso-style-priority:34;
793        mso-style-unhide:no;
794        mso-style-qformat:yes;
795        margin-top:0in;
796        margin-right:0in;
797        margin-bottom:0in;
798        margin-left:.5in;
799        margin-bottom:.0001pt;
800        mso-add-space:auto;
801        mso-pagination:widow-orphan;
802        font-size:12.0pt;
803        font-family:"Times New Roman",serif;
804        mso-fareast-font-family:"Times New Roman";
805        mso-fareast-theme-font:minor-fareast;}
806p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst
807        {mso-style-priority:34;
808        mso-style-unhide:no;
809        mso-style-qformat:yes;
810        mso-style-type:export-only;
811        margin-top:0in;
812        margin-right:0in;
813        margin-bottom:0in;
814        margin-left:.5in;
815        margin-bottom:.0001pt;
816        mso-add-space:auto;
817        mso-pagination:widow-orphan;
818        font-size:12.0pt;
819        font-family:"Times New Roman",serif;
820        mso-fareast-font-family:"Times New Roman";
821        mso-fareast-theme-font:minor-fareast;}
822p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle
823        {mso-style-priority:34;
824        mso-style-unhide:no;
825        mso-style-qformat:yes;
826        mso-style-type:export-only;
827        margin-top:0in;
828        margin-right:0in;
829        margin-bottom:0in;
830        margin-left:.5in;
831        margin-bottom:.0001pt;
832        mso-add-space:auto;
833        mso-pagination:widow-orphan;
834        font-size:12.0pt;
835        font-family:"Times New Roman",serif;
836        mso-fareast-font-family:"Times New Roman";
837        mso-fareast-theme-font:minor-fareast;}
838p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast
839        {mso-style-priority:34;
840        mso-style-unhide:no;
841        mso-style-qformat:yes;
842        mso-style-type:export-only;
843        margin-top:0in;
844        margin-right:0in;
845        margin-bottom:0in;
846        margin-left:.5in;
847        margin-bottom:.0001pt;
848        mso-add-space:auto;
849        mso-pagination:widow-orphan;
850        font-size:12.0pt;
851        font-family:"Times New Roman",serif;
852        mso-fareast-font-family:"Times New Roman";
853        mso-fareast-theme-font:minor-fareast;}
854span.Heading1Char
855        {mso-style-name:"Heading 1 Char";
856        mso-style-priority:9;
857        mso-style-unhide:no;
858        mso-style-locked:yes;
859        mso-style-link:"Heading 1";
860        mso-ansi-font-size:24.0pt;
861        mso-bidi-font-size:24.0pt;
862        font-family:"Times New Roman",serif;
863        mso-ascii-font-family:"Times New Roman";
864        mso-fareast-font-family:"Times New Roman";
865        mso-fareast-theme-font:minor-fareast;
866        mso-hansi-font-family:"Times New Roman";
867        mso-bidi-font-family:"Times New Roman";
868        mso-font-kerning:18.0pt;
869        font-weight:bold;}
870span.Heading2Char
871        {mso-style-name:"Heading 2 Char";
872        mso-style-noshow:yes;
873        mso-style-priority:9;
874        mso-style-unhide:no;
875        mso-style-locked:yes;
876        mso-style-link:"Heading 2";
877        mso-ansi-font-size:18.0pt;
878        mso-bidi-font-size:18.0pt;
879        font-family:"Times New Roman",serif;
880        mso-ascii-font-family:"Times New Roman";
881        mso-fareast-font-family:"Times New Roman";
882        mso-fareast-theme-font:minor-fareast;
883        mso-hansi-font-family:"Times New Roman";
884        mso-bidi-font-family:"Times New Roman";
885        font-weight:bold;}
886span.Heading3Char
887        {mso-style-name:"Heading 3 Char";
888        mso-style-noshow:yes;
889        mso-style-priority:9;
890        mso-style-unhide:no;
891        mso-style-locked:yes;
892        mso-style-link:"Heading 3";
893        mso-ansi-font-size:12.0pt;
894        mso-bidi-font-size:12.0pt;
895        font-family:"Calibri Light",sans-serif;
896        mso-ascii-font-family:"Calibri Light";
897        mso-ascii-theme-font:major-latin;
898        mso-fareast-font-family:"Times New Roman";
899        mso-fareast-theme-font:major-fareast;
900        mso-hansi-font-family:"Calibri Light";
901        mso-hansi-theme-font:major-latin;
902        mso-bidi-font-family:"Times New Roman";
903        mso-bidi-theme-font:major-bidi;
904        color:#1F4D78;
905        mso-themecolor:accent1;
906        mso-themeshade:127;}
907span.Heading5Char
908        {mso-style-name:"Heading 5 Char";
909        mso-style-noshow:yes;
910        mso-style-priority:9;
911        mso-style-unhide:no;
912        mso-style-locked:yes;
913        mso-style-link:"Heading 5";
914        mso-ansi-font-size:12.0pt;
915        mso-bidi-font-size:12.0pt;
916        font-family:"Calibri Light",sans-serif;
917        mso-ascii-font-family:"Calibri Light";
918        mso-ascii-theme-font:major-latin;
919        mso-fareast-font-family:"Times New Roman";
920        mso-fareast-theme-font:major-fareast;
921        mso-hansi-font-family:"Calibri Light";
922        mso-hansi-theme-font:major-latin;
923        mso-bidi-font-family:"Times New Roman";
924        mso-bidi-theme-font:major-bidi;
925        color:#2E74B5;
926        mso-themecolor:accent1;
927        mso-themeshade:191;}
928p.msonormal0, li.msonormal0, div.msonormal0
929        {mso-style-name:msonormal;
930        mso-style-unhide:no;
931        mso-margin-top-alt:auto;
932        margin-right:0in;
933        mso-margin-bottom-alt:auto;
934        margin-left:0in;
935        mso-pagination:widow-orphan;
936        font-size:12.0pt;
937        font-family:"Times New Roman",serif;
938        mso-fareast-font-family:"Times New Roman";
939        mso-fareast-theme-font:minor-fareast;}
940span.SpellE
941        {mso-style-name:"";
942        mso-spl-e:yes;}
943span.GramE
944        {mso-style-name:"";
945        mso-gram-e:yes;}
946.MsoChpDefault
947        {mso-style-type:export-only;
948        mso-default-props:yes;
949        font-size:10.0pt;
950        mso-ansi-font-size:10.0pt;
951        mso-bidi-font-size:10.0pt;
952        font-family:"Calibri",sans-serif;
953        mso-ascii-font-family:Calibri;
954        mso-ascii-theme-font:minor-latin;
955        mso-fareast-font-family:Calibri;
956        mso-fareast-theme-font:minor-latin;
957        mso-hansi-font-family:Calibri;
958        mso-hansi-theme-font:minor-latin;
959        mso-bidi-font-family:"Times New Roman";
960        mso-bidi-theme-font:minor-bidi;}
961@page WordSection1
962        {size:8.5in 11.0in;
963        margin:1.0in 1.0in 1.0in 1.0in;
964        mso-header-margin:.5in;
965        mso-footer-margin:.5in;
966        mso-paper-source:0;}
967div.WordSection1
968        {page:WordSection1;}
969 /* List Definitions */
970 @list l0
971        {mso-list-id:202911215;
972        mso-list-type:hybrid;
973        mso-list-template-ids:-373133466 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
974@list l0:level1
975        {mso-level-tab-stop:none;
976        mso-level-number-position:left;
977        text-indent:-.25in;}
978@list l0:level2
979        {mso-level-number-format:alpha-lower;
980        mso-level-tab-stop:none;
981        mso-level-number-position:left;
982        text-indent:-.25in;}
983@list l0:level3
984        {mso-level-number-format:roman-lower;
985        mso-level-tab-stop:none;
986        mso-level-number-position:right;
987        text-indent:-9.0pt;}
988@list l0:level4
989        {mso-level-tab-stop:none;
990        mso-level-number-position:left;
991        text-indent:-.25in;}
992@list l0:level5
993        {mso-level-number-format:alpha-lower;
994        mso-level-tab-stop:none;
995        mso-level-number-position:left;
996        text-indent:-.25in;}
997@list l0:level6
998        {mso-level-number-format:roman-lower;
999        mso-level-tab-stop:none;
1000        mso-level-number-position:right;
1001        text-indent:-9.0pt;}
1002@list l0:level7
1003        {mso-level-tab-stop:none;
1004        mso-level-number-position:left;
1005        text-indent:-.25in;}
1006@list l0:level8
1007        {mso-level-number-format:alpha-lower;
1008        mso-level-tab-stop:none;
1009        mso-level-number-position:left;
1010        text-indent:-.25in;}
1011@list l0:level9
1012        {mso-level-number-format:roman-lower;
1013        mso-level-tab-stop:none;
1014        mso-level-number-position:right;
1015        text-indent:-9.0pt;}
1016@list l1
1017        {mso-list-id:479426291;
1018        mso-list-type:hybrid;
1019        mso-list-template-ids:-161832190 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1020@list l1:level1
1021        {mso-level-tab-stop:none;
1022        mso-level-number-position:left;
1023        text-indent:-.25in;}
1024@list l1:level2
1025        {mso-level-number-format:alpha-lower;
1026        mso-level-tab-stop:none;
1027        mso-level-number-position:left;
1028        text-indent:-.25in;}
1029@list l1:level3
1030        {mso-level-number-format:roman-lower;
1031        mso-level-tab-stop:none;
1032        mso-level-number-position:right;
1033        text-indent:-9.0pt;}
1034@list l1:level4
1035        {mso-level-tab-stop:none;
1036        mso-level-number-position:left;
1037        text-indent:-.25in;}
1038@list l1:level5
1039        {mso-level-number-format:alpha-lower;
1040        mso-level-tab-stop:none;
1041        mso-level-number-position:left;
1042        text-indent:-.25in;}
1043@list l1:level6
1044        {mso-level-number-format:roman-lower;
1045        mso-level-tab-stop:none;
1046        mso-level-number-position:right;
1047        text-indent:-9.0pt;}
1048@list l1:level7
1049        {mso-level-tab-stop:none;
1050        mso-level-number-position:left;
1051        text-indent:-.25in;}
1052@list l1:level8
1053        {mso-level-number-format:alpha-lower;
1054        mso-level-tab-stop:none;
1055        mso-level-number-position:left;
1056        text-indent:-.25in;}
1057@list l1:level9
1058        {mso-level-number-format:roman-lower;
1059        mso-level-tab-stop:none;
1060        mso-level-number-position:right;
1061        text-indent:-9.0pt;}
1062@list l2
1063        {mso-list-id:608973138;
1064        mso-list-type:hybrid;
1065        mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1066@list l2:level1
1067        {mso-level-tab-stop:none;
1068        mso-level-number-position:left;
1069        margin-left:.25in;
1070        text-indent:-.25in;}
1071@list l2:level2
1072        {mso-level-number-format:alpha-lower;
1073        mso-level-tab-stop:none;
1074        mso-level-number-position:left;
1075        margin-left:.75in;
1076        text-indent:-.25in;}
1077@list l2:level3
1078        {mso-level-number-format:roman-lower;
1079        mso-level-tab-stop:none;
1080        mso-level-number-position:right;
1081        margin-left:1.25in;
1082        text-indent:-9.0pt;}
1083@list l2:level4
1084        {mso-level-tab-stop:none;
1085        mso-level-number-position:left;
1086        margin-left:1.75in;
1087        text-indent:-.25in;}
1088@list l2:level5
1089        {mso-level-number-format:alpha-lower;
1090        mso-level-tab-stop:none;
1091        mso-level-number-position:left;
1092        margin-left:2.25in;
1093        text-indent:-.25in;}
1094@list l2:level6
1095        {mso-level-number-format:roman-lower;
1096        mso-level-tab-stop:none;
1097        mso-level-number-position:right;
1098        margin-left:2.75in;
1099        text-indent:-9.0pt;}
1100@list l2:level7
1101        {mso-level-tab-stop:none;
1102        mso-level-number-position:left;
1103        margin-left:3.25in;
1104        text-indent:-.25in;}
1105@list l2:level8
1106        {mso-level-number-format:alpha-lower;
1107        mso-level-tab-stop:none;
1108        mso-level-number-position:left;
1109        margin-left:3.75in;
1110        text-indent:-.25in;}
1111@list l2:level9
1112        {mso-level-number-format:roman-lower;
1113        mso-level-tab-stop:none;
1114        mso-level-number-position:right;
1115        margin-left:4.25in;
1116        text-indent:-9.0pt;}
1117@list l3
1118        {mso-list-id:974749577;
1119        mso-list-type:hybrid;
1120        mso-list-template-ids:-1793575708 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1121@list l3:level1
1122        {mso-level-tab-stop:none;
1123        mso-level-number-position:left;
1124        margin-left:.75in;
1125        text-indent:-.25in;}
1126@list l3:level2
1127        {mso-level-number-format:alpha-lower;
1128        mso-level-tab-stop:none;
1129        mso-level-number-position:left;
1130        margin-left:1.25in;
1131        text-indent:-.25in;}
1132@list l3:level3
1133        {mso-level-number-format:roman-lower;
1134        mso-level-tab-stop:none;
1135        mso-level-number-position:right;
1136        margin-left:1.75in;
1137        text-indent:-9.0pt;}
1138@list l3:level4
1139        {mso-level-tab-stop:none;
1140        mso-level-number-position:left;
1141        margin-left:2.25in;
1142        text-indent:-.25in;}
1143@list l3:level5
1144        {mso-level-number-format:alpha-lower;
1145        mso-level-tab-stop:none;
1146        mso-level-number-position:left;
1147        margin-left:2.75in;
1148        text-indent:-.25in;}
1149@list l3:level6
1150        {mso-level-number-format:roman-lower;
1151        mso-level-tab-stop:none;
1152        mso-level-number-position:right;
1153        margin-left:3.25in;
1154        text-indent:-9.0pt;}
1155@list l3:level7
1156        {mso-level-tab-stop:none;
1157        mso-level-number-position:left;
1158        margin-left:3.75in;
1159        text-indent:-.25in;}
1160@list l3:level8
1161        {mso-level-number-format:alpha-lower;
1162        mso-level-tab-stop:none;
1163        mso-level-number-position:left;
1164        margin-left:4.25in;
1165        text-indent:-.25in;}
1166@list l3:level9
1167        {mso-level-number-format:roman-lower;
1168        mso-level-tab-stop:none;
1169        mso-level-number-position:right;
1170        margin-left:4.75in;
1171        text-indent:-9.0pt;}
1172@list l4
1173        {mso-list-id:1048064912;
1174        mso-list-type:hybrid;
1175        mso-list-template-ids:114964210 -1909277668 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1176@list l4:level1
1177        {mso-level-tab-stop:none;
1178        mso-level-number-position:left;
1179        text-indent:-.25in;}
1180@list l4:level2
1181        {mso-level-number-format:alpha-lower;
1182        mso-level-tab-stop:none;
1183        mso-level-number-position:left;
1184        text-indent:-.25in;}
1185@list l4:level3
1186        {mso-level-number-format:roman-lower;
1187        mso-level-tab-stop:none;
1188        mso-level-number-position:right;
1189        text-indent:-9.0pt;}
1190@list l4:level4
1191        {mso-level-tab-stop:none;
1192        mso-level-number-position:left;
1193        text-indent:-.25in;}
1194@list l4:level5
1195        {mso-level-number-format:alpha-lower;
1196        mso-level-tab-stop:none;
1197        mso-level-number-position:left;
1198        text-indent:-.25in;}
1199@list l4:level6
1200        {mso-level-number-format:roman-lower;
1201        mso-level-tab-stop:none;
1202        mso-level-number-position:right;
1203        text-indent:-9.0pt;}
1204@list l4:level7
1205        {mso-level-tab-stop:none;
1206        mso-level-number-position:left;
1207        text-indent:-.25in;}
1208@list l4:level8
1209        {mso-level-number-format:alpha-lower;
1210        mso-level-tab-stop:none;
1211        mso-level-number-position:left;
1212        text-indent:-.25in;}
1213@list l4:level9
1214        {mso-level-number-format:roman-lower;
1215        mso-level-tab-stop:none;
1216        mso-level-number-position:right;
1217        text-indent:-9.0pt;}
1218@list l5
1219        {mso-list-id:1907304903;
1220        mso-list-type:hybrid;
1221        mso-list-template-ids:-922946780 -32725316 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
1222@list l5:level1
1223        {mso-level-start-at:2;
1224        mso-level-tab-stop:none;
1225        mso-level-number-position:left;
1226        text-indent:-.25in;}
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1300</head>
1301
1302<body lang=EN-US link=blue vlink="#954F72" style='tab-interval:.5in'>
1303
1304<div class=WordSection1>
1305
1306<h1>Magnetic Structures in GSAS-II – II</h1>
1307
1308<h2>Introduction</h2>
1309
1310<p class=MsoNormal>In this and subsequent tutorials, we will show how GSAS-II
1311makes use of the Bilbao crystallographic server (<a
1312href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) <i style='mso-bidi-font-style:
1313normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
1314href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
131510.0pt;font-family:"Arial",sans-serif'>Perez-<span class=SpellE>Mato</span>,
1316JM; <span class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L;
1317<span class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI</span><span
1318style='font-size:10.0pt;font-family:"Arial",sans-serif;color:windowtext;
1319text-decoration:none;text-underline:none'><br>
1320</span><i><span style='font-size:10.0pt;font-family:"Arial",sans-serif'>J. of
1321Phys.: <span class=SpellE>Condens</span> Matter</span></i><span
1322style='font-size:10.0pt;font-family:"Arial",sans-serif'> (2016), <b>28</b>:28601</span></a>)
1323to determine magnetic crystal structures. If you have not done so already, you
1324may wish to do the Simple Magnetic Structures tutorial first as it contains
1325some background information that will not be covered here. To make this work,
1326your computer must have an internet connection for GSAS-II to access this site.
1327(We will supply the project file that results after k-SUBGROUPSMAG is called in
1328case you lack internet access)</p>
1329
1330<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1331
1332<p class=MsoNormal>In this example, we will determine the magnetic structure
1333for Cr2WO6 from neutron data taken on HB2A at the HIFR Oak Ridge National
1334Laboratory at 4K and &#955;=2.4067Å. The material begins to order <span
1335class=SpellE>antiferromagnetically</span> at ~90K and becomes apparently fully
1336ordered at ~30K. We also have a data set taken with the sample at 150K which
1337can be used to get a refinement of the chemical structure beforehand. The
1338chemical structure is P4<sub>2</sub>/<span class=SpellE>mnm</span> with
1339a=4.58328 Å and c=8.85289 Å. As we will see, in this <span class=SpellE>cae</span>
1340the magnetic space group is a subgroup of the parent chemical one but is
1341orthorhombic and not tetragonal like the parent. We will use <span
1342class=SpellE>k_SUBGROUPSMAG</span> to help sort this out.</p>
1343
1344<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1345
1346<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
1347about the internet connection!).</p>
1348
1349<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1350
1351<h2>Refining the 150K structure</h2>
1352
1353<h3>Step 1. Read in the data file</h3>
1354
1355<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
1356text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1357style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1358style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1359the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1360mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1361minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1362Fit2D chi file</span></b> menu item to read the data file into the current
1363GSAS-II project. This read option is set to read the <span class=SpellE><b
1364style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1365mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1366minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
1367class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Because
1368you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1369minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
1370style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1371mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1372minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
1373Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
1374downloaded the exercise files (recommended), then the </span><b
1375style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1376mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1377minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1378style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1379entry will bring you to the location where the files have been downloaded. (It
1380is also possible to download them manually from <a
1381href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1382In this case you will need to navigate to the download location manually.)<br>
1383For this tutorial you will not see the data file in the file browser, because
1384the extensions on data file is not the expected ones, you will need to change
1385the file type to </span><b style='mso-bidi-font-weight:normal'><span
1386style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1387mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1388minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1389style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1390find the desired file.</span></p>
1391
1392<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1393
1394<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1395text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1396style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1397style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1398the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1399mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1400minor-latin'>Cr2WO6_T150K.dat</span></b><span style='font-family:"Calibri",sans-serif;
1401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1402minor-latin'> data</span> file in the first dialog and press <b
1403style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1404mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1405minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1406class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1407"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1408minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1409style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1410mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1411minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1412style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1413mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1414minor-latin'>Yes</span></b></span> button to proceed.</p>
1415
1416<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1417auto;text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
1418style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1419style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1420this data file does not define an instrument parameter file, a file dialog will
1421appear for you to select the correct instrument parameter file. Select <b
1422style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1424minor-latin'>Cr2WO6_T4K_dat.prm</span></b>; you may have to change the file
1425type in the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1427mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1428class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1429style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1430mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1431minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1432
1433<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
1434style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75"
1435 coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe"
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1439  <v:f eqn="if lineDrawn pixelLineWidth 0"/>
1440  <v:f eqn="sum @0 1 0"/>
1441  <v:f eqn="sum 0 0 @1"/>
1442  <v:f eqn="prod @2 1 2"/>
1443  <v:f eqn="prod @3 21600 pixelWidth"/>
1444  <v:f eqn="prod @3 21600 pixelHeight"/>
1445  <v:f eqn="sum @0 0 1"/>
1446  <v:f eqn="prod @6 1 2"/>
1447  <v:f eqn="prod @7 21600 pixelWidth"/>
1448  <v:f eqn="sum @8 21600 0"/>
1449  <v:f eqn="prod @7 21600 pixelHeight"/>
1450  <v:f eqn="sum @10 21600 0"/>
1451 </v:formulas>
1452 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
1453 <o:lock v:ext="edit" aspectratio="t"/>
1454</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1062" type="#_x0000_t75"
1455 style='width:339.75pt;height:222.75pt;visibility:visible;mso-wrap-style:square'>
1456 <v:imagedata src="Magnetic-II_files/image001.png" o:title=""/>
1457</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=297
1458src="Magnetic-II_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
1459
1460<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1461powder pattern</p>
1462
1463<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto'><span
1464style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
1465 o:spid="_x0000_i1061" type="#_x0000_t75" style='width:341.25pt;height:348.75pt;
1466 visibility:visible;mso-wrap-style:square'>
1467 <v:imagedata src="Magnetic-II_files/image003.png" o:title=""/>
1468</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=465
1469src="Magnetic-II_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
1470
1471<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>We
1472will leave the limits alone for this purpose.</p>
1473
1474<h3>Step 2. Read in the chemical structure for Cr2WO6</h3>
1475
1476<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
1477text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1478style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1479style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1480the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1481mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1482minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
1483information for CrWO6 into the current GSAS-II project. This read option is set
1484to read Crystallographic Information Files (CIF). Other submenu items will read
1485phase information in other formats.<span style='mso-spacerun:yes'> 
1486</span>Because you used <span style='mso-fareast-font-family:Calibri;
1487mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
1488normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1489minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
1490mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1491style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1492menu entry to open this page and downloaded the exercise files (recommended),
1493then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1494"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1495Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1496style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1497entry will bring you to the location where the files have been downloaded. (It
1498is also possible to download them manually from <a
1499href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1500In this case you will need to navigate to the download location manually.)</span></p>
1501
1502<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
1503auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1504style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1505style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1506the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1507mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1508minor-latin'>Cr2WO6.cif</span></b><span style='font-family:"Calibri",sans-serif;
1509mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1510minor-latin'> data</span> file in the first dialog and press <b
1511style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1512mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1513minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1514class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1515"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1516minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1517style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1518mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1519minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1520style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1521mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1522minor-latin'>Yes</span></b></span> button to proceed. You will get the
1523opportunity to change the phase name next (I took out the spaces!); press <b
1524style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1525mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1526minor-latin'>OK</span></b> to continue.</p>
1527
1528<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1529text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
1530style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1531style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
1532is the histogram selection window; this connects the phase to the data so it
1533can be used in subsequent calculations.<span style='mso-no-proof:yes'> </span>Select
1534the histogram (or press <b style='mso-bidi-font-weight:normal'><span
1535style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1536mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set All</span></b>)
1537and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1538mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1539minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
1540<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
1541 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:342.75pt;height:177pt;
1542 visibility:visible;mso-wrap-style:square'>
1543 <v:imagedata src="Magnetic-II_files/image005.png" o:title=""/>
1544</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=236
1545src="Magnetic-II_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
1546
1547<p class=MsoNormal><o:p>&nbsp;</o:p></p>
1548
1549<h3>Step 3. Structure refinement</h3>
1550
1551<p class=MsoNormal>We are now ready for initial refinement of scale and
1552background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
1553"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1554minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
1555the main menu; a File Selection dialog will appear wanting a file name for your
1556project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
1557"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1558minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6 150K</span></b>; the
1559refinement proceeded quickly. The fit is quite poor (<span class=SpellE>wR</span>
1560~46%), mostly from bad peak positions. This is a combination of lattice
1561parameters being smaller at 150K vs room temperature and sample placement on
1562the goniometer. Find the <b style='mso-bidi-font-weight:normal'><span
1563style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1564mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
1565Parameters</span></b> entry in the tree change the goniometer radius to <b
1566style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1567mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1568minor-latin'>1000</span></b> and set the refinement boxes for <b
1569style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1570mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1571minor-latin'>Sample X &amp; <span class=SpellE>Ydispl</span>.</span></b> Then
1572go to the Cr2WO6 phase and set the lattice parameter refinement. Do <b
1573style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1574mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1575minor-latin'>Calculate/Refine</span></b>; the residual will be much improved (<span
1576class=SpellE>wR</span>=12.9%). Interestingly, the sample position is displaced
1577by ~ -5.9mm along the X-direction &amp; ~ -1.8mm in the Y-direction. Finally,
1578go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1579mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1580minor-latin'>Atoms</span></b> tab and set refinement flags X &amp; U for all
1581atoms. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1582mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1583minor-latin'>Calculate/Refine</span></b>; the residual will be a bit better (<span
1584class=SpellE>wR</span> = 11.69%). We are done with this step; <span
1585class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1586"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1587minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project
1588&amp; close GSAS-II; we will use this phase information for the magnetic
1589structure study.</p>
1590
1591<h2>The magnetic structure of Cr<sub>2</sub>WO<sub>6</sub></h2>
1592
1593<h3>Step 1. Read in the data file</h3>
1594
1595<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1596style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1597style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><i
1598style='mso-bidi-font-style:normal'>Use the </i><b style='mso-bidi-font-weight:
1599normal'><i style='mso-bidi-font-style:normal'><span style='font-family:"Calibri",sans-serif;
1600mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1601minor-latin'>Import/Powder Data/from TOPAS <span class=SpellE>xye</span> or
1602Fit2D chi file</span></i></b><i style='mso-bidi-font-style:normal'> menu item
1603to read the</i> data file into the current GSAS-II project. This read option is
1604set to read the powder data format used by <span class=SpellE>Topas</span>,
1605etc.<span style='mso-spacerun:yes'>  </span>Because you used <span
1606style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
1607style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1608mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
1609minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
1610style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1611menu entry to open this page and downloaded the exercise files (recommended),
1612then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
1613"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
1614Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-II/data/...</span></b><span
1615style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
1616entry will bring you to the location where the files have been downloaded. (It
1617is also possible to download them manually from <a
1618href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-II/data/</a>.
1619In this case you will need to navigate to the download location manually.)<br>
1620For this tutorial you will not see the data file in the file browser, because
1621the extensions on data files are not the expected ones, you will need to change
1622the file type to </span><b style='mso-bidi-font-weight:normal'><span
1623style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1624mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
1625minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
1626style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
1627find the desired file.</span></p>
1628
1629<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1630style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1631style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1632the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1633mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1634minor-latin'>Cr2WO6_T4K.dat</span></b><span style='font-family:"Calibri",sans-serif;
1635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1636minor-latin'> data</span> file in the first dialog and press <b
1637style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1638mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1639minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1640class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1641"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1642minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1643style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1644mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1645minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1646style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1647mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1648minor-latin'>Yes</span></b></span> button to proceed.</p>
1649
1650<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
1651style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1652style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
1653this data file does not define an instrument parameter file, a file dialog will
1654appear for you to select the correct instrument parameter file. Select <b
1655style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1656mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1657minor-latin'>Cr2WO6_T4K_dat.prm</span></b>; you may have to change the file
1658type in the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
1659style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1660mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS <span
1661class=SpellE>iparm</span> file</span></b> to see it. At this point the <b
1662style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1663mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1664minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
1665
1666<h3><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
1667 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:359.25pt;height:226.5pt;
1668 visibility:visible;mso-wrap-style:square'>
1669 <v:imagedata src="Magnetic-II_files/image010.png" o:title=""/>
1670</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=302
1671src="Magnetic-II_files/image033.png" v:shapes="Picture_x0020_4"><![endif]></span></h3>
1672
1673<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
1674powder pattern</p>
1675
1676<h3><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
1677 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:360.75pt;height:369pt;
1678 visibility:visible;mso-wrap-style:square'>
1679 <v:imagedata src="Magnetic-II_files/image012.png" o:title=""/>
1680</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=492
1681src="Magnetic-II_files/image034.png" v:shapes="Picture_x0020_5"><![endif]></span></h3>
1682
1683<p class=MsoNormal>We will use the default limits.</p>
1684
1685<h3>Step 2. Read in the chemical structure for Cr2WO6</h3>
1686
1687<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
1688style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1689style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
1690the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1692minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
1693menu item to read the phase information for CrWO6 into the current GSAS-II
1694project. The file you want is the one from the 1<sup>st</sup> part of this
1695tutorial and should be in your current directory. This read option is set to
1696read from other GSAS-II project files. Other submenu items can read phase
1697information in other formats.<span style='mso-spacerun:yes'>  </span></p>
1698
1699<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
1700text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
1701style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1702style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1703the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1705minor-latin'>Cr2WO6 150K.gpx</span></b><span style='font-family:"Calibri",sans-serif;
1706mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1707minor-latin'> data</span> file in the first dialog and press <b
1708style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1710minor-latin'>Open</span></b>. There will be a Dialog box asking <span
1711class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
1712"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1713minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
1714style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1715mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1716minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
1717style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1718mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1719minor-latin'>Yes</span></b></span> button to proceed. You will get the
1720opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
1721normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1722minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1723to continue.</p>
1724
1725<p class=MsoNormal>Next is the histogram selection window; this connects the
1726phase to the data so it can be used in subsequent calculations.<span
1727style='mso-no-proof:yes'> </span>Select the histogram (or press <b
1728style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1729mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1730minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
1731style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1732mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
1733The General tab for the phase is shown next<br>
1734<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
1735 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:362.25pt;height:228pt;
1736 visibility:visible;mso-wrap-style:square'>
1737 <v:imagedata src="Magnetic-II_files/image014.png" o:title=""/>
1738</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=304
1739src="Magnetic-II_files/image035.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
1740
1741<h3>Step 3. Check powder pattern indexing</h3>
1742
1743<p class=MsoNormal>Here the objective is to determine how the reflection
1744positions generated from the chemical (“nuclear”) crystal structure lattice
1745match up with the peaks observed for this antiferromagnet. </p>
1746
1747<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l4 level1 lfo10'><![if !supportLists]><span
1748style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
1749style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
1750<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1752minor-latin'>Unit Cells List</span></b> from the tree entries under the
1753histogram (begins with PWDR); the Indexing controls will be shown<br>
1754<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
1755 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:323.25pt;height:111pt;
1756 visibility:visible;mso-wrap-style:square'>
1757 <v:imagedata src="Magnetic-II_files/image016.png" o:title=""/>
1758</v:shape><![endif]--><![if !vml]><img border=0 width=431 height=148
1759src="Magnetic-II_files/image036.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
1760
1761<p class=MsoNormal style='margin-left:.5in'>This can be use lattice parameters
1762&amp; space groups to generate expected reflection positions to check against
1763the peaks in the powder pattern. </p>
1764
1765<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
1766style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
1767style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
1768could then enter <span class=SpellE>Bravais</span> lattice, choose space group
1769&amp; enter lattice parameters by hand, but the easy way is to use the chemical
1770lattice directly. Do <b style='mso-bidi-font-weight:normal'><span
1771style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1772mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
1773Index/Refine/Load Cell</span></b> from the menu; a Phase selection box will
1774appear with only one choice (<b style='mso-bidi-font-weight:normal'><span
1775style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1776mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6</span></b>).
1777This was taken from the Phases present in this project; there could be more
1778than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
1779normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1780minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
1781menu item allows you to get lattice information from any one of the other phase
1782containing files known to GSAS-II. Press <b style='mso-bidi-font-weight:normal'><span
1783style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1784mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
1785and the Indexing controls will be change<br>
1786<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
1787 o:spid="_x0000_i1055" type="#_x0000_t75" style='width:335.25pt;height:114pt;
1788 visibility:visible;mso-wrap-style:square'>
1789 <v:imagedata src="Magnetic-II_files/image018.png" o:title=""/>
1790</v:shape><![endif]--><![if !vml]><img border=0 width=447 height=152
1791src="Magnetic-II_files/image037.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
1792
1793<p class=MsoNormal style='margin-left:.5in'><span class=GramE>showing</span>
1794the lattice constants for Cr<sub>2</sub>WO<sub>6</sub> you had obtained from
1795the <span class=SpellE>gpx</span> file and the powder pattern will change
1796showing the lines for P 4<sub>2</sub>/m n m and the LaMnO<sub>3</sub> lattice
1797parameters. Change the space group to <b style='mso-bidi-font-weight:normal'><span
1798style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1799mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 4/m <span
1800class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the plot will
1801change showing the new lines.</p>
1802
1803<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1804 id="Picture_x0020_10" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:324pt;
1805 height:331.5pt;visibility:visible;mso-wrap-style:square'>
1806 <v:imagedata src="Magnetic-II_files/image020.png" o:title=""/>
1807</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=442
1808src="Magnetic-II_files/image038.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
1809
1810<p class=MsoNormal style='margin-left:.5in'>Notice that every peak (apart from
1811some junk!) is indexed, especially the intense lowest angle peak. Put the cursor
1812on it to identify it (001) as that will be useful in selecting possible
1813magnetic structures. In this case ones with only <span class=SpellE>mz</span>
1814allowed by symmetry are not the correct ones. No doubling of the unit cell
1815along any axes is needed, this makes the magnetic propagation vector, <span
1816class=SpellE>kx</span> <span class=SpellE>ky</span> <span class=SpellE>kz</span>
1817= 0<span class=GramE>,0,0</span>; this will be needed in the next step.</p>
1818
1819<p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
1820style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
1821style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
1822the space group back to <b style='mso-bidi-font-weight:normal'><span
1823style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1824mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P 42/m n m</span></b>
1825<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1826mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1827minor-latin'>(VERY IMPORTANT!)</span></b> you may do a <b style='mso-bidi-font-weight:
1828normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1829minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load
1830Cell</span></b> again if you wish).</p>
1831
1832<h3>Step 4. Run k-SUBGROUPSMAG</h3>
1833
1834<p class=MsoNormal>In this next step, you will be accessing the Bilbao
1835crystallographic server so you must be connected to the internet. In the Cell
1836Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
1837style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1838mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
1839k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
1840
1841<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1842 id="_x0000_i1053" type="#_x0000_t75" style='width:166.5pt;height:278.25pt;
1843 visibility:visible;mso-wrap-style:square'>
1844 <v:imagedata src="Magnetic-II_files/image022.png" o:title=""/>
1845</v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
1846src="Magnetic-II_files/image022.png" v:shapes="_x0000_i1053"><![endif]></span></p>
1847
1848<p class=MsoNormal>These are the controls for running the Bilbao routine. The
1849space group is taken from the Space Group entry on the Unit Cells window. Since
1850we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
1851class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
1852entries as they are. Do select <b style='mso-bidi-font-weight:normal'><span
1853style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1854mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr+3</span></b>
1855from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1856mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1857minor-latin'>test for mag. atoms</span></b> pulldown as that will restrict the
1858models to those with a nonzero magnetic moment on the Cr atoms. We will discuss
1859the other options in another tutorial. Press <b style='mso-bidi-font-weight:
1860normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1861minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>.
1862A popup dialog will appear reminding you how to cite the Bilbao routine in any
1863paper you write using this facility.</p>
1864
1865<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1866 id="Picture_x0020_11" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:357.75pt;
1867 height:123.75pt;visibility:visible;mso-wrap-style:square'>
1868 <v:imagedata src="Magnetic-II_files/image023.png" o:title=""/>
1869</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
1870src="Magnetic-II_files/image039.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
1871
1872<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
1873style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1874mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>,
1875the nag note will also appear on the console and after a pause, the console
1876will show “request OK” indicating that the Bilbao site has responded with some
1877results. GSAS-II will next display a File Dialog asking for a project name to
1878save this project; change the directory to a useful place for your work on this
1879tutorial and give the project a name; I used <b style='mso-bidi-font-weight:
1880normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1881minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
18824K.<o:p></o:p></span></b></p>
1883
1884<p class=MsoNormal>The GSAS-II data window will display the results from
1885k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
1886this file is located in the same location as the powder data and <span
1887class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
1888normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1889minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
1890Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
1891normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
1892minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
18934K.gpx</span></b>”).</p>
1894
1895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1896 id="Picture_x0020_13" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:358.5pt;
1897 height:328.5pt;visibility:visible;mso-wrap-style:square'>
1898 <v:imagedata src="Magnetic-II_files/image025.png" o:title=""/>
1899</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=438
1900src="Magnetic-II_files/image040.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
1901
1902<p class=MsoNormal>The table shows all the magnetic space groups that are
1903possible starting with P 4<sub>2</sub>/m n m and zero propagation vector; this
1904is noted in the table heading. Notice that it goes all the way to a triclinic
1905P1 magnetic space group; you probably will never need to go that far to find a
1906suitable magnetic space group. The ones marked ‘Keep’ have a possibly magnetic
1907Cr atom based on the magnetic site symmetries of the transformed atom positions
1908(there may be more than one). Each entry also shows the transformation matrix
1909in symbolic form and the necessary origin shift so that the new structure is
1910properly positioned to satisfy the new space group. There are almost 90 entries
1911in this table; one of them is the correct one so we have some searching to do.</p>
1912
1913<h3>Step 5. Checking indexing</h3>
1914
1915<p class=MsoNormal>The process here is simple (if a bit tedious); simply select
1916try for any row marked Keep. If the calculated pattern doesn’t index the peaks
1917(especially the 1<sup>st</sup> one), <span class=SpellE>unKeep</span> it and
1918try the next one. Go at least as far as the 62<sup>th</sup> row which covers
1919the tetragonal and orthorhombic space groups.</p>
1920
1921<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1922 id="Picture_x0020_14" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt;
1923 height:328.5pt;visibility:visible;mso-wrap-style:square'>
1924 <v:imagedata src="Magnetic-II_files/image027.png" o:title=""/>
1925</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=438
1926src="Magnetic-II_files/image041.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
1927
1928<p class=MsoNormal>There are only 4 tetragonal ones and ~20 orthorhombic ones.
1929Most likely, the correct one will have only one Cr atom position with m<sub>x</sub>
1930and/or m<sub>y</sub> moments allowed; no solutions with just <span
1931class=SpellE>m<sub>z</sub></span> are permitted because the 001 reflection is
1932strong. To find the correct one we have to try to create magnetic phases for
1933each examining the Cr atom moments with this criteria.</p>
1934
1935<h3>Step 6. Select 1<sup>st</sup> magnetic structure</h3>
1936
1937<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Select the <b
1938style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1939mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1940minor-latin'>Cr2WO6</span></b> phase from the GSAS-II data tree (under Phases).
1941The General tab is shown for this nuclear phase.</p>
1942
1943<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1944 id="Picture_x0020_15" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:357.75pt;
1945 height:226.5pt;visibility:visible;mso-wrap-style:square'>
1946 <v:imagedata src="Magnetic-II_files/image029.png" o:title=""/>
1947</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=302
1948src="Magnetic-II_files/image042.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
1949
1950<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
1951style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1952mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
1953magnetic phase</span></b>; that will make a small popup dialog</p>
1954
1955<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1956 id="Picture_x0020_16" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:210pt;
1957 height:222.75pt;visibility:visible;mso-wrap-style:square'>
1958 <v:imagedata src="Magnetic-II_files/image031.png" o:title=""/>
1959</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=297
1960src="Magnetic-II_files/image031.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
1961
1962<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
1963Unit Cells List; for each you see the transformation and vector (occasionally
1964two results will have the same space group but are different translations).
1965Select the 1<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
1966style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
1967mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
1968a new popup dialog will appear.</p>
1969
1970<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
1971 id="Picture_x0020_17" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:297pt;
1972 height:108pt;visibility:visible;mso-wrap-style:square'>
1973 <v:imagedata src="Magnetic-II_files/image032.png" o:title=""/>
1974</v:shape><![endif]--><![if !vml]><img border=0 width=396 height=144
1975src="Magnetic-II_files/image032.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
1976
1977<p class=MsoNormal>This solution only allows moments on two Cr atoms to be
1978along z; this was not allowed because of the strong 001 reflection. Press <b
1979style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1980mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1981minor-latin'>Delete</span></b>; it will be marked <span class=SpellE>unKeep</span>
1982in the Unit Cell List (it will not be removed from the list). Try the next one
1983and keep repeating this until a structure is found that is plausible (#34 <span
1984class=SpellE>Cmm’m</span>’ has <span class=SpellE>Mx</span> moment components);
1985press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1986mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1987minor-latin'>No</span></b> since it has 2 Cr positions and we’d like to find
1988one with just one Cr atom. Pressing No leaves the Keep designation alone (do
1989keep track of where you are so you don’t keep trying it again) in case we want
1990to go back to it. A few more tests and you will reach #40 P <span class=SpellE>n’nm</span>’
1991which has <span class=SpellE>Mx</span> &amp; My allowed moments on a single Cr
1992atom. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
1993"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
1994minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>. The project will
1995be saved first, then a file dialog box will appear offering a project name for
1996this magnetic structure. It is named with the number from the space group list;
1997press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
1998mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
1999minor-latin'>Save.</span></b> The new project will be opened to the General tab
2000for <span class=SpellE>Pn’nm</span>’ magnetic phase just created.</p>
2001
2002<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2003 id="Picture_x0020_18" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:362.25pt;
2004 height:228.75pt;visibility:visible;mso-wrap-style:square'>
2005 <v:imagedata src="Magnetic-II_files/image043.png" o:title=""/>
2006</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=305
2007src="Magnetic-II_files/image044.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
2008
2009<p class=MsoNormal>Now select the Atoms tab for the magnetic phase</p>
2010
2011<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2012 id="Picture_x0020_19" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:362.25pt;
2013 height:75pt;visibility:visible;mso-wrap-style:square'>
2014 <v:imagedata src="Magnetic-II_files/image045.png" o:title=""/>
2015</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=100
2016src="Magnetic-II_files/image046.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
2017
2018<p class=MsoNormal>You’ll see that both <span class=SpellE><b style='mso-bidi-font-weight:
2019normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2020minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span>
2021and <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2022style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2023mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My</span></b>
2024are</span> allowed; there is no easy clue from the diffraction data where the
2025moment lies so we’ll just have to try something. A useful thing to do is to try
2026individually <span class=SpellE>Mx</span>=1 &amp; <span class=GramE>My=</span>0
2027and vice versa each time drawing the unit cell contents. Select the <b
2028style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2029mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2030minor-latin'>Atoms</span></b> tab for the magnetic structure and change <span
2031class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
2032"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
2033minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2034style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2035mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2036minor-latin'>=1</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2037normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2038minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2039style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2040mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2041minor-latin'>0</span></b>. Then 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'>Draw Atoms</span></b>
2044tab</p>
2045
2046<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2047 id="Picture_x0020_20" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:363pt;
2048 height:74.25pt;visibility:visible;mso-wrap-style:square'>
2049 <v:imagedata src="Magnetic-II_files/image047.png" o:title=""/>
2050</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=99
2051src="Magnetic-II_files/image048.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
2052
2053<p class=MsoNormal>Select the one atom and do <span class=GramE><b
2054style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2055mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2056minor-latin'>Edit</span></b></span><b style='mso-bidi-font-weight:normal'><span
2057style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2058mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
2059unit cell</span></b>; the table will list 10 atom positions and the drawing
2060will show</p>
2061
2062<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2063 id="Picture_x0020_21" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
2064 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2065 <v:imagedata src="Magnetic-II_files/image049.png" o:title=""/>
2066</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2067src="Magnetic-II_files/image050.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
2068
2069<p class=MsoNormal>This is an antiferromagnetic structure. Now select the Atoms
2070tab and change <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2071style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2072mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2073style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2075minor-latin'>=0</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2076normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2077minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2078style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2079mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2080minor-latin'>1</span></b>; the drawing will update the moments</p>
2081
2082<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2083 id="Picture_x0020_22" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:5in;
2084 height:368.25pt;visibility:visible;mso-wrap-style:square'>
2085 <v:imagedata src="Magnetic-II_files/image051.png" o:title=""/>
2086</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
2087src="Magnetic-II_files/image052.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
2088
2089<p class=MsoNormal><span class=GramE>which</span> is now a ferromagnetic
2090structure. Clearly, this is not correct since we know the material is an
2091antiferromagnet. Therefore, in <span class=SpellE>Pn’nm</span>’ My=0 and <span
2092class=SpellE>Mx</span> &gt; 0. So we should try refining <span class=SpellE>Mx</span>
2093with <span class=GramE>My</span> fixed. Change <span class=SpellE><b
2094style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2095mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2096minor-latin'>Mx</span></b></span><b style='mso-bidi-font-weight:normal'><span
2097style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2098mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>=1</span></b>
2099and <span class=GramE><b style='mso-bidi-font-weight:normal'><span
2100style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2101mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2102style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2103mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2104minor-latin'>0</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
2105style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2106mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
2107refine flag. Then go to the <b style='mso-bidi-font-weight:normal'><span
2108style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2109mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
2110entry<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
2111 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:360.75pt;height:159pt;
2112 visibility:visible;mso-wrap-style:square'>
2113 <v:imagedata src="Magnetic-II_files/image053.png" o:title=""/>
2114</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=212
2115src="Magnetic-II_files/image054.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
2116
2117<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2118style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2119mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2120class=GramE>./</span>Add hold</span></b> for <b style='mso-bidi-font-weight:
2121normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2122minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::Amy:0</span></b>.
2123Now do <b style='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'>Calculate/Refine</span></b>. The residual is quite poor wR~39%)
2126and <span class=SpellE>Mx</span> did not change much. Even after including
2127refinement of the rather large sample displacements (recall the 150K
2128refinement) <span class=SpellE>wR</span> ~ 28%. Perhaps this isn’t the correct
2129structure, so let’s look for another. <b style='mso-bidi-font-weight:normal'><span
2130style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2131mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
2132the project (it still might be useful).</p>
2133
2134<h3>Step 7. Select 2nd magnetic structure</h3>
2135
2136<p class=MsoNormal><o:p>&nbsp;</o:p></p>
2137
2138<p class=MsoNormal>To continue the selection process, we need to use the saved project
2139used for the first selection because it contains the table of possible magnetic
2140space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
2141normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2142minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open
2143project</span></b> from the main menu and select <b style='mso-bidi-font-weight:
2144normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2145minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6.gpx</span></b>;
2146you’ll see a reminder to save the old project (we just did this) and select the
2147<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2148mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2149minor-latin'>Cr2WO6</span></b> phase (should be the only one); the General tab
2150will be shown</p>
2151
2152<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2153 id="Picture_x0020_24" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:358.5pt;
2154 height:189.75pt;visibility:visible;mso-wrap-style:square'>
2155 <v:imagedata src="Magnetic-II_files/image055.png" o:title=""/>
2156</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=253
2157src="Magnetic-II_files/image056.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
2158
2159<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
2160style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2161mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
2162magnetic phase</span></b> from the menu; the popup should look like</p>
2163
2164<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2165 id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:210pt;
2166 height:222.75pt;visibility:visible;mso-wrap-style:square'>
2167 <v:imagedata src="Magnetic-II_files/image057.png" o:title=""/>
2168</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=297
2169src="Magnetic-II_files/image057.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
2170
2171<p class=MsoNormal>We have already skipped the <span class=SpellE>Cmmm</span>
2172set of phases since each had 2 magnetic Cr atoms and tried #40 (<span
2173class=SpellE>Pn’nm</span>’), so let’s try <b style='mso-bidi-font-weight:normal'><span
2174style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2175mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>(43) <span
2176class=SpellE>Pnn’m</span></span></b> next. Select it and press <b
2177style='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'>OK</span></b>; a popup will appear</p>
2180
2181<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2182 id="Picture_x0020_26" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:264.75pt;
2183 height:92.25pt;visibility:visible;mso-wrap-style:square'>
2184 <v:imagedata src="Magnetic-II_files/image058.png" o:title=""/>
2185</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=123
2186src="Magnetic-II_files/image058.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
2187
2188<p class=MsoNormal>This is similar to #40; one magnetic Cr atom with allowed <span
2189class=SpellE>Mx</span> &amp; My moment components. Press <b style='mso-bidi-font-weight:
2190normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2191minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>.
2192The project will be saved and a new project <b style='mso-bidi-font-weight:
2193normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2194minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cr2WO6
2195mag_43.gpx</span></b> will be created. The General tab for this new phase will
2196be shown</p>
2197
2198<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2199 id="Picture_x0020_27" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:360.75pt;
2200 height:192.75pt;visibility:visible;mso-wrap-style:square'>
2201 <v:imagedata src="Magnetic-II_files/image059.png" o:title=""/>
2202</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=257
2203src="Magnetic-II_files/image060.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
2204
2205<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
2206style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2207mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2208tab</p>
2209
2210<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2211 id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:360.75pt;
2212 height:1in;visibility:visible;mso-wrap-style:square'>
2213 <v:imagedata src="Magnetic-II_files/image069.png" o:title=""/>
2214</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
2215src="Magnetic-II_files/image077.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
2216
2217<p class=MsoNormal>Again <span class=SpellE>Mx</span> &amp; <span class=GramE>My
2218are</span> allowed moments but we don’t know what their values are. We can try
2219drawing each; set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2220style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2221mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2222style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2223mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2224minor-latin'>=1</span></b> &amp; <span class=GramE><b style='mso-bidi-font-weight:
2225normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2226minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2227style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2228mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2229minor-latin'>0</span></b>. Select the <b style='mso-bidi-font-weight:normal'><span
2230style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2231mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Ato</span></b>ms
2232tab, select the Cr atom and do <b style='mso-bidi-font-weight:normal'><span
2233style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2234mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
2235Atoms/Fill unit cell</span></b>; the drawing will show</p>
2236
2237<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2238 id="Picture_x0020_29" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:362.25pt;
2239 height:370.5pt;visibility:visible;mso-wrap-style:square'>
2240 <v:imagedata src="Magnetic-II_files/image071.png" o:title=""/>
2241</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=494
2242src="Magnetic-II_files/image078.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
2243
2244<p class=MsoNormal><span class=GramE>which</span> is an antiferromagnetic
2245structure. Now try <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2246style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2247mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2248style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2249mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2250minor-latin'>=0</span></b> and <span class=GramE><b style='mso-bidi-font-weight:
2251normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2252minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2253style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2254mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2255minor-latin'>1</span></b>; the structure will show</p>
2256
2257<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2258 id="Picture_x0020_30" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:360.75pt;
2259 height:369.75pt;visibility:visible;mso-wrap-style:square'>
2260 <v:imagedata src="Magnetic-II_files/image073.png" o:title=""/>
2261</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=493
2262src="Magnetic-II_files/image079.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
2263
2264<p class=MsoNormal><span class=GramE>which</span> is yet another
2265antiferromagnetic structure. We can try each one or just set <span
2266class=SpellE>Mx</span>=1 and <span class=GramE>My=</span>1 and refine both to
2267see where it goes. Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2268style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2269mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2270style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2271mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2272minor-latin'>=1</span></b>, <span class=GramE><b style='mso-bidi-font-weight:
2273normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2274minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>My=</span></b></span><b
2275style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2276mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2277minor-latin'>1</span></b> and clear any refinement flags in both phases (see <b
2278style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2279mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2280minor-latin'>General</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
2281style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2282mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
2283for both phases). Do <b style='mso-bidi-font-weight:normal'><span
2284style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2285mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
2286from the main menu; <span class=SpellE>wR</span> is ~39%. Next, set the <b
2287style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2289minor-latin'>M</span></b> refinement flag for the magnetic Cr atom and repeat <b
2290style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2291mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2292minor-latin'>Calculate/Refine</span></b>; <span class=SpellE>wR</span> drops to
2293~37%. Most importantly, <span class=SpellE>Mx</span> is close to zero and <span
2294class=GramE>My</span> ~2.3. Add the sample displacement parameters (set radius
2295to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2296mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2297minor-latin'>1000</span></b>) and refine again. <span class=SpellE><span
2298class=GramE>wR</span></span> drops to ~ 23% which is much better than a similar
2299refinement for #40 (~ 28%). </p>
2300
2301<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2302 id="Picture_x0020_31" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:358.5pt;
2303 height:366.75pt;visibility:visible;mso-wrap-style:square'>
2304 <v:imagedata src="Magnetic-II_files/image075.png" o:title=""/>
2305</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=489
2306src="Magnetic-II_files/image080.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
2307
2308<p class=MsoNormal>Moreover, the 001 magnetic reflection has considerable
2309calculated intensity; the overall fit is pretty good (except for perhaps
2310lattice parameters). Next we will complete the refinement using this solution.</p>
2311
2312<h3>Step 8. Complete refinement of structure #43 (<span class=SpellE>Pnn’m</span>)
2313for Cr<sub>2</sub>WO<sub>6</sub></h3>
2314
2315<p class=MsoNormal>From what we noticed about the initial refinement for this
2316solution, <span class=SpellE>Mx</span>=0 and needs to be held there. So select
2317the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2318mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2319minor-latin'>Atoms</span></b> tab for the magnetic phase</p>
2320
2321<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2322 id="Picture_x0020_32" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:468pt;
2323 height:90.75pt;visibility:visible;mso-wrap-style:square'>
2324 <v:imagedata src="Magnetic-II_files/image081.png" o:title=""/>
2325</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=121
2326src="Magnetic-II_files/image082.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
2327
2328<p class=MsoNormal>Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
2329style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2330mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mx</span></b></span><b
2331style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2333minor-latin'>=0</span></b>. Next, select the <b style='mso-bidi-font-weight:
2334normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2335minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
2336tab for each phase and check 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'>Refine unit
2339cell</span></b> box for each. Next, we have to set the hold on <span
2340class=SpellE>Mx</span>; select <b style='mso-bidi-font-weight:normal'><span
2341style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2342mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b></p>
2343
2344<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2345 id="Picture_x0020_33" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:362.25pt;
2346 height:132.75pt;visibility:visible;mso-wrap-style:square'>
2347 <v:imagedata src="Magnetic-II_files/image083.png" o:title=""/>
2348</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=177
2349src="Magnetic-II_files/image084.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
2350
2351<p class=MsoNormal>We see this error message. Press <b style='mso-bidi-font-weight:
2352normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2353minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
2354and view the constraints list</p>
2355
2356<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2357 id="Picture_x0020_35" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:361.5pt;
2358 height:201pt;visibility:visible;mso-wrap-style:square'>
2359 <v:imagedata src="Magnetic-II_files/image085.png" o:title=""/>
2360</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=268
2361src="Magnetic-II_files/image086.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
2362
2363<p class=MsoNormal>The problem here is that the constraints generator doesn’t recognize
2364that the tetragonal A1 (= b*<sup>2</sup>) is not an independent parameter and
2365thus cannot be used to constrain its orthorhombic counterpart. To fix this we
2366have to delete the offending constraint and insert a new one tying the two
2367orthorhombic (A0 &amp; A1) together. First, <span class=GramE><b
2368style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2369mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2370minor-latin'>Delete</span></b></span> the one marked in yellow</p>
2371
2372<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2373 id="Picture_x0020_36" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:356.25pt;
2374 height:198.75pt;visibility:visible;mso-wrap-style:square'>
2375 <v:imagedata src="Magnetic-II_files/image087.png" o:title=""/>
2376</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=265
2377src="Magnetic-II_files/image088.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
2378
2379<p class=MsoNormal>Next do <b style='mso-bidi-font-weight:normal'><span
2380style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2381mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2382class=GramE>./</span>Add equivalence</span></b> and select <b style='mso-bidi-font-weight:
2383normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2384minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A0</span></b>
2385in the 1<sup>st</sup> popup and then <b style='mso-bidi-font-weight:normal'><span
2386style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2387mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::A1</span></b>
2388in the second (you may have to navigate away from Constraints and then back
2389before the Add – a known bug). If successful the Constraints should look like</p>
2390
2391<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2392 id="Picture_x0020_37" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:359.25pt;
2393 height:172.5pt;visibility:visible;mso-wrap-style:square'>
2394 <v:imagedata src="Magnetic-II_files/image089.png" o:title=""/>
2395</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=230
2396src="Magnetic-II_files/image090.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
2397
2398<p class=MsoNormal>Notice the last constraint which ties the two normally
2399inequivalent orthorhombic metric tensor elements together. Now finally add the
2400hold on <span class=SpellE>Mx</span>; Do <b style='mso-bidi-font-weight:normal'><span
2401style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2402mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
2403class=GramE>./</span>Add hold</span></b>; select <b style='mso-bidi-font-weight:
2404normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
2405minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1::AMx:0</span></b>.
2406The constraints should look like</p>
2407
2408<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2409 id="Picture_x0020_38" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:358.5pt;
2410 height:186.75pt;visibility:visible;mso-wrap-style:square'>
2411 <v:imagedata src="Magnetic-II_files/image091.png" o:title=""/>
2412</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=249
2413src="Magnetic-II_files/image092.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
2414
2415<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
2416style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2417mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
2418the residual immediately drops to 12.2%. Finally, add refinement of atom
2419positions and <span class=SpellE>Uisos</span> to both phases and repeat <b
2420style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2421mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2422minor-latin'>Calculate/Refine</span></b>. My residual is 11.75% and the plot
2423shows a nice fit for this magnetic structure</p>
2424
2425<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2426 id="Picture_x0020_39" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:358.5pt;
2427 height:369pt;visibility:visible;mso-wrap-style:square'>
2428 <v:imagedata src="Magnetic-II_files/image093.png" o:title=""/>
2429</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=492
2430src="Magnetic-II_files/image094.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
2431
2432<p class=MsoNormal>The remaining misfits are from some contaminating phase(s)
2433because they are not indexed by either the chemical or magnetic phases. A bit
2434more improvement can be made by using 6 background terms and including the <b
2435style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2436mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2437minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
2438style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2439mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>V</span></b>,
2440<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2441mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2442minor-latin'>W</span></b> and <b style='mso-bidi-font-weight:normal'><span
2443style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
2444mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L</span></b>
2445instrument parameter coefficients. My <span class=SpellE>wR</span> was ~11%.
2446The magnetic structure is</p>
2447
2448<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
2449 id="Picture_x0020_40" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
2450 height:370.5pt;visibility:visible;mso-wrap-style:square'>
2451 <v:imagedata src="Magnetic-II_files/image095.png" o:title=""/>
2452</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494
2453src="Magnetic-II_files/image096.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
2454
2455<p class=MsoNormal>The Cr magnetic moment (m<sub>y</sub>) = 2.35(2) shown in <b
2456style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
2457mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
2458minor-latin'>Cr2WO6 mag_43.lst</span></b>. Notice that the chemical space group
2459is tetragonal; although the effect is very small, the magnetic ordering will
2460reduce the chemical cell symmetry to match the magnetic symmetry. The analysis presented
2461here gives the proper subgroup needed for this description, <span class=SpellE>Pnnm</span>,
2462along with the transformation (<span class=SpellE>a<span class=GramE>,b,c</span></span>)+0,0,0.
2463In the present description, our constraints force the orthorhombic magnetic
2464structure to have the same metrics as a tetragonal description of the chemical
2465cell. This concludes this tutorial; you may wish to save the project.</p>
2466
2467</div>
2468
2469</body>
2470
2471</html>
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