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364 | Name="Table List 5"/> |
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365 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
366 | Name="Table List 6"/> |
---|
367 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
368 | Name="Table List 7"/> |
---|
369 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
370 | Name="Table List 8"/> |
---|
371 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
372 | Name="Table 3D effects 1"/> |
---|
373 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
374 | Name="Table 3D effects 2"/> |
---|
375 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
376 | Name="Table 3D effects 3"/> |
---|
377 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
378 | Name="Table Contemporary"/> |
---|
379 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
380 | Name="Table Elegant"/> |
---|
381 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
382 | Name="Table Professional"/> |
---|
383 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
384 | Name="Table Subtle 1"/> |
---|
385 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
386 | Name="Table Subtle 2"/> |
---|
387 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
388 | Name="Table Web 1"/> |
---|
389 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
390 | Name="Table Web 2"/> |
---|
391 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
392 | Name="Table Web 3"/> |
---|
393 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
394 | Name="Balloon Text"/> |
---|
395 | <w:LsdException Locked="false" Priority="59" Name="Table Grid"/> |
---|
396 | <w:LsdException Locked="false" SemiHidden="true" UnhideWhenUsed="true" |
---|
397 | Name="Table Theme"/> |
---|
398 | <w:LsdException Locked="false" SemiHidden="true" Name="Placeholder Text"/> |
---|
399 | <w:LsdException Locked="false" Priority="1" SemiHidden="true" QFormat="true" |
---|
400 | Name="No Spacing"/> |
---|
401 | <w:LsdException Locked="false" Priority="60" Name="Light Shading"/> |
---|
402 | <w:LsdException Locked="false" Priority="61" Name="Light List"/> |
---|
403 | <w:LsdException Locked="false" Priority="62" Name="Light Grid"/> |
---|
404 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1"/> |
---|
405 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2"/> |
---|
406 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1"/> |
---|
407 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2"/> |
---|
408 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1"/> |
---|
409 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2"/> |
---|
410 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3"/> |
---|
411 | <w:LsdException Locked="false" Priority="70" Name="Dark List"/> |
---|
412 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading"/> |
---|
413 | <w:LsdException Locked="false" Priority="72" Name="Colorful List"/> |
---|
414 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid"/> |
---|
415 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 1"/> |
---|
416 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 1"/> |
---|
417 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 1"/> |
---|
418 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 1"/> |
---|
419 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 1"/> |
---|
420 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 1"/> |
---|
421 | <w:LsdException Locked="false" SemiHidden="true" Name="Revision"/> |
---|
422 | <w:LsdException Locked="false" Priority="34" QFormat="true" |
---|
423 | Name="List Paragraph"/> |
---|
424 | <w:LsdException Locked="false" Priority="29" QFormat="true" Name="Quote"/> |
---|
425 | <w:LsdException Locked="false" Priority="30" QFormat="true" |
---|
426 | Name="Intense Quote"/> |
---|
427 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 1"/> |
---|
428 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 1"/> |
---|
429 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 1"/> |
---|
430 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 1"/> |
---|
431 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 1"/> |
---|
432 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 1"/> |
---|
433 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 1"/> |
---|
434 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 1"/> |
---|
435 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 2"/> |
---|
436 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 2"/> |
---|
437 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 2"/> |
---|
438 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 2"/> |
---|
439 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 2"/> |
---|
440 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 2"/> |
---|
441 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 2"/> |
---|
442 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 2"/> |
---|
443 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 2"/> |
---|
444 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 2"/> |
---|
445 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 2"/> |
---|
446 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 2"/> |
---|
447 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 2"/> |
---|
448 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 2"/> |
---|
449 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 3"/> |
---|
450 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 3"/> |
---|
451 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 3"/> |
---|
452 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 3"/> |
---|
453 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 3"/> |
---|
454 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 3"/> |
---|
455 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 3"/> |
---|
456 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 3"/> |
---|
457 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 3"/> |
---|
458 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 3"/> |
---|
459 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 3"/> |
---|
460 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 3"/> |
---|
461 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 3"/> |
---|
462 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 3"/> |
---|
463 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 4"/> |
---|
464 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 4"/> |
---|
465 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 4"/> |
---|
466 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 4"/> |
---|
467 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 4"/> |
---|
468 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 4"/> |
---|
469 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 4"/> |
---|
470 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 4"/> |
---|
471 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 4"/> |
---|
472 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 4"/> |
---|
473 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 4"/> |
---|
474 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 4"/> |
---|
475 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 4"/> |
---|
476 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 4"/> |
---|
477 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 5"/> |
---|
478 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 5"/> |
---|
479 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 5"/> |
---|
480 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 5"/> |
---|
481 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 5"/> |
---|
482 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 5"/> |
---|
483 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 5"/> |
---|
484 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 5"/> |
---|
485 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 5"/> |
---|
486 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 5"/> |
---|
487 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 5"/> |
---|
488 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 5"/> |
---|
489 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 5"/> |
---|
490 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 5"/> |
---|
491 | <w:LsdException Locked="false" Priority="60" Name="Light Shading Accent 6"/> |
---|
492 | <w:LsdException Locked="false" Priority="61" Name="Light List Accent 6"/> |
---|
493 | <w:LsdException Locked="false" Priority="62" Name="Light Grid Accent 6"/> |
---|
494 | <w:LsdException Locked="false" Priority="63" Name="Medium Shading 1 Accent 6"/> |
---|
495 | <w:LsdException Locked="false" Priority="64" Name="Medium Shading 2 Accent 6"/> |
---|
496 | <w:LsdException Locked="false" Priority="65" Name="Medium List 1 Accent 6"/> |
---|
497 | <w:LsdException Locked="false" Priority="66" Name="Medium List 2 Accent 6"/> |
---|
498 | <w:LsdException Locked="false" Priority="67" Name="Medium Grid 1 Accent 6"/> |
---|
499 | <w:LsdException Locked="false" Priority="68" Name="Medium Grid 2 Accent 6"/> |
---|
500 | <w:LsdException Locked="false" Priority="69" Name="Medium Grid 3 Accent 6"/> |
---|
501 | <w:LsdException Locked="false" Priority="70" Name="Dark List Accent 6"/> |
---|
502 | <w:LsdException Locked="false" Priority="71" Name="Colorful Shading Accent 6"/> |
---|
503 | <w:LsdException Locked="false" Priority="72" Name="Colorful List Accent 6"/> |
---|
504 | <w:LsdException Locked="false" Priority="73" Name="Colorful Grid Accent 6"/> |
---|
505 | <w:LsdException Locked="false" Priority="19" QFormat="true" |
---|
506 | Name="Subtle Emphasis"/> |
---|
507 | <w:LsdException Locked="false" Priority="21" QFormat="true" |
---|
508 | Name="Intense Emphasis"/> |
---|
509 | <w:LsdException Locked="false" Priority="31" QFormat="true" |
---|
510 | Name="Subtle Reference"/> |
---|
511 | <w:LsdException Locked="false" Priority="32" QFormat="true" |
---|
512 | Name="Intense Reference"/> |
---|
513 | <w:LsdException Locked="false" Priority="33" QFormat="true" Name="Book Title"/> |
---|
514 | <w:LsdException Locked="false" Priority="37" SemiHidden="true" |
---|
515 | UnhideWhenUsed="true" Name="Bibliography"/> |
---|
516 | <w:LsdException Locked="false" Priority="39" SemiHidden="true" |
---|
517 | UnhideWhenUsed="true" QFormat="true" Name="TOC Heading"/> |
---|
518 | <w:LsdException Locked="false" Priority="41" Name="Plain Table 1"/> |
---|
519 | <w:LsdException Locked="false" Priority="42" Name="Plain Table 2"/> |
---|
520 | <w:LsdException Locked="false" Priority="43" Name="Plain Table 3"/> |
---|
521 | <w:LsdException Locked="false" Priority="44" Name="Plain Table 4"/> |
---|
522 | <w:LsdException Locked="false" Priority="45" Name="Plain Table 5"/> |
---|
523 | <w:LsdException Locked="false" Priority="40" Name="Grid Table Light"/> |
---|
524 | <w:LsdException Locked="false" Priority="46" Name="Grid Table 1 Light"/> |
---|
525 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2"/> |
---|
526 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3"/> |
---|
527 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4"/> |
---|
528 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark"/> |
---|
529 | <w:LsdException Locked="false" Priority="51" Name="Grid Table 6 Colorful"/> |
---|
530 | <w:LsdException Locked="false" Priority="52" Name="Grid Table 7 Colorful"/> |
---|
531 | <w:LsdException Locked="false" Priority="46" |
---|
532 | Name="Grid Table 1 Light Accent 1"/> |
---|
533 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 1"/> |
---|
534 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 1"/> |
---|
535 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 1"/> |
---|
536 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 1"/> |
---|
537 | <w:LsdException Locked="false" Priority="51" |
---|
538 | Name="Grid Table 6 Colorful Accent 1"/> |
---|
539 | <w:LsdException Locked="false" Priority="52" |
---|
540 | Name="Grid Table 7 Colorful Accent 1"/> |
---|
541 | <w:LsdException Locked="false" Priority="46" |
---|
542 | Name="Grid Table 1 Light Accent 2"/> |
---|
543 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 2"/> |
---|
544 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 2"/> |
---|
545 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 2"/> |
---|
546 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 2"/> |
---|
547 | <w:LsdException Locked="false" Priority="51" |
---|
548 | Name="Grid Table 6 Colorful Accent 2"/> |
---|
549 | <w:LsdException Locked="false" Priority="52" |
---|
550 | Name="Grid Table 7 Colorful Accent 2"/> |
---|
551 | <w:LsdException Locked="false" Priority="46" |
---|
552 | Name="Grid Table 1 Light Accent 3"/> |
---|
553 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 3"/> |
---|
554 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 3"/> |
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555 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 3"/> |
---|
556 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 3"/> |
---|
557 | <w:LsdException Locked="false" Priority="51" |
---|
558 | Name="Grid Table 6 Colorful Accent 3"/> |
---|
559 | <w:LsdException Locked="false" Priority="52" |
---|
560 | Name="Grid Table 7 Colorful Accent 3"/> |
---|
561 | <w:LsdException Locked="false" Priority="46" |
---|
562 | Name="Grid Table 1 Light Accent 4"/> |
---|
563 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 4"/> |
---|
564 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 4"/> |
---|
565 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 4"/> |
---|
566 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 4"/> |
---|
567 | <w:LsdException Locked="false" Priority="51" |
---|
568 | Name="Grid Table 6 Colorful Accent 4"/> |
---|
569 | <w:LsdException Locked="false" Priority="52" |
---|
570 | Name="Grid Table 7 Colorful Accent 4"/> |
---|
571 | <w:LsdException Locked="false" Priority="46" |
---|
572 | Name="Grid Table 1 Light Accent 5"/> |
---|
573 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 5"/> |
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574 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 5"/> |
---|
575 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 5"/> |
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576 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 5"/> |
---|
577 | <w:LsdException Locked="false" Priority="51" |
---|
578 | Name="Grid Table 6 Colorful Accent 5"/> |
---|
579 | <w:LsdException Locked="false" Priority="52" |
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580 | Name="Grid Table 7 Colorful Accent 5"/> |
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581 | <w:LsdException Locked="false" Priority="46" |
---|
582 | Name="Grid Table 1 Light Accent 6"/> |
---|
583 | <w:LsdException Locked="false" Priority="47" Name="Grid Table 2 Accent 6"/> |
---|
584 | <w:LsdException Locked="false" Priority="48" Name="Grid Table 3 Accent 6"/> |
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585 | <w:LsdException Locked="false" Priority="49" Name="Grid Table 4 Accent 6"/> |
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586 | <w:LsdException Locked="false" Priority="50" Name="Grid Table 5 Dark Accent 6"/> |
---|
587 | <w:LsdException Locked="false" Priority="51" |
---|
588 | Name="Grid Table 6 Colorful Accent 6"/> |
---|
589 | <w:LsdException Locked="false" Priority="52" |
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590 | Name="Grid Table 7 Colorful Accent 6"/> |
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591 | <w:LsdException Locked="false" Priority="46" Name="List Table 1 Light"/> |
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592 | <w:LsdException Locked="false" Priority="47" Name="List Table 2"/> |
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593 | <w:LsdException Locked="false" Priority="48" Name="List Table 3"/> |
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594 | <w:LsdException Locked="false" Priority="49" Name="List Table 4"/> |
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595 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark"/> |
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596 | <w:LsdException Locked="false" Priority="51" Name="List Table 6 Colorful"/> |
---|
597 | <w:LsdException Locked="false" Priority="52" Name="List Table 7 Colorful"/> |
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598 | <w:LsdException Locked="false" Priority="46" |
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599 | Name="List Table 1 Light Accent 1"/> |
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600 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 1"/> |
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601 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 1"/> |
---|
602 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 1"/> |
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603 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 1"/> |
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604 | <w:LsdException Locked="false" Priority="51" |
---|
605 | Name="List Table 6 Colorful Accent 1"/> |
---|
606 | <w:LsdException Locked="false" Priority="52" |
---|
607 | Name="List Table 7 Colorful Accent 1"/> |
---|
608 | <w:LsdException Locked="false" Priority="46" |
---|
609 | Name="List Table 1 Light Accent 2"/> |
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610 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 2"/> |
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611 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 2"/> |
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612 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 2"/> |
---|
613 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 2"/> |
---|
614 | <w:LsdException Locked="false" Priority="51" |
---|
615 | Name="List Table 6 Colorful Accent 2"/> |
---|
616 | <w:LsdException Locked="false" Priority="52" |
---|
617 | Name="List Table 7 Colorful Accent 2"/> |
---|
618 | <w:LsdException Locked="false" Priority="46" |
---|
619 | Name="List Table 1 Light Accent 3"/> |
---|
620 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 3"/> |
---|
621 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 3"/> |
---|
622 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 3"/> |
---|
623 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 3"/> |
---|
624 | <w:LsdException Locked="false" Priority="51" |
---|
625 | Name="List Table 6 Colorful Accent 3"/> |
---|
626 | <w:LsdException Locked="false" Priority="52" |
---|
627 | Name="List Table 7 Colorful Accent 3"/> |
---|
628 | <w:LsdException Locked="false" Priority="46" |
---|
629 | Name="List Table 1 Light Accent 4"/> |
---|
630 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 4"/> |
---|
631 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 4"/> |
---|
632 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 4"/> |
---|
633 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 4"/> |
---|
634 | <w:LsdException Locked="false" Priority="51" |
---|
635 | Name="List Table 6 Colorful Accent 4"/> |
---|
636 | <w:LsdException Locked="false" Priority="52" |
---|
637 | Name="List Table 7 Colorful Accent 4"/> |
---|
638 | <w:LsdException Locked="false" Priority="46" |
---|
639 | Name="List Table 1 Light Accent 5"/> |
---|
640 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 5"/> |
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641 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 5"/> |
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642 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 5"/> |
---|
643 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 5"/> |
---|
644 | <w:LsdException Locked="false" Priority="51" |
---|
645 | Name="List Table 6 Colorful Accent 5"/> |
---|
646 | <w:LsdException Locked="false" Priority="52" |
---|
647 | Name="List Table 7 Colorful Accent 5"/> |
---|
648 | <w:LsdException Locked="false" Priority="46" |
---|
649 | Name="List Table 1 Light Accent 6"/> |
---|
650 | <w:LsdException Locked="false" Priority="47" Name="List Table 2 Accent 6"/> |
---|
651 | <w:LsdException Locked="false" Priority="48" Name="List Table 3 Accent 6"/> |
---|
652 | <w:LsdException Locked="false" Priority="49" Name="List Table 4 Accent 6"/> |
---|
653 | <w:LsdException Locked="false" Priority="50" Name="List Table 5 Dark Accent 6"/> |
---|
654 | <w:LsdException Locked="false" Priority="51" |
---|
655 | Name="List Table 6 Colorful Accent 6"/> |
---|
656 | <w:LsdException Locked="false" Priority="52" |
---|
657 | Name="List Table 7 Colorful Accent 6"/> |
---|
658 | </w:LatentStyles> |
---|
659 | </xml><![endif]--> |
---|
660 | <style> |
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661 | <!-- |
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662 | /* Font Definitions */ |
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663 | @font-face |
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664 | {font-family:Courier; |
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665 | panose-1:2 7 4 9 2 2 5 2 4 4; |
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666 | mso-font-charset:0; |
---|
667 | mso-generic-font-family:modern; |
---|
668 | mso-font-format:other; |
---|
669 | mso-font-pitch:fixed; |
---|
670 | mso-font-signature:3 0 0 0 1 0;} |
---|
671 | @font-face |
---|
672 | {font-family:"MS Mincho"; |
---|
673 | panose-1:2 2 6 9 4 2 5 8 3 4; |
---|
674 | mso-font-alt:"\FF2D\FF33 \660E\671D"; |
---|
675 | mso-font-charset:128; |
---|
676 | mso-generic-font-family:modern; |
---|
677 | mso-font-pitch:fixed; |
---|
678 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
---|
679 | @font-face |
---|
680 | {font-family:"MS Gothic"; |
---|
681 | panose-1:2 11 6 9 7 2 5 8 2 4; |
---|
682 | mso-font-alt:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
---|
683 | mso-font-charset:128; |
---|
684 | mso-generic-font-family:modern; |
---|
685 | mso-font-pitch:fixed; |
---|
686 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
---|
687 | @font-face |
---|
688 | {font-family:"Cambria Math"; |
---|
689 | panose-1:2 4 5 3 5 4 6 3 2 4; |
---|
690 | mso-font-charset:0; |
---|
691 | mso-generic-font-family:roman; |
---|
692 | mso-font-pitch:variable; |
---|
693 | mso-font-signature:-536870145 1107305727 0 0 415 0;} |
---|
694 | @font-face |
---|
695 | {font-family:Calibri; |
---|
696 | panose-1:2 15 5 2 2 2 4 3 2 4; |
---|
697 | mso-font-charset:0; |
---|
698 | mso-generic-font-family:swiss; |
---|
699 | mso-font-pitch:variable; |
---|
700 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
---|
701 | @font-face |
---|
702 | {font-family:Cambria; |
---|
703 | panose-1:2 4 5 3 5 4 6 3 2 4; |
---|
704 | mso-font-charset:0; |
---|
705 | mso-generic-font-family:roman; |
---|
706 | mso-font-pitch:variable; |
---|
707 | mso-font-signature:-536870145 1073743103 0 0 415 0;} |
---|
708 | @font-face |
---|
709 | {font-family:"Lucida Grande"; |
---|
710 | mso-font-alt:"Times New Roman"; |
---|
711 | mso-font-charset:0; |
---|
712 | mso-generic-font-family:auto; |
---|
713 | mso-font-pitch:variable; |
---|
714 | mso-font-signature:0 1342218751 0 0 447 0;} |
---|
715 | @font-face |
---|
716 | {font-family:"\@MS Gothic"; |
---|
717 | panose-1:2 11 6 9 7 2 5 8 2 4; |
---|
718 | mso-font-charset:128; |
---|
719 | mso-generic-font-family:modern; |
---|
720 | mso-font-pitch:fixed; |
---|
721 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
---|
722 | @font-face |
---|
723 | {font-family:"\@MS Mincho"; |
---|
724 | panose-1:2 2 6 9 4 2 5 8 3 4; |
---|
725 | mso-font-charset:128; |
---|
726 | mso-generic-font-family:modern; |
---|
727 | mso-font-pitch:fixed; |
---|
728 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
---|
729 | /* Style Definitions */ |
---|
730 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
---|
731 | {mso-style-unhide:no; |
---|
732 | mso-style-qformat:yes; |
---|
733 | mso-style-parent:""; |
---|
734 | margin:0in; |
---|
735 | margin-bottom:.0001pt; |
---|
736 | mso-pagination:widow-orphan; |
---|
737 | font-size:12.0pt; |
---|
738 | mso-bidi-font-size:10.0pt; |
---|
739 | font-family:"Times New Roman",serif; |
---|
740 | mso-fareast-font-family:"MS Mincho"; |
---|
741 | mso-fareast-language:JA;} |
---|
742 | h1 |
---|
743 | {mso-style-priority:9; |
---|
744 | mso-style-unhide:no; |
---|
745 | mso-style-qformat:yes; |
---|
746 | mso-style-link:"Heading 1 Char"; |
---|
747 | mso-style-next:Normal; |
---|
748 | margin-top:24.0pt; |
---|
749 | margin-right:0in; |
---|
750 | margin-bottom:0in; |
---|
751 | margin-left:0in; |
---|
752 | margin-bottom:.0001pt; |
---|
753 | mso-pagination:widow-orphan lines-together; |
---|
754 | page-break-after:avoid; |
---|
755 | mso-outline-level:1; |
---|
756 | font-size:18.0pt; |
---|
757 | mso-bidi-font-size:16.0pt; |
---|
758 | font-family:"Times New Roman",serif; |
---|
759 | mso-fareast-font-family:"MS Gothic"; |
---|
760 | mso-font-kerning:0pt; |
---|
761 | mso-fareast-language:JA; |
---|
762 | font-weight:bold;} |
---|
763 | h2 |
---|
764 | {mso-style-noshow:yes; |
---|
765 | mso-style-priority:9; |
---|
766 | mso-style-qformat:yes; |
---|
767 | mso-style-link:"Heading 2 Char"; |
---|
768 | mso-style-next:Normal; |
---|
769 | margin-top:10.0pt; |
---|
770 | margin-right:0in; |
---|
771 | margin-bottom:0in; |
---|
772 | margin-left:0in; |
---|
773 | margin-bottom:.0001pt; |
---|
774 | mso-pagination:widow-orphan lines-together; |
---|
775 | page-break-after:avoid; |
---|
776 | mso-outline-level:2; |
---|
777 | font-size:13.0pt; |
---|
778 | font-family:"Calibri",sans-serif; |
---|
779 | mso-fareast-font-family:"MS Gothic"; |
---|
780 | color:#4F81BD; |
---|
781 | mso-fareast-language:JA; |
---|
782 | font-weight:bold;} |
---|
783 | a:link, span.MsoHyperlink |
---|
784 | {mso-style-noshow:yes; |
---|
785 | mso-style-priority:99; |
---|
786 | color:blue; |
---|
787 | mso-themecolor:hyperlink; |
---|
788 | text-decoration:underline; |
---|
789 | text-underline:single;} |
---|
790 | a:visited, span.MsoHyperlinkFollowed |
---|
791 | {mso-style-noshow:yes; |
---|
792 | mso-style-priority:99; |
---|
793 | color:purple; |
---|
794 | mso-themecolor:followedhyperlink; |
---|
795 | text-decoration:underline; |
---|
796 | text-underline:single;} |
---|
797 | p |
---|
798 | {mso-style-noshow:yes; |
---|
799 | mso-style-priority:99; |
---|
800 | mso-margin-top-alt:auto; |
---|
801 | margin-right:0in; |
---|
802 | mso-margin-bottom-alt:auto; |
---|
803 | margin-left:0in; |
---|
804 | mso-pagination:widow-orphan; |
---|
805 | font-size:12.0pt; |
---|
806 | font-family:"Times New Roman",serif; |
---|
807 | mso-fareast-font-family:"Times New Roman"; |
---|
808 | mso-fareast-theme-font:minor-fareast;} |
---|
809 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
---|
810 | {mso-style-noshow:yes; |
---|
811 | mso-style-priority:99; |
---|
812 | mso-style-link:"Balloon Text Char"; |
---|
813 | margin:0in; |
---|
814 | margin-bottom:.0001pt; |
---|
815 | mso-pagination:widow-orphan; |
---|
816 | font-size:9.0pt; |
---|
817 | font-family:"Lucida Grande"; |
---|
818 | mso-fareast-font-family:"MS Mincho"; |
---|
819 | mso-fareast-language:JA;} |
---|
820 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
---|
821 | {mso-style-noshow:yes; |
---|
822 | mso-style-priority:34; |
---|
823 | mso-style-unhide:no; |
---|
824 | mso-style-qformat:yes; |
---|
825 | margin-top:0in; |
---|
826 | margin-right:0in; |
---|
827 | margin-bottom:0in; |
---|
828 | margin-left:.5in; |
---|
829 | margin-bottom:.0001pt; |
---|
830 | mso-add-space:auto; |
---|
831 | mso-pagination:widow-orphan; |
---|
832 | font-size:12.0pt; |
---|
833 | mso-bidi-font-size:10.0pt; |
---|
834 | font-family:"Times New Roman",serif; |
---|
835 | mso-fareast-font-family:"MS Mincho"; |
---|
836 | mso-fareast-language:JA;} |
---|
837 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
---|
838 | {mso-style-noshow:yes; |
---|
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 | mso-bidi-font-size:10.0pt; |
---|
852 | font-family:"Times New Roman",serif; |
---|
853 | mso-fareast-font-family:"MS Mincho"; |
---|
854 | mso-fareast-language:JA;} |
---|
855 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
---|
856 | {mso-style-noshow:yes; |
---|
857 | mso-style-priority:34; |
---|
858 | mso-style-unhide:no; |
---|
859 | mso-style-qformat:yes; |
---|
860 | mso-style-type:export-only; |
---|
861 | margin-top:0in; |
---|
862 | margin-right:0in; |
---|
863 | margin-bottom:0in; |
---|
864 | margin-left:.5in; |
---|
865 | margin-bottom:.0001pt; |
---|
866 | mso-add-space:auto; |
---|
867 | mso-pagination:widow-orphan; |
---|
868 | font-size:12.0pt; |
---|
869 | mso-bidi-font-size:10.0pt; |
---|
870 | font-family:"Times New Roman",serif; |
---|
871 | mso-fareast-font-family:"MS Mincho"; |
---|
872 | mso-fareast-language:JA;} |
---|
873 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
---|
874 | {mso-style-noshow:yes; |
---|
875 | mso-style-priority:34; |
---|
876 | mso-style-unhide:no; |
---|
877 | mso-style-qformat:yes; |
---|
878 | mso-style-type:export-only; |
---|
879 | margin-top:0in; |
---|
880 | margin-right:0in; |
---|
881 | margin-bottom:0in; |
---|
882 | margin-left:.5in; |
---|
883 | margin-bottom:.0001pt; |
---|
884 | mso-add-space:auto; |
---|
885 | mso-pagination:widow-orphan; |
---|
886 | font-size:12.0pt; |
---|
887 | mso-bidi-font-size:10.0pt; |
---|
888 | font-family:"Times New Roman",serif; |
---|
889 | mso-fareast-font-family:"MS Mincho"; |
---|
890 | mso-fareast-language:JA;} |
---|
891 | span.Heading1Char |
---|
892 | {mso-style-name:"Heading 1 Char"; |
---|
893 | mso-style-priority:9; |
---|
894 | mso-style-unhide:no; |
---|
895 | mso-style-locked:yes; |
---|
896 | mso-style-parent:""; |
---|
897 | mso-style-link:"Heading 1"; |
---|
898 | mso-ansi-font-size:18.0pt; |
---|
899 | mso-bidi-font-size:16.0pt; |
---|
900 | font-family:"Times New Roman",serif; |
---|
901 | mso-ascii-font-family:"Times New Roman"; |
---|
902 | mso-fareast-font-family:"MS Gothic"; |
---|
903 | mso-hansi-font-family:"Times New Roman"; |
---|
904 | mso-bidi-font-family:"Times New Roman"; |
---|
905 | mso-fareast-language:JA; |
---|
906 | font-weight:bold;} |
---|
907 | span.Heading2Char |
---|
908 | {mso-style-name:"Heading 2 Char"; |
---|
909 | mso-style-noshow:yes; |
---|
910 | mso-style-priority:9; |
---|
911 | mso-style-unhide:no; |
---|
912 | mso-style-locked:yes; |
---|
913 | mso-style-parent:""; |
---|
914 | mso-style-link:"Heading 2"; |
---|
915 | mso-ansi-font-size:13.0pt; |
---|
916 | mso-bidi-font-size:13.0pt; |
---|
917 | font-family:"Calibri",sans-serif; |
---|
918 | mso-ascii-font-family:Calibri; |
---|
919 | mso-fareast-font-family:"MS Gothic"; |
---|
920 | mso-hansi-font-family:Calibri; |
---|
921 | mso-bidi-font-family:"Times New Roman"; |
---|
922 | color:#4F81BD; |
---|
923 | font-weight:bold;} |
---|
924 | p.msonormal0, li.msonormal0, div.msonormal0 |
---|
925 | {mso-style-name:msonormal; |
---|
926 | mso-style-noshow:yes; |
---|
927 | mso-style-priority:99; |
---|
928 | mso-style-unhide:no; |
---|
929 | mso-margin-top-alt:auto; |
---|
930 | margin-right:0in; |
---|
931 | mso-margin-bottom-alt:auto; |
---|
932 | margin-left:0in; |
---|
933 | mso-pagination:widow-orphan; |
---|
934 | font-size:12.0pt; |
---|
935 | font-family:"Times New Roman",serif; |
---|
936 | mso-fareast-font-family:"Times New Roman"; |
---|
937 | mso-fareast-theme-font:minor-fareast;} |
---|
938 | span.BalloonTextChar |
---|
939 | {mso-style-name:"Balloon Text Char"; |
---|
940 | mso-style-noshow:yes; |
---|
941 | mso-style-priority:99; |
---|
942 | mso-style-unhide:no; |
---|
943 | mso-style-locked:yes; |
---|
944 | mso-style-parent:""; |
---|
945 | mso-style-link:"Balloon Text"; |
---|
946 | mso-ansi-font-size:9.0pt; |
---|
947 | mso-bidi-font-size:9.0pt; |
---|
948 | font-family:"Lucida Grande"; |
---|
949 | mso-ascii-font-family:"Lucida Grande"; |
---|
950 | mso-hansi-font-family:"Lucida Grande"; |
---|
951 | mso-bidi-font-family:"Lucida Grande";} |
---|
952 | .MsoChpDefault |
---|
953 | {mso-style-type:export-only; |
---|
954 | mso-default-props:yes; |
---|
955 | font-size:10.0pt; |
---|
956 | mso-ansi-font-size:10.0pt; |
---|
957 | mso-bidi-font-size:10.0pt; |
---|
958 | font-family:"Cambria",serif; |
---|
959 | mso-ascii-font-family:Cambria; |
---|
960 | mso-fareast-font-family:"MS Mincho"; |
---|
961 | mso-hansi-font-family:Cambria;} |
---|
962 | @page WordSection1 |
---|
963 | {size:8.5in 11.0in; |
---|
964 | margin:1.0in 1.25in 1.0in 1.25in; |
---|
965 | mso-header-margin:.5in; |
---|
966 | mso-footer-margin:.5in; |
---|
967 | mso-paper-source:0;} |
---|
968 | div.WordSection1 |
---|
969 | {page:WordSection1;} |
---|
970 | /* List Definitions */ |
---|
971 | @list l0 |
---|
972 | {mso-list-id:177306416; |
---|
973 | mso-list-type:hybrid; |
---|
974 | mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
---|
975 | @list l0:level1 |
---|
976 | {mso-level-tab-stop:none; |
---|
977 | mso-level-number-position:left; |
---|
978 | text-indent:-.25in;} |
---|
979 | @list l0:level2 |
---|
980 | {mso-level-number-format:alpha-lower; |
---|
981 | mso-level-tab-stop:none; |
---|
982 | mso-level-number-position:left; |
---|
983 | text-indent:-.25in;} |
---|
984 | @list l0:level3 |
---|
985 | {mso-level-number-format:roman-lower; |
---|
986 | mso-level-tab-stop:none; |
---|
987 | mso-level-number-position:right; |
---|
988 | text-indent:-9.0pt;} |
---|
989 | @list l0:level4 |
---|
990 | {mso-level-tab-stop:none; |
---|
991 | mso-level-number-position:left; |
---|
992 | text-indent:-.25in;} |
---|
993 | @list l0:level5 |
---|
994 | {mso-level-number-format:alpha-lower; |
---|
995 | mso-level-tab-stop:none; |
---|
996 | mso-level-number-position:left; |
---|
997 | text-indent:-.25in;} |
---|
998 | @list l0:level6 |
---|
999 | {mso-level-number-format:roman-lower; |
---|
1000 | mso-level-tab-stop:none; |
---|
1001 | mso-level-number-position:right; |
---|
1002 | text-indent:-9.0pt;} |
---|
1003 | @list l0:level7 |
---|
1004 | {mso-level-tab-stop:none; |
---|
1005 | mso-level-number-position:left; |
---|
1006 | text-indent:-.25in;} |
---|
1007 | @list l0:level8 |
---|
1008 | {mso-level-number-format:alpha-lower; |
---|
1009 | mso-level-tab-stop:none; |
---|
1010 | mso-level-number-position:left; |
---|
1011 | text-indent:-.25in;} |
---|
1012 | @list l0:level9 |
---|
1013 | {mso-level-number-format:roman-lower; |
---|
1014 | mso-level-tab-stop:none; |
---|
1015 | mso-level-number-position:right; |
---|
1016 | text-indent:-9.0pt;} |
---|
1017 | @list l1 |
---|
1018 | {mso-list-id:257300979; |
---|
1019 | mso-list-type:hybrid; |
---|
1020 | mso-list-template-ids:-1964622610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
---|
1021 | @list l1:level1 |
---|
1022 | {mso-level-tab-stop:none; |
---|
1023 | mso-level-number-position:left; |
---|
1024 | text-indent:-.25in;} |
---|
1025 | @list l1:level2 |
---|
1026 | {mso-level-number-format:alpha-lower; |
---|
1027 | mso-level-tab-stop:none; |
---|
1028 | mso-level-number-position:left; |
---|
1029 | text-indent:-.25in;} |
---|
1030 | @list l1:level3 |
---|
1031 | {mso-level-number-format:roman-lower; |
---|
1032 | mso-level-tab-stop:none; |
---|
1033 | mso-level-number-position:right; |
---|
1034 | text-indent:-9.0pt;} |
---|
1035 | @list l1:level4 |
---|
1036 | {mso-level-tab-stop:none; |
---|
1037 | mso-level-number-position:left; |
---|
1038 | text-indent:-.25in;} |
---|
1039 | @list l1:level5 |
---|
1040 | {mso-level-number-format:alpha-lower; |
---|
1041 | mso-level-tab-stop:none; |
---|
1042 | mso-level-number-position:left; |
---|
1043 | text-indent:-.25in;} |
---|
1044 | @list l1:level6 |
---|
1045 | {mso-level-number-format:roman-lower; |
---|
1046 | mso-level-tab-stop:none; |
---|
1047 | mso-level-number-position:right; |
---|
1048 | text-indent:-9.0pt;} |
---|
1049 | @list l1:level7 |
---|
1050 | {mso-level-tab-stop:none; |
---|
1051 | mso-level-number-position:left; |
---|
1052 | text-indent:-.25in;} |
---|
1053 | @list l1:level8 |
---|
1054 | {mso-level-number-format:alpha-lower; |
---|
1055 | mso-level-tab-stop:none; |
---|
1056 | mso-level-number-position:left; |
---|
1057 | text-indent:-.25in;} |
---|
1058 | @list l1:level9 |
---|
1059 | {mso-level-number-format:roman-lower; |
---|
1060 | mso-level-tab-stop:none; |
---|
1061 | mso-level-number-position:right; |
---|
1062 | text-indent:-9.0pt;} |
---|
1063 | @list l2 |
---|
1064 | {mso-list-id:321734847; |
---|
1065 | mso-list-type:hybrid; |
---|
1066 | mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
---|
1067 | @list l2:level1 |
---|
1068 | {mso-level-tab-stop:none; |
---|
1069 | mso-level-number-position:left; |
---|
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 | text-indent:-.25in;} |
---|
1076 | @list l2:level3 |
---|
1077 | {mso-level-number-format:roman-lower; |
---|
1078 | mso-level-tab-stop:none; |
---|
1079 | mso-level-number-position:right; |
---|
1080 | text-indent:-9.0pt;} |
---|
1081 | @list l2:level4 |
---|
1082 | {mso-level-tab-stop:none; |
---|
1083 | mso-level-number-position:left; |
---|
1084 | text-indent:-.25in;} |
---|
1085 | @list l2:level5 |
---|
1086 | {mso-level-number-format:alpha-lower; |
---|
1087 | mso-level-tab-stop:none; |
---|
1088 | mso-level-number-position:left; |
---|
1089 | text-indent:-.25in;} |
---|
1090 | @list l2:level6 |
---|
1091 | {mso-level-number-format:roman-lower; |
---|
1092 | mso-level-tab-stop:none; |
---|
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1383 | |
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1384 | <div class=WordSection1> |
---|
1385 | |
---|
1386 | <h1>Sequential refinement of multiple datasets CuCr<sub>2</sub>O<sub>4</sub> |
---|
1387 | from 7K to 300K</h1> |
---|
1388 | |
---|
1389 | <p class=MsoNormal><o:p> </o:p></p> |
---|
1390 | |
---|
1391 | <p class=MsoNormal>Sequential refinement is a way to fit a series of datasets |
---|
1392 | with a set of closely related models that evolve over the course of the |
---|
1393 | measurements.<span style='mso-spacerun:yes'> </span>Sequential refinements can |
---|
1394 | be performed in two different ways: </p> |
---|
1395 | <blockquote><DL> |
---|
1396 | <DT>A: Where the resulting parameters after refinement with a |
---|
1397 | histogram are used as the starting point for the next histogram. |
---|
1398 | </DT><DD>When this mode is used, the same parameters must be |
---|
1399 | varied in each histogram (phase-based parameters, including |
---|
1400 | those in the phase/data tab are forced to be the same, since |
---|
1401 | there is only one set of these.) This is commonly used for an |
---|
1402 | initial refinement. |
---|
1403 | </DD> |
---|
1404 | <DT>B: Where parameters are not copied between histograms. |
---|
1405 | </DT><DD>When this is done, the phase-based parameters from |
---|
1406 | refinement with each histogram are still used as the |
---|
1407 | starting point for the next, but histogram parameters may |
---|
1408 | start all at the same place or may be started at different |
---|
1409 | values, for example to continue a previous sequential |
---|
1410 | refinement to convergence or with more parameters. Note that |
---|
1411 | in this case different sets of parameters may be refined for |
---|
1412 | each histogram. |
---|
1413 | </DD> |
---|
1414 | <DL></blockquote> |
---|
1415 | |
---|
1416 | <p class=MsoNormal>In this example, we will fit a temperature series. Note that |
---|
1417 | it is also possible to fit a temperature series as a combined refinement and, |
---|
1418 | as will be seen, one can still deal with thermal expansion (using the |
---|
1419 | Hydrostatic/Elastic strain terms), but a combined refinement would average the |
---|
1420 | atomic parameters across all temperatures. A sequential refinement allows each |
---|
1421 | histogram to have differing atomic parameters; their variation with temperature |
---|
1422 | might be of interest. Likewise, the parameters on the phase/data tab, |
---|
1423 | such as size/microstrain coefficients, phase fractions, are also |
---|
1424 | allowed to be different for each histogram, if varied.</p> |
---|
1425 | |
---|
1426 | <p class=MsoNormal><o:p> </o:p></p> |
---|
1427 | |
---|
1428 | <p class=MsoNormal>This example assumes that one is already familiar with use |
---|
1429 | of GSAS-II for simple refinements and have started GSAS-II without a project.</p> |
---|
1430 | Note that most of the screen images shown in this tutorial |
---|
1431 | are taken from GSAS-II running on a Mac OS X machine; these |
---|
1432 | illustrate that the menus are not located on the data tree or data |
---|
1433 | editing windows. </p> |
---|
1434 | |
---|
1435 | <h1>Step 1: Fit a single temperature. </h1> |
---|
1436 | |
---|
1437 | <p class=MsoNormal><o:p> </o:p></p> |
---|
1438 | |
---|
1439 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1440 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
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1441 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shapetype |
---|
1442 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
---|
1443 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
---|
1444 | <v:stroke joinstyle="miter"/> |
---|
1445 | <v:formulas> |
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1446 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
---|
1447 | <v:f eqn="sum @0 1 0"/> |
---|
1448 | <v:f eqn="sum 0 0 @1"/> |
---|
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---|
1450 | <v:f eqn="prod @3 21600 pixelWidth"/> |
---|
1451 | <v:f eqn="prod @3 21600 pixelHeight"/> |
---|
1452 | <v:f eqn="sum @0 0 1"/> |
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1453 | <v:f eqn="prod @6 1 2"/> |
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1454 | <v:f eqn="prod @7 21600 pixelWidth"/> |
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1455 | <v:f eqn="sum @8 21600 0"/> |
---|
1456 | <v:f eqn="prod @7 21600 pixelHeight"/> |
---|
1457 | <v:f eqn="sum @10 21600 0"/> |
---|
1458 | </v:formulas> |
---|
1459 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
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1460 | <o:lock v:ext="edit" aspectratio="t"/> |
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---|
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1466 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
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1467 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
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1468 | mso-position-vertical-relative:margin;mso-width-percent:0; |
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1469 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
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1470 | <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/> |
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1471 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
1472 | </v:shape><![endif]--><![if !vml]><img width=271 height=93 |
---|
1473 | src="SequentialTutorial_files/image008.jpg" align=right hspace=12 v:shapes="Picture_x0020_1"><![endif]>Use |
---|
1474 | the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1475 | mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu item</span></b> |
---|
1476 | to read the phase information </p> |
---|
1477 | |
---|
1478 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1479 | |
---|
1480 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
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1481 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
1482 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>In |
---|
1483 | the file browser dialog window that is created, <span style='mso-bidi-font-weight: |
---|
1484 | bold'>change the file type from<b> </b></span><b><span style='font-family: |
---|
1485 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
1486 | major-latin'>CIF file</span> </b><span style='mso-bidi-font-weight:bold'>to<b> |
---|
1487 | </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1488 | major-latin;mso-hansi-theme-font:major-latin'>zip archive</span></b> and <span |
---|
1489 | style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span |
---|
1490 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1491 | mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight: |
---|
1492 | bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight: |
---|
1493 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1494 | major-latin;mso-hansi-theme-font:major-latin'>SeqRefine/data</span></b>). |
---|
1495 | Another dialog window will be created showing all the files in the zip archive. |
---|
1496 | To simplify the view to only show the phase files, type <b style='mso-bidi-font-weight: |
---|
1497 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1498 | major-latin;mso-hansi-theme-font:major-latin'>cif</span></b> (or <b |
---|
1499 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1500 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b> |
---|
1501 | case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select |
---|
1502 | the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1503 | major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> </b><span |
---|
1504 | style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span |
---|
1505 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1506 | mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight: |
---|
1507 | bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1508 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. |
---|
1509 | </p> |
---|
1510 | |
---|
1511 | <p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the |
---|
1512 | CuO.cif already exist, you will be asked to OK overwriting them.)</p> |
---|
1513 | |
---|
1514 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1515 | |
---|
1516 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1517 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
1518 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You |
---|
1519 | will be asked sequentially for the name for each phase. The defaults (<b |
---|
1520 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1521 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b> |
---|
1522 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1523 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>) |
---|
1524 | are fine, so <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1525 | major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span |
---|
1526 | style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span |
---|
1527 | style='mso-spacerun:yes'> </span></p> |
---|
1528 | |
---|
1529 | <p class=MsoNormal><o:p> </o:p></p> |
---|
1530 | |
---|
1531 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1532 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
1533 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
---|
1534 | id="Picture_x0020_21" o:spid="_x0000_s1045" type="#_x0000_t75" style='position:absolute; |
---|
1535 | left:0;text-align:left;margin-left:161.8pt;margin-top:0;width:213pt;height:89pt; |
---|
1536 | z-index:251675648;visibility:visible;mso-wrap-style:square; |
---|
1537 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
1538 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1539 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
1540 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
---|
1541 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
1542 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
1543 | <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/> |
---|
1544 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
1545 | </v:shape><![endif]--><![if !vml]><img width=284 height=119 |
---|
1546 | src="SequentialTutorial_files/image032.jpg" align=right hspace=12 v:shapes="Picture_x0020_21"><![endif]><span |
---|
1547 | style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight: |
---|
1548 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1549 | major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span |
---|
1550 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1551 | mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b> |
---|
1552 | to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b> |
---|
1553 | </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1554 | major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span |
---|
1555 | style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span |
---|
1556 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1557 | mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight: |
---|
1558 | bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1559 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> |
---|
1560 | (use of the filter can again be helpful) and <span style='mso-bidi-font-weight: |
---|
1561 | bold'>press<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1562 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. |
---|
1563 | </p> |
---|
1564 | |
---|
1565 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape |
---|
1566 | id="Picture_x0020_3" o:spid="_x0000_s1044" type="#_x0000_t75" style='position:absolute; |
---|
1567 | left:0;text-align:left;margin-left:36pt;margin-top:0;width:161.7pt;height:157.3pt; |
---|
1568 | z-index:251676672;visibility:visible;mso-wrap-style:square; |
---|
1569 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
1570 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1571 | mso-wrap-distance-bottom:0;mso-position-horizontal:absolute; |
---|
1572 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
---|
1573 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
---|
1574 | mso-width-relative:page;mso-height-relative:page'> |
---|
1575 | <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/> |
---|
1576 | <w:wrap type="topAndBottom"/> |
---|
1577 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
---|
1578 | <table cellpadding=0 cellspacing=0> |
---|
1579 | <tr> |
---|
1580 | <td width=48 height=0></td> |
---|
1581 | </tr> |
---|
1582 | <tr> |
---|
1583 | <td></td> |
---|
1584 | <td><img width=216 height=210 src="SequentialTutorial_files/image042.png" |
---|
1585 | v:shapes="Picture_x0020_3"></td> |
---|
1586 | </tr> |
---|
1587 | </table> |
---|
1588 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
---|
1589 | style='mso-ignore:vglayout' clear=ALL> |
---|
1590 | You will be shown the first few lines from the file. Confirm that the selected |
---|
1591 | file is correct by <span style='mso-bidi-font-weight:bold'>pressing<b> </b></span><b><span |
---|
1592 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1593 | mso-hansi-theme-font:major-latin'>OK</span>.</b> </p> |
---|
1594 | |
---|
1595 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1596 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_i1057" |
---|
1597 | type="#_x0000_t75" style='width:237.75pt;height:125.25pt;visibility:visible; |
---|
1598 | mso-wrap-style:square'> |
---|
1599 | <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/> |
---|
1600 | </v:shape><![endif]--><![if !vml]><img width=317 height=167 |
---|
1601 | src="SequentialTutorial_files/image051.png" v:shapes="Picture_x0020_1"><![endif]></span></p> |
---|
1602 | |
---|
1603 | <p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file |
---|
1604 | with the matching name (<b style='mso-bidi-font-weight:normal'><span |
---|
1605 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1606 | mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p> |
---|
1607 | |
---|
1608 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1609 | |
---|
1610 | <a name="step1-5"></a> |
---|
1611 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1612 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
---|
1613 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Map |
---|
1614 | the phases to the data: After reading in the dataset, a window used to select |
---|
1615 | phases is shown. <span style='mso-bidi-font-weight:bold'>Select both phases and |
---|
1616 | press<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1617 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span |
---|
1618 | style='mso-spacerun:yes'> </span></p> |
---|
1619 | |
---|
1620 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1621 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" o:spid="_x0000_i1056" |
---|
1622 | type="#_x0000_t75" style='width:176.25pt;height:146.25pt;visibility:visible; |
---|
1623 | mso-wrap-style:square'> |
---|
1624 | <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/> |
---|
1625 | </v:shape><![endif]--><![if !vml]><img width=235 height=195 |
---|
1626 | src="SequentialTutorial_files/image055.png" v:shapes="Picture_x0020_2"><![endif]></span></p> |
---|
1627 | |
---|
1628 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1629 | |
---|
1630 | <a name="constraint"></a> |
---|
1631 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1632 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span |
---|
1633 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
---|
1634 | id="Picture_x0020_4" o:spid="_x0000_s1043" type="#_x0000_t75" style='position:absolute; |
---|
1635 | left:0;text-align:left;margin-left:199.05pt;margin-top:0;width:250.25pt; |
---|
1636 | height:127.15pt;z-index:251677696;visibility:visible;mso-wrap-style:square; |
---|
1637 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
1638 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1639 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
1640 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
---|
1641 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
1642 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
1643 | <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/> |
---|
1644 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
1645 | </v:shape><![endif]--><![if !vml]><img width=334 height=170 |
---|
1646 | src="SequentialTutorial_files/image057.png" align=right hspace=12 v:shapes="Picture_x0020_4"><![endif]>We |
---|
1647 | want to fit the lattice parameters, background, and a phase fraction |
---|
1648 | initially.<span style='mso-spacerun:yes'> </span>To illustrate how constraints |
---|
1649 | are used, we will refine both phase fractions, but constrain their sum to be |
---|
1650 | one. (A simpler alternate approach would be to refine only a single |
---|
1651 | phase fraction.) |
---|
1652 | To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on |
---|
1653 | the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1654 | major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> </b><span |
---|
1655 | style='mso-bidi-font-weight:bold'>item</span> in the data tree. Then |
---|
1656 | click on the <b>Histogram/Phase</b> tab in the data editing |
---|
1657 | window. Then in the <b><span |
---|
1658 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1659 | mso-hansi-theme-font:major-latin'>Edit Constr.</span> </b><span |
---|
1660 | style='mso-bidi-font-weight:bold'>menu<span style='mso-spacerun:yes'> |
---|
1661 | <span style='mso-bidi-font-weight:bold'>click on |
---|
1662 | the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1663 | major-latin;mso-hansi-theme-font:major-latin'>Edit Constr/Add |
---|
1664 | constraint equation</span></b><span style='mso-bidi-font-weight: |
---|
1665 | bold'> menu item<b>.</b></span></p> |
---|
1666 | |
---|
1667 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1668 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1055" |
---|
1669 | type="#_x0000_t75" style='width:78pt;height:54pt;visibility:visible; |
---|
1670 | mso-wrap-style:square'> |
---|
1671 | <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/> |
---|
1672 | </v:shape><![endif]--><![if !vml]><img width=104 height=72 |
---|
1673 | src="SequentialTutorial_files/image099.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span |
---|
1674 | style='mso-spacerun:yes'> </span></p> |
---|
1675 | |
---|
1676 | <p class=MsoListParagraphCxSpMiddle>In the next window use a <b |
---|
1677 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1678 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b> |
---|
1679 | of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1680 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b> |
---|
1681 | to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select |
---|
1682 | the phase fraction for the first phase<b> </b></span><b><span style='font-family: |
---|
1683 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
1684 | major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight: |
---|
1685 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1686 | major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span |
---|
1687 | style='font-family:Courier'>,</span> would work too) </p> |
---|
1688 | |
---|
1689 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1690 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1054" |
---|
1691 | type="#_x0000_t75" style='width:327.75pt;height:129pt;visibility:visible; |
---|
1692 | mso-wrap-style:square'> |
---|
1693 | <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/> |
---|
1694 | </v:shape><![endif]--><![if !vml]><img width=437 height=172 |
---|
1695 | src="SequentialTutorial_files/image101.png" v:shapes="Picture_x0020_8"><![endif]></span><span |
---|
1696 | style='mso-spacerun:yes'> </span></p> |
---|
1697 | |
---|
1698 | <p class=MsoListParagraphCxSpMiddle>In the next window, either <span |
---|
1699 | style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span |
---|
1700 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1701 | mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span |
---|
1702 | style='font-family:Courier'>)</span></b><span style='font-family:"Cambria",serif; |
---|
1703 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select |
---|
1704 | all phases (</span><b style='mso-bidi-font-weight:normal'><span |
---|
1705 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1706 | mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family: |
---|
1707 | "Cambria",serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p> |
---|
1708 | |
---|
1709 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1710 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053" |
---|
1711 | type="#_x0000_t75" style='width:338.25pt;height:129.75pt;visibility:visible; |
---|
1712 | mso-wrap-style:square'> |
---|
1713 | <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/> |
---|
1714 | </v:shape><![endif]--><![if !vml]><img width=451 height=173 |
---|
1715 | src="SequentialTutorial_files/image106.png" v:shapes="Picture_x0020_10"><![endif]></span><span |
---|
1716 | style='font-family:"Cambria",serif'><o:p></o:p></span></p> |
---|
1717 | |
---|
1718 | <p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which |
---|
1719 | forces the sum to be 1. (If the desired sum was different or different |
---|
1720 | multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span |
---|
1721 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1722 | mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p> |
---|
1723 | |
---|
1724 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1725 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1052" |
---|
1726 | type="#_x0000_t75" style='width:254.25pt;height:129pt;visibility:visible; |
---|
1727 | mso-wrap-style:square'> |
---|
1728 | <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/> |
---|
1729 | </v:shape><![endif]--><![if !vml]><img width=339 height=172 |
---|
1730 | src="SequentialTutorial_files/image107.png" v:shapes="Picture_x0020_11"><![endif]></span></p> |
---|
1731 | |
---|
1732 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1733 | |
---|
1734 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1735 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span |
---|
1736 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now |
---|
1737 | we select the variables to refine. </p> |
---|
1738 | |
---|
1739 | <p class=MsoNormal><o:p> </o:p></p> |
---|
1740 | |
---|
1741 | <p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select |
---|
1742 | the first phase</span> (<b style='mso-bidi-font-weight:normal'><span |
---|
1743 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1744 | mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight: |
---|
1745 | bold'>, which should open the General Tab. Click on the </span><b><span style='font-family:"Calibri",sans-serif; |
---|
1746 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit |
---|
1747 | cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> |
---|
1748 | (If the phases are not shown, click on the triangle to the left of |
---|
1749 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1750 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b> |
---|
1751 | entry to open the tree item). We also want to refine the phase fraction for |
---|
1752 | this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
---|
1753 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1754 | mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight: |
---|
1755 | bold'>tab and click |
---|
1756 | on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1757 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase |
---|
1758 | fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause |
---|
1759 | that to be refined.<span style='mso-spacerun:yes'> </span></p> |
---|
1760 | |
---|
1761 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
1762 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1051" |
---|
1763 | type="#_x0000_t75" style='width:260.25pt;height:120pt;visibility:visible; |
---|
1764 | mso-wrap-style:square'> |
---|
1765 | <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/> |
---|
1766 | </v:shape><![endif]--><![if !vml]><img width=347 |
---|
1767 | src="SequentialTutorial_files/image108.jpg" v:shapes="Picture_x0020_7"><![endif]></span></p> |
---|
1768 | |
---|
1769 | <p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b |
---|
1770 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1771 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>), |
---|
1772 | by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data |
---|
1773 | tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
---|
1774 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1775 | mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight: |
---|
1776 | bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span |
---|
1777 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1778 | mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also |
---|
1779 | want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight: |
---|
1780 | bold'>select the </span><b><span style='font-family:"Calibri",sans-serif; |
---|
1781 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span |
---|
1782 | style='mso-bidi-font-weight:bold'>tab and click on the<b> </b></span><b><span |
---|
1783 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1784 | mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span |
---|
1785 | style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined. |
---|
1786 | |
---|
1787 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1788 | |
---|
1789 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_14" |
---|
1790 | o:spid="_x0000_s1042" type="#_x0000_t75" style='position:absolute;left:0; |
---|
1791 | text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt; |
---|
1792 | z-index:251678720;visibility:visible;mso-wrap-style:square; |
---|
1793 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
1794 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1795 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
1796 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
1797 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
1798 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
1799 | <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/> |
---|
1800 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
1801 | </v:shape><![endif]--><![if !vml]><img width=346 height=123 |
---|
1802 | src="SequentialTutorial_files/image109.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also |
---|
1803 | <span style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span |
---|
1804 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1805 | mso-hansi-theme-font:major-latin'>Background</span> </b><span style='mso-bidi-font-weight: |
---|
1806 | bold'>entry</span> under <b style='mso-bidi-font-weight:normal'><span |
---|
1807 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1808 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> in the |
---|
1809 | GSAS-II data tree (again if this is not shown, click on the triangle to |
---|
1810 | the left of the histogram entry to open the tree item.) Confirm that <b |
---|
1811 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1812 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background |
---|
1813 | function</span></b> should already be set as <b style='mso-bidi-font-weight: |
---|
1814 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1815 | major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b> and the <b |
---|
1816 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1817 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b> |
---|
1818 | flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span |
---|
1819 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1820 | mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight: |
---|
1821 | bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1822 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b> |
---|
1823 | to introduce more background terms. </p> |
---|
1824 | |
---|
1825 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1826 | |
---|
1827 | <p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b |
---|
1828 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1829 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
---|
1830 | Parameters</span></b> entry should already be set as refined by default, but |
---|
1831 | you may want to confirm this.</p> |
---|
1832 | |
---|
1833 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1834 | |
---|
1835 | <p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in |
---|
1836 | these data is spurious. It is known to arise from the kapton window in the |
---|
1837 | cryostat used for sample cooling; this was confirmed by collecting data without |
---|
1838 | a sample. We could model this peak, but it is easier to simply drop the data |
---|
1839 | below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight: |
---|
1840 | normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
---|
1841 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1842 | mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight: |
---|
1843 | bold'>entry</span> for histogram <b style='mso-bidi-font-weight:normal'><span |
---|
1844 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1845 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b |
---|
1846 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1847 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>New |
---|
1848 | Tmin</span></b> |
---|
1849 | box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span |
---|
1850 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1851 | mso-hansi-theme-font:major-latin'>4.5</span>.</b> |
---|
1852 | |
---|
1853 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1854 | |
---|
1855 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'> |
---|
1856 | 8. Optional: |
---|
1857 | confirm that the initial parameters have been selected correctly for refinement |
---|
1858 | using <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span |
---|
1859 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1860 | mso-hansi-theme-font:major-latin'>Calculate/View LS parms</span> </b><span |
---|
1861 | style='mso-bidi-font-weight:bold'>menu item</span> for the main GSAS-II data |
---|
1862 | ttree window. There will be 15 refined parameters: <span style='font-family: |
---|
1863 | Courier'>0::A</span>x (x=0,1,2) and <span style='font-family:Courier'>1::A</span>x |
---|
1864 | (x=0,1,2,4), the reciprocal lattice metric terms for each phase; <span |
---|
1865 | style='font-family:Courier'>:0:Scale</span>, the histogram scale factor, <span |
---|
1866 | style='font-family:Courier'>:0:Back:</span>x (x=0-5), the six background |
---|
1867 | coefficients and <span style='font-family:Courier'>::constr0</span> which is |
---|
1868 | generated from the constraints. The phase factors, x<span style='font-family: |
---|
1869 | Courier'>:0:Scale</span> (x=1,2) are shown as constrained. </p> |
---|
1870 | |
---|
1871 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1872 | |
---|
1873 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1874 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span |
---|
1875 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
---|
1876 | style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family: |
---|
1877 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
1878 | major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'> |
---|
1879 | main GSAS-II menu item</span> to initiate the refinement. Since the project has |
---|
1880 | not been saved, you will be asked to select a name (and optionally a directory) |
---|
1881 | for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'> </span>The |
---|
1882 | file name <span style='font-family:Courier'>SeqTut.gpx</span> is assumed here. |
---|
1883 | The refinement progresses quickly to a wR of ~17%. </p> |
---|
1884 | |
---|
1885 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1886 | |
---|
1887 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
1888 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span |
---|
1889 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>There |
---|
1890 | are several additional variables that should now be added. One should always |
---|
1891 | refine a sample displacement parameter or a zero correction. In |
---|
1892 | most cases with Debye-Scherrer geometry, the best choice is to <span style='mso-bidi-font-weight:bold'>add |
---|
1893 | the<b> </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1894 | major-latin;mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span |
---|
1895 | style='mso-bidi-font-weight:bold'>parameter</span> on the <b style='mso-bidi-font-weight: |
---|
1896 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
1897 | major-latin;mso-hansi-theme-font:major-latin'>Sample Parameters</span></b> |
---|
1898 | section of histogram <b style='mso-bidi-font-weight:normal'><span |
---|
1899 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1900 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a |
---|
1901 | data range >>90 degrees is needed before the Sample Y displ. term can be |
---|
1902 | included). Note that since this instrument is very well characterized, there is |
---|
1903 | no need to refine any of the instrumental terms. </p> |
---|
1904 | |
---|
1905 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1906 | |
---|
1907 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_13" |
---|
1908 | o:spid="_x0000_s1040" type="#_x0000_t75" style='position:absolute;left:0; |
---|
1909 | text-align:left;margin-left:230.4pt;margin-top:0;width:281.6pt;height:130.65pt; |
---|
1910 | z-index:251666432;visibility:visible;mso-wrap-style:square; |
---|
1911 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
1912 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1913 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
1914 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
---|
1915 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
1916 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
1917 | <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/> |
---|
1918 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
1919 | </v:shape><![endif]--><![if !vml]><img width=375 height=174 |
---|
1920 | src="SequentialTutorial_files/image111.png" align=right hspace=12 v:shapes="Picture_x0020_13"><![endif]><span |
---|
1921 | style='mso-fareast-language:EN-US;mso-no-proof:yes'>Selecting</span><b> </b><span |
---|
1922 | style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span style='font-family: |
---|
1923 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
1924 | major-latin'>PWDR OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight: |
---|
1925 | bold'>entry</span> shows the Rietveld plot and zooming in on different |
---|
1926 | regions of the pattern provides insight on how the fit could be improved. You can |
---|
1927 | alter the view to show the square root of the intensity (use the <b |
---|
1928 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1929 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>S</span></b> |
---|
1930 | key to toggle this). The background is not well fit in the low angle range and |
---|
1931 | examination shows a hump of low-angle scattering from ~4.5 to 6 degrees. This |
---|
1932 | is more easily fit by adding a background peak than extra terms to the |
---|
1933 | background function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span |
---|
1934 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1935 | mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight: |
---|
1936 | bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span |
---|
1937 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1938 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span |
---|
1939 | style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family: |
---|
1940 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
1941 | major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight: |
---|
1942 | bold'>to<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
1943 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span |
---|
1944 | style='mso-spacerun:yes'> </span><span style='mso-bidi-font-weight:bold'>Change |
---|
1945 | the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span |
---|
1946 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1947 | mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak |
---|
1948 | center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
1949 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b> |
---|
1950 | degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span |
---|
1951 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1952 | mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight: |
---|
1953 | bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri",sans-serif; |
---|
1954 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span |
---|
1955 | style='mso-bidi-font-weight:bold'>) to be refined</span>. |
---|
1956 | |
---|
1957 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1958 | |
---|
1959 | <p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then |
---|
1960 | add the position of this peak to the fit. </p> |
---|
1961 | |
---|
1962 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1963 | |
---|
1964 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_16" |
---|
1965 | o:spid="_x0000_s1039" type="#_x0000_t75" style='position:absolute;left:0; |
---|
1966 | text-align:left;margin-left:211.1pt;margin-top:0;width:262.3pt;height:253.7pt; |
---|
1967 | z-index:251680768;visibility:visible;mso-wrap-style:square; |
---|
1968 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
1969 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
1970 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
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1971 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
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1972 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
1973 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
1974 | <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/> |
---|
1975 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
1976 | </v:shape><![endif]--><![if !vml]><img width=350 height=338 |
---|
1977 | src="SequentialTutorial_files/image112.png" align=right hspace=12 v:shapes="Picture_x0020_16"><![endif]>While |
---|
1978 | in other projects I might postpone this until later, we can also start on |
---|
1979 | improving the peak fit. We will do this by varying the sample broadening for |
---|
1980 | the major phase (since the instrumental terms are very good.) <span |
---|
1981 | style='mso-bidi-font-weight:bold'>Select the first phase (</span><b><span |
---|
1982 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
1983 | mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span style='mso-bidi-font-weight: |
---|
1984 | bold'>)</span> and its <b><span style='font-family:"Calibri",sans-serif; |
---|
1985 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span |
---|
1986 | style='mso-bidi-font-weight:bold'>tab</span>, <span style='mso-bidi-font-weight: |
---|
1987 | bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif; |
---|
1988 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>size</span></b><span |
---|
1989 | style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif; |
---|
1990 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span |
---|
1991 | style='mso-bidi-font-weight:bold'> parameters</span> to add them to the |
---|
1992 | fit.<span style='mso-spacerun:yes'> </span></p> |
---|
1993 | |
---|
1994 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
1995 | |
---|
1996 | <p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a |
---|
1997 | repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to |
---|
1998 | improve to a wR of <16%.</p> |
---|
1999 | |
---|
2000 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2001 | |
---|
2002 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
---|
2003 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span |
---|
2004 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>We |
---|
2005 | can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span |
---|
2006 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2007 | mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight: |
---|
2008 | bold'>) for the background peak</span> in the refinement. Do this at the <b |
---|
2009 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2010 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> |
---|
2011 | item, as before.</p> |
---|
2012 | |
---|
2013 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2014 | |
---|
2015 | <p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that |
---|
2016 | the peak widths are still not as well fit as desired. Since strain broadening |
---|
2017 | seems more significant that sample broadening, we could use an anisotropic |
---|
2018 | strain model. Rather than choosing the relatively complex generalized model, we |
---|
2019 | can introduce only two terms with the uniaxial model.<span |
---|
2020 | style='mso-spacerun:yes'> </span>Trial and error will show that the 010 |
---|
2021 | direction works best. Click on the first phase (<b style='mso-bidi-font-weight: |
---|
2022 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2023 | major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b |
---|
2024 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2025 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b> |
---|
2026 | tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span |
---|
2027 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2028 | mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b |
---|
2029 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2030 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain |
---|
2031 | model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span |
---|
2032 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2033 | mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight: |
---|
2034 | bold'>for the<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
2035 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b |
---|
2036 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2037 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b> |
---|
2038 | . <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span |
---|
2039 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2040 | mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight: |
---|
2041 | bold'> and </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2042 | major-latin;mso-hansi-theme-font:major-latin'>Axial mustrain</span>.</b> </p> |
---|
2043 | |
---|
2044 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2045 | |
---|
2046 | <p class=MsoListParagraphCxSpMiddle> |
---|
2047 | Likewise, introduce a peak broadening parameter for the second phase |
---|
2048 | by clicking on <B>CuO</B> in the data tree and |
---|
2049 | <span style='mso-bidi-font-weight:bold'>click |
---|
2050 | on the single<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
2051 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b> |
---|
2052 | (isotropic) term for this second phase.</p> |
---|
2053 | |
---|
2054 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2055 | |
---|
2056 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'> |
---|
2057 | 12. Repeating the refinement causes the wR to |
---|
2058 | drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span |
---|
2059 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2060 | mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows |
---|
2061 | that the goodness of fit (GOF) is around 1.1 (corresponding to a reduced <b |
---|
2062 | style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande"; |
---|
2063 | color:black'>χ</span></b><sup>2</sup> <1.2) with 23 refined parameters. |
---|
2064 | While atomic parameters could now be refined, we are already have a good |
---|
2065 | enough fit to start a refinement with all the datasets, |
---|
2066 | as the plot clearly shows. </p> |
---|
2067 | |
---|
2068 | <p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US; |
---|
2069 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1050" |
---|
2070 | type="#_x0000_t75" style='width:339.75pt;height:255pt;visibility:visible; |
---|
2071 | mso-wrap-style:square'> |
---|
2072 | <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/> |
---|
2073 | </v:shape><![endif]--><![if !vml]><img width=453 height=340 |
---|
2074 | src="SequentialTutorial_files/image113.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p> |
---|
2075 | |
---|
2076 | <h1>Step 2: Prepare for sequential fit. </h1> |
---|
2077 | |
---|
2078 | <p class=MsoListParagraph><o:p> </o:p></p> |
---|
2079 | |
---|
2080 | <p class=MsoNormal>There is one significant difference between fitting a |
---|
2081 | sequence of datasets versus fitting a single data set. This is in the |
---|
2082 | way that lattice constants are fit. |
---|
2083 | In GSAS-II the lattice constants for each phase are determined from |
---|
2084 | reciprocal metric tensor terms, |
---|
2085 | (which are labeled <tt><p>::Axx</tt> where |
---|
2086 | <tt><p></tt> is phase number |
---|
2087 | and the <tt>xx</tt> value(s) |
---|
2088 | depend on the unit cell symmetry) which are added to Hydrostatic/Elastic strain terms |
---|
2089 | (labeled <tt><p>:<h>:Dxx</tt>, as above but |
---|
2090 | <tt><h></tt> is the histogram number). Note that there is only |
---|
2091 | one set of <tt><p>::Axx</tt> terms for each phase, but there is |
---|
2092 | a set of <tt><p>:<h>:Dxx</tt> for each phase <I>and |
---|
2093 | histogram</I>. Since in most cases in a sequential refinement, one |
---|
2094 | wants to have differing lattice constants for each histogram, |
---|
2095 | refinement of the <tt><p>::Axx</tt> terms in a sequential |
---|
2096 | refinement is reported as an error. </p> |
---|
2097 | <p class=MsoListParagraph><o:p> </o:p></p> |
---|
2098 | |
---|
2099 | <p class=MsoNormal> |
---|
2100 | Note that the <tt><p>::Axx</tt> are controlled by the "Refine |
---|
2101 | unit cell" option on the Phase/General tab, while the |
---|
2102 | <tt><p>:<h>:Dxx</tt> are listed on the Phase/Data tab, |
---|
2103 | along with all the other parameters where there are values for each |
---|
2104 | histogram and phase. |
---|
2105 | |
---|
2106 | Note that in a sequential fit, there is only one set of l |
---|
2107 | (for which there will be only one set for each phase in the |
---|
2108 | entire refinement), we will use the Hydrostatic/Elastic strain terms |
---|
2109 | (parameters labeled <tt><p>:<h>:Dxx</tt> where |
---|
2110 | <tt><p></tt> is phase number and |
---|
2111 | <tt><h></tt> is histogram number and the <tt>xx</tt>value(s) |
---|
2112 | depend on the unit cell symmetry) to treat the change in lattice parameters. |
---|
2113 | These items describe the change in lattice parameters and appear in the Phase |
---|
2114 | Data tab, where there is a set for each histogram assigned to the |
---|
2115 | phase.</p> |
---|
2116 | |
---|
2117 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2118 | |
---|
2119 | <p class=MsoNormal>We |
---|
2120 | will make a switch from refining <tt><p>::Axx</tt> terms to |
---|
2121 | <tt><p>:<h>:Dxx</tt> terms for the current dataset, |
---|
2122 | in preparation for the sequential refinement with all datasets. |
---|
2123 | Also at this point we will temporarily remove variables that |
---|
2124 | could make the fit diverge as the lattice constants shift. As an example, when |
---|
2125 | initially fitting a model with peaks that overlap with the observed peaks, but |
---|
2126 | not very well, the fit might be improved by a change in the phase fractions |
---|
2127 | (which might eliminate our impurity CuO phase) or make peaks quite a bit broader |
---|
2128 | than appropriate, these changes could result in a model that |
---|
2129 | is less correct than the starting point but still be a local LS |
---|
2130 | minimum. After such a change the best-fitting model may never be |
---|
2131 | found. Accordingly, we will turn off |
---|
2132 | refinement of all parameters except those that determine peak positions (the |
---|
2133 | Dxx terms) and the overall scale factor. We will also include |
---|
2134 | refinement of the background terms |
---|
2135 | since they are unlikely to affect convergence. </p> |
---|
2136 | |
---|
2137 | <p class=MsoNormal><span style='mso-spacerun:yes'> </span></p> |
---|
2138 | |
---|
2139 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
---|
2140 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2141 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
---|
2142 | style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span |
---|
2143 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2144 | mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight: |
---|
2145 | bold'>and on the<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
2146 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span> |
---|
2147 | </b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b |
---|
2148 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2149 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit |
---|
2150 | cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off |
---|
2151 | refinement</span>. </p> |
---|
2152 | |
---|
2153 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
---|
2154 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2155 | id="Picture_x0020_9" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:404.25pt; |
---|
2156 | height:86.25pt;visibility:visible;mso-wrap-style:square'> |
---|
2157 | <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/> |
---|
2158 | </v:shape><![endif]--><![if !vml]><img width=539 height=115 |
---|
2159 | src="SequentialTutorial_files/image114.png" v:shapes="Picture_x0020_9"><![endif]></span></p> |
---|
2160 | |
---|
2161 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2162 | |
---|
2163 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
---|
2164 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
2165 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>On |
---|
2166 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2167 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data |
---|
2168 | tab</span></b>, click on the <b><span |
---|
2169 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2170 | mso-hansi-theme-font:major-latin'>D11, D22</span></b><span |
---|
2171 | style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri",sans-serif; |
---|
2172 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span |
---|
2173 | style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain |
---|
2174 | terms. While here, to simplify convergence for the sequential refinement, where |
---|
2175 | lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn |
---|
2176 | off the refinement of the three peak width terms and the phase fraction</span>. |
---|
2177 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2178 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b> |
---|
2179 | window will appear similar to what is below:</p> |
---|
2180 | |
---|
2181 | <p class=MsoListParagraphCxSpMiddle> |
---|
2182 | <img width=353 |
---|
2183 | src="SequentialTutorial_files/image115.png" v:shapes="Picture_x0020_72"></p> |
---|
2184 | |
---|
2185 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2186 | |
---|
2187 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
---|
2188 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
2189 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
---|
2190 | style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b |
---|
2191 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2192 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>) |
---|
2193 | and on the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2194 | major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span |
---|
2195 | style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span |
---|
2196 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2197 | mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span |
---|
2198 | style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p> |
---|
2199 | |
---|
2200 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2201 | |
---|
2202 | <p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri",sans-serif; |
---|
2203 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span |
---|
2204 | style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight: |
---|
2205 | bold'>click on the </span><b><span style='font-family:"Calibri",sans-serif; |
---|
2206 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span |
---|
2207 | style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri",sans-serif; |
---|
2208 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span |
---|
2209 | style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family: |
---|
2210 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
2211 | major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span> |
---|
2212 | to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn |
---|
2213 | off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> |
---|
2214 | </span>We could refine the <b style='mso-bidi-font-weight:normal'><span |
---|
2215 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2216 | mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the |
---|
2217 | CuO β* angle). However, due to the small number of the small number of CuO |
---|
2218 | peaks that are in the pattern, the refinement to be relatively |
---|
2219 | insensitive to this parameter and convergence will be more rapid if |
---|
2220 | this is added to the refinement later.</p> |
---|
2221 | |
---|
2222 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2223 | |
---|
2224 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
---|
2225 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
2226 | style='font:7.0pt "Times New Roman"'> |
---|
2227 | </span></span></span><![endif]>To also simplify the refinement |
---|
2228 | at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the |
---|
2229 | background refinement terms</span> by clicking on <b style='mso-bidi-font-weight: |
---|
2230 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2231 | major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the |
---|
2232 | histogram tree item and removing checks the four items that are |
---|
2233 | refined (overall terms and peak intensity, position and sig.)</p> |
---|
2234 | |
---|
2235 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2236 | |
---|
2237 | <p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample |
---|
2238 | Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span |
---|
2239 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2240 | mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span |
---|
2241 | style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b |
---|
2242 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2243 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
---|
2244 | Parameters</span></b> item in the histogram entries.</p> |
---|
2245 | |
---|
2246 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2247 | |
---|
2248 | <p class=MsoListParagraphCxSpLast |
---|
2249 | style='text-indent:-.25in;mso-list:l7 level1 lfo6'> |
---|
2250 | Optional: One |
---|
2251 | can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3 |
---|
2252 | Dxx terms for phase 2 and a scale factor.) |
---|
2253 | Also, while it is not necessary, as a test it is possible to repeat |
---|
2254 | the refinement. If this is done, the Dxx values will refine to values |
---|
2255 | very close to zero (within the refinement uncertainties) indicating that the lattice parameters were |
---|
2256 | already optimal and the quality of the fit (noted by wR or GOF) will |
---|
2257 | be largely unchanged. |
---|
2258 | </p> |
---|
2259 | |
---|
2260 | <h1>Step 3: Import the remaining datasets |
---|
2261 | histograms.</h1> |
---|
2262 | |
---|
2263 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2264 | |
---|
2265 | <p class=MsoNormal>In this step we bring in the remaining data and |
---|
2266 | ensure that the two phases are linked to each new histogram. |
---|
2267 | </p> |
---|
2268 | |
---|
2269 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2270 | |
---|
2271 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span |
---|
2272 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2273 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
---|
2274 | id="Picture_x0020_17" o:spid="_x0000_s1037" type="#_x0000_t75" style='position:absolute; |
---|
2275 | left:0;text-align:left;margin-left:109.05pt;margin-top:576.2pt;width:160.25pt; |
---|
2276 | height:156.85pt;z-index:251681792;visibility:visible;mso-wrap-style:square; |
---|
2277 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2278 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2279 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2280 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
2281 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2282 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
2283 | <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="3745f" |
---|
2284 | cropbottom="9062f" cropleft="6179f" cropright="6822f"/> |
---|
2285 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2286 | </v:shape><![endif]--><![if !vml]><img width=214 height=209 |
---|
2287 | src="SequentialTutorial_files/image119.png" align=right hspace=12 v:shapes="Picture_x0020_17"><![endif]>The |
---|
2288 | remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span |
---|
2289 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2290 | mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b> |
---|
2291 | to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b> |
---|
2292 | </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2293 | major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span |
---|
2294 | style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span |
---|
2295 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2296 | mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span |
---|
2297 | style='mso-bidi-font-weight:bold'>Select all the .</span><b><span |
---|
2298 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2299 | mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight: |
---|
2300 | bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span |
---|
2301 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2302 | mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can |
---|
2303 | again be helpful to show just the data file; press <b style='mso-bidi-font-weight: |
---|
2304 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2305 | major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then |
---|
2306 | unselect the one unneeded file). </p> |
---|
2307 | |
---|
2308 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2309 | |
---|
2310 | <p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight: |
---|
2311 | bold'>select the instrument parameter file</span>. </p> |
---|
2312 | |
---|
2313 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2314 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1045" |
---|
2315 | type="#_x0000_t75" style='width:298.5pt;height:203.25pt;visibility:visible; |
---|
2316 | mso-wrap-style:square'> |
---|
2317 | <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="3160f" |
---|
2318 | cropbottom="7136f" cropleft="3738f" cropright="3737f"/> |
---|
2319 | </v:shape><![endif]--><![if !vml]><img width=398 height=271 |
---|
2320 | src="SequentialTutorial_files/image120.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
---|
2321 | |
---|
2322 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2323 | |
---|
2324 | <p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set |
---|
2325 | all data sets to use the two phases</span>, as before in <a href="#step1-5">step 1 #5. </a></p> |
---|
2326 | |
---|
2327 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2328 | |
---|
2329 | <p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the |
---|
2330 | sequence they will be processed. This is not an issue here, but for some |
---|
2331 | sequential refinements, one may need to use multiple Import operations to read |
---|
2332 | the files in the desired order or rename files so they are listed in the |
---|
2333 | correct order in the file browser. </p> |
---|
2334 | |
---|
2335 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2336 | |
---|
2337 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_18" |
---|
2338 | o:spid="_x0000_s1036" type="#_x0000_t75" style='position:absolute;left:0; |
---|
2339 | text-align:left;margin-left:105.35pt;margin-top:0;width:156.55pt;height:84.25pt; |
---|
2340 | z-index:251667456;visibility:visible;mso-wrap-style:square; |
---|
2341 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2342 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2343 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2344 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
---|
2345 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2346 | mso-height-percent:0;mso-width-relative:margin;mso-height-relative:page'> |
---|
2347 | <v:imagedata src="SequentialTutorial_files/image047.png" o:title=""/> |
---|
2348 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2349 | </v:shape><![endif]--><![if !vml]><img width=209 height=112 |
---|
2350 | src="SequentialTutorial_files/image121.png" align=right hspace=12 |
---|
2351 | v:shapes="Picture_x0020_18"><![endif]> |
---|
2352 | <p class=MsoListParagraphCxSpMiddle |
---|
2353 | style='text-indent:-.25in;mso-list:l5 level1 lfo10'> |
---|
2354 | Optional: |
---|
2355 | Note that the default graphics mode is to display the last dataset read |
---|
2356 | in.<span style='mso-spacerun:yes'> </span>If you want to see the entire |
---|
2357 | ensemble of data sets, click on the main entry for any of the datasets (for example |
---|
2358 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2359 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR |
---|
2360 | OH_00.fxye Bank 1</span></b>), click on the frame of the plot window and press |
---|
2361 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2362 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>m</span></b> |
---|
2363 | key.<span style='mso-spacerun:yes'> </span>(Alternately, press the <b |
---|
2364 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2365 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b> |
---|
2366 | icon from the list at the bottom of plot, between the floppy disk and |
---|
2367 | question mark icons and then select <b style='mso-bidi-font-weight:normal'><span |
---|
2368 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2369 | mso-hansi-theme-font:major-latin'>m: toggle multidata plot</span></b> from the |
---|
2370 | pop-up window). The <b>u</b>, <b>d</b>, <b>r</b> and <b>l</b> |
---|
2371 | keys control the appearance of a waterfall plot. You can also use |
---|
2372 | the <b>c</b> key to obtain a contour plot of all the data, as below; in this mode |
---|
2373 | the <b>u</b> and <b>d</b> keys change the upper level on the |
---|
2374 | color scale, changing the contrast of the plot.</p> |
---|
2375 | |
---|
2376 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2377 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14" o:spid="_x0000_i1044" |
---|
2378 | type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible; |
---|
2379 | mso-wrap-style:square'> |
---|
2380 | <v:imagedata src="SequentialTutorial_files/image049.png" o:title=""/> |
---|
2381 | </v:shape><![endif]--><![if !vml]><img width=700 height=600 |
---|
2382 | src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_14"><![endif]></span></p> |
---|
2383 | |
---|
2384 | <p class=MsoListParagraphCxSpLast>Above, I have used the <b style='mso-bidi-font-weight: |
---|
2385 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2386 | major-latin;mso-hansi-theme-font:major-latin'>d</span></b> key to increase the |
---|
2387 | contrast & zoomed in to a an angular location that shows the effect of temperature on |
---|
2388 | the peak positions.</p> |
---|
2389 | |
---|
2390 | <h1>Step 4: Duplicate parameters across histograms and phase/histogram entries.</h1> |
---|
2391 | |
---|
2392 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2393 | |
---|
2394 | <p class=MsoNormal>In this step we make sure that the starting parameters are |
---|
2395 | the same for all histogram as well as the phase/histogram parameters |
---|
2396 | (in the Phase/Data tab).</p> |
---|
2397 | |
---|
2398 | <p class=MsoListParagraphCxSpFirst><o:p> </o:p></p> |
---|
2399 | |
---|
2400 | <p class=MsoListParagraphCxSpMiddle |
---|
2401 | style='text-indent:-.25in;mso-list:l5 level1 lfo10'> |
---|
2402 | 1. Copy |
---|
2403 | the histogram parameters to be the same in all histograms: In |
---|
2404 | this case we have changed limits and varied background and sample |
---|
2405 | parameter values in the first histogram. We will copy those values to |
---|
2406 | all histograms. Select the original histogram, entry |
---|
2407 | <b>PWDR OH_00.fxye Bank 1</b> |
---|
2408 | and then use the menu command <b><span |
---|
2409 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2410 | mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p> |
---|
2411 | |
---|
2412 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2413 | |
---|
2414 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_20" |
---|
2415 | o:spid="_x0000_s1034" type="#_x0000_t75" style='position:absolute;left:0; |
---|
2416 | text-align:left;margin-left:111.35pt;margin-top:45.2pt;width:162.55pt; |
---|
2417 | height:159.05pt;z-index:251669504;visibility:visible;mso-wrap-style:square; |
---|
2418 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2419 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2420 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2421 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
2422 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2423 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
2424 | <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/> |
---|
2425 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2426 | </v:shape><![endif]--><![if !vml]><img width=217 height=212 |
---|
2427 | src="SequentialTutorial_files/image123.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This |
---|
2428 | causes a dialog box where the different histogram parameters sets to be copied are selected. We need to |
---|
2429 | duplicate the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2430 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
2431 | major-latin'>Limits</span></b>, <b style='mso-bidi-font-weight:normal'><span |
---|
2432 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2433 | mso-hansi-theme-font:major-latin'>Background</span></b> and <b |
---|
2434 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2435 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
---|
2436 | Parameters</span></b> between all histograms. |
---|
2437 | (Note that the Instrument Parameters |
---|
2438 | have not been changed in this exercise from what was read from the same |
---|
2439 | instrument parameter file so they are already the same, but there is no harm in copying them, so the default |
---|
2440 | entries do not need to be changed.) <span style='mso-bidi-font-weight:bold'>Press<b> |
---|
2441 | </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2442 | major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that |
---|
2443 | this action will only copy the initial values the Sample |
---|
2444 | Parameters section (including all that can be refined) but will not |
---|
2445 | change values such as as setting angles, temperature, etc. </p> |
---|
2446 | |
---|
2447 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2448 | |
---|
2449 | <p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which |
---|
2450 | asks which histograms should receive the parameters. <span style='mso-bidi-font-weight: |
---|
2451 | bold'>Press<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
2452 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span |
---|
2453 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2454 | mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms |
---|
2455 | and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span |
---|
2456 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2457 | mso-hansi-theme-font:major-latin'>OK</span>.</b> </p> |
---|
2458 | |
---|
2459 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2460 | |
---|
2461 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2462 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1043" |
---|
2463 | type="#_x0000_t75" style='width:161.25pt;height:159pt;visibility:visible; |
---|
2464 | mso-wrap-style:square'> |
---|
2465 | <v:imagedata src="SequentialTutorial_files/image054.png" o:title="" croptop="3169f" |
---|
2466 | cropbottom="8776f" cropleft="6460f" cropright="6263f"/> |
---|
2467 | </v:shape><![endif]--><![if !vml]><img width=215 height=212 |
---|
2468 | src="SequentialTutorial_files/image124.png" v:shapes="Picture_x0020_20"><![endif]></span></p> |
---|
2469 | |
---|
2470 | <p class=MsoListParagraphCxSpLast>It can be confirmed that the copy has been performed |
---|
2471 | by examining any of the additional histogram plots (to see the |
---|
2472 | changed lower limit) or looking at Background or Sample Parameter |
---|
2473 | values in the Data Editing window.</p> |
---|
2474 | |
---|
2475 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2476 | |
---|
2477 | <p class=MsoListParagraphCxSpFirst |
---|
2478 | style='text-indent:-.25in;mso-list:l5 level1 lfo10'>2. |
---|
2479 | <span |
---|
2480 | style='mso-bidi-font-weight:bold'> |
---|
2481 | Next we need to copy the Phase/Histogram parameters (in Phase/Data tab) |
---|
2482 | for each phase: |
---|
2483 | Select the first phase</span> (<b |
---|
2484 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2485 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) |
---|
2486 | and click on its <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2487 | major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span |
---|
2488 | style='mso-bidi-font-weight:bold'> tab</span>. When this tab is first |
---|
2489 | pressed, the first histogram linked to this phase (first entry in the |
---|
2490 | list at the upper left) is automatically displayed and the parameters |
---|
2491 | associated with this phase and histogram are displayed. These need to |
---|
2492 | be copied to every other histogram. To do this select the <b><span |
---|
2493 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2494 | mso-hansi-theme-font:major-latin'>Copy data</span></b><span style='mso-bidi-font-weight: |
---|
2495 | bold'> menu item from the </span><b><span style='font-family:"Calibri",sans-serif; |
---|
2496 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Edit Phase |
---|
2497 | </span></b>menu. A dialog window then appears to select where to |
---|
2498 | copy the parameters. Select all histograms by pressing the <b>Set |
---|
2499 | All</b> button. Then press the <b>OK</b> button. |
---|
2500 | |
---|
2501 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2502 | |
---|
2503 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2504 | mso-no-proof:yes'> |
---|
2505 | <img width=229 |
---|
2506 | src="SequentialTutorial_files/image126.png" |
---|
2507 | v:shapes="Picture_x0020_23"> |
---|
2508 | </p> |
---|
2509 | |
---|
2510 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2511 | |
---|
2512 | <p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place |
---|
2513 | by clicking on different histograms in the list on the upper left of |
---|
2514 | the Data tab window.</p> |
---|
2515 | |
---|
2516 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2517 | |
---|
2518 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span |
---|
2519 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
2520 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
---|
2521 | style='mso-bidi-font-weight:bold'>Repeat this copying the |
---|
2522 | Phase/Histogram parameters within the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span |
---|
2523 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2524 | mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and |
---|
2525 | possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
---|
2526 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
2527 | major-latin'>Data</span></b> tab.) Then click on the <b>Edit |
---|
2528 | Phase/Copy data</b> menu item and again select all histograms and |
---|
2529 | press <b>OK</b> as in the last step.</p> |
---|
2530 | |
---|
2531 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
---|
2532 | |
---|
2533 | <h1>Step 5: Setup and start the sequential refinement. </h1> |
---|
2534 | |
---|
2535 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2536 | |
---|
2537 | <p class=MsoNormal>At this point we set which histograms will be used in |
---|
2538 | the fit and set option that the resulting parameters from the results of each |
---|
2539 | refinement will be used for the next refinement.</p> |
---|
2540 | |
---|
2541 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2542 | |
---|
2543 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
---|
2544 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2545 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
---|
2546 | id="Picture_x0020_24" o:spid="_x0000_s1033" type="#_x0000_t75" style='position:absolute; |
---|
2547 | left:0;text-align:left;margin-left:111.65pt;margin-top:90.2pt;width:162.85pt; |
---|
2548 | height:156.85pt;z-index:251682816;visibility:visible;mso-wrap-style:square; |
---|
2549 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2550 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2551 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2552 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
2553 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2554 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
2555 | <v:imagedata src="SequentialTutorial_files/image062.png" o:title="" croptop="4033f" |
---|
2556 | cropbottom="8773f" cropleft="6179f" cropright="5980f"/> |
---|
2557 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2558 | </v:shape><![endif]--><![if !vml]><img width=217 height=209 |
---|
2559 | src="SequentialTutorial_files/image128.png" align=right hspace=12 v:shapes="Picture_x0020_24"><![endif]>First, |
---|
2560 | <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
---|
2561 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2562 | mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight: |
---|
2563 | bold'>item</span> in the data tree and press the <b><span style='font-family: |
---|
2564 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
2565 | major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>. |
---|
2566 | </p> |
---|
2567 | |
---|
2568 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2569 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1039" |
---|
2570 | type="#_x0000_t75" style='width:267pt;height:84.75pt;visibility:visible; |
---|
2571 | mso-wrap-style:square'> |
---|
2572 | <v:imagedata src="SequentialTutorial_files/image064.png" o:title=""/> |
---|
2573 | </v:shape><![endif]--><![if !vml]><img width=356 height=113 |
---|
2574 | src="SequentialTutorial_files/image129.png" v:shapes="Picture_x0020_25"><![endif]></span></p> |
---|
2575 | |
---|
2576 | <p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms can |
---|
2577 | be selected (it would be equally valid to skip the first histogram, since that |
---|
2578 | has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> </b></span><b><span |
---|
2579 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2580 | mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b |
---|
2581 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2582 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b> |
---|
2583 | window now lists the number of datasets in the sequential refinement and two |
---|
2584 | new controls. </p> |
---|
2585 | |
---|
2586 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2587 | |
---|
2588 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
---|
2589 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
2590 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
---|
2591 | id="Picture_x0020_34" o:spid="_x0000_s1032" type="#_x0000_t75" style='position:absolute; |
---|
2592 | left:0;text-align:left;margin-left:218.8pt;margin-top:225.2pt;width:270pt; |
---|
2593 | height:95.75pt;z-index:251683840;visibility:visible;mso-wrap-style:square; |
---|
2594 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2595 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2596 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2597 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
2598 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2599 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
2600 | <v:imagedata src="SequentialTutorial_files/image066.png" o:title="" croptop="5426f" |
---|
2601 | cropbottom="12546f" cropleft="3993f" cropright="3707f"/> |
---|
2602 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2603 | </v:shape><![endif]--><![if !vml]><img width=360 height=128 |
---|
2604 | src="SequentialTutorial_files/image130.png" align=right hspace=12 v:shapes="Picture_x0020_34"><![endif]><span |
---|
2605 | style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span |
---|
2606 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2607 | mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span |
---|
2608 | style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this |
---|
2609 | is not selected, then every refinement will start with the current parameters |
---|
2610 | (which are all identical, since they were set with the Copy operations.) The |
---|
2611 | first few refinements will go well, but after the temperature has changed |
---|
2612 | enough, the starting lattice parameters (determined from the cell and |
---|
2613 | with Dxx, where the latter values are near zero) will be too far off |
---|
2614 | to align with the peaks and the refinements will fail. </p> |
---|
2615 | |
---|
2616 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p> |
---|
2617 | |
---|
2618 | <p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes |
---|
2619 | the sequential refinement to start with the last histogram, not the first. |
---|
2620 | Sometimes this is useful, but not here. </p> |
---|
2621 | |
---|
2622 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2623 | |
---|
2624 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
---|
2625 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
2626 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
---|
2627 | style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family: |
---|
2628 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
2629 | major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b> |
---|
2630 | </b></span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2631 | major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> By |
---|
2632 | increasing the number of cycles, we allow the lattice parameters to |
---|
2633 | to fully adjust to the current histogram. |
---|
2634 | </p> |
---|
2635 | |
---|
2636 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p> |
---|
2637 | |
---|
2638 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
---|
2639 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
2640 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
---|
2641 | id="Picture_x0020_28" o:spid="_x0000_s1031" type="#_x0000_t75" style='position:absolute; |
---|
2642 | left:0;text-align:left;margin-left:28.3pt;margin-top:513.2pt;width:79.5pt; |
---|
2643 | height:51.5pt;z-index:251671552;visibility:visible;mso-wrap-style:square; |
---|
2644 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2645 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2646 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2647 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
2648 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2649 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
2650 | <v:imagedata src="SequentialTutorial_files/image068.png" o:title=""/> |
---|
2651 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2652 | </v:shape><![endif]--><![if !vml]><img width=106 height=69 |
---|
2653 | src="SequentialTutorial_files/image131.jpg" align=right hspace=12 v:shapes="Picture_x0020_28"><![endif]>Start |
---|
2654 | the sequential refinement with <b><span style='font-family:"Calibri",sans-serif; |
---|
2655 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
---|
2656 | refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some |
---|
2657 | time as the refinement works its way through all the histograms.</span></p> |
---|
2658 | |
---|
2659 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2660 | |
---|
2661 | <p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b |
---|
2662 | style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly, |
---|
2663 | the refined parameters in each refinement will not be the same |
---|
2664 | and the refinement will stop |
---|
2665 | with an error such as this: </p> |
---|
2666 | |
---|
2667 | <p class=MsoListParagraphCxSpLast> |
---|
2668 | <span style='mso-ignore:vglayout'> |
---|
2669 | <table cellpadding=0 cellspacing=0> |
---|
2670 | <tr> |
---|
2671 | <td width=48 height=0></td> |
---|
2672 | </tr> |
---|
2673 | <tr> |
---|
2674 | <td></td> |
---|
2675 | <td><img width=572 height=108 src="SequentialTutorial_files/image132.png" |
---|
2676 | alt="Text Box: **** ERROR - variable list for this histogram does not match previous current histogram PWDR OH_04.fxye Bank 1 has 6 variables Variables in previous but not in current: 1::D22, 1::D33, 1::D11, Previous refinement has 7 variables Variables in current but not in previous: 1::Scale, 1::Mustrain;i, " |
---|
2677 | v:shapes="Text_x0020_Box_x0020_3"></td> |
---|
2678 | </tr> |
---|
2679 | </table> |
---|
2680 | </span> |
---|
2681 | <br style='mso-ignore:vglayout' clear=ALL> |
---|
2682 | (This error results if the parameters for the second phase were not copied in |
---|
2683 | part 3 so that the phase fraction and strain broadening are retained for all |
---|
2684 | but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i> |
---|
2685 | terms are only included the first.)</p> |
---|
2686 | |
---|
2687 | <h1>Step 6: Examine the sequential refinement results.</h1> |
---|
2688 | |
---|
2689 | <p class=MsoListParagraphCxSpFirst><o:p> </o:p></p> |
---|
2690 | |
---|
2691 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span |
---|
2692 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2693 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>When |
---|
2694 | the refinement completes, a window will be displayed where you are asked if you |
---|
2695 | want to load the results:</p> |
---|
2696 | |
---|
2697 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2698 | |
---|
2699 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape |
---|
2700 | id="Picture_x0020_29" o:spid="_x0000_s1029" type="#_x0000_t75" style='position:absolute; |
---|
2701 | left:0;text-align:left;margin-left:78.4pt;margin-top:-102.75pt;width:240.4pt; |
---|
2702 | height:77.1pt;z-index:251686912;visibility:visible;mso-wrap-style:square; |
---|
2703 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2704 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2705 | mso-wrap-distance-bottom:0;mso-position-horizontal:absolute; |
---|
2706 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
---|
2707 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
---|
2708 | mso-width-relative:page;mso-height-relative:page'> |
---|
2709 | <v:imagedata src="SequentialTutorial_files/image071.png" o:title="" |
---|
2710 | croptop="5978f" cropbottom="14816f" cropleft="4284f" cropright="4357f"/> |
---|
2711 | <w:wrap type="topAndBottom"/> |
---|
2712 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
---|
2713 | <table cellpadding=0 cellspacing=0 align=left> |
---|
2714 | <tr> |
---|
2715 | <td width=104 height=0></td> |
---|
2716 | </tr> |
---|
2717 | <tr> |
---|
2718 | <td></td> |
---|
2719 | <td><img width=321 height=103 src="SequentialTutorial_files/image133.png" |
---|
2720 | v:shapes="Picture_x0020_29"></td> |
---|
2721 | </tr> |
---|
2722 | </table> |
---|
2723 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
---|
2724 | style='mso-ignore:vglayout' clear=ALL> |
---|
2725 | </p> |
---|
2726 | |
---|
2727 | <p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>After |
---|
2728 | doing </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2729 | major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b |
---|
2730 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2731 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential |
---|
2732 | Results</span></b> item in the data tree is automatically selected, which |
---|
2733 | displays a summary of the refinement results as a large table. </p> |
---|
2734 | |
---|
2735 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2736 | |
---|
2737 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2738 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_54" o:spid="_x0000_i1038" |
---|
2739 | type="#_x0000_t75" style='width:525pt;height:262.5pt;visibility:visible; |
---|
2740 | mso-wrap-style:square'> |
---|
2741 | <v:imagedata src="SequentialTutorial_files/image073.png" o:title=""/> |
---|
2742 | </v:shape><![endif]--><![if !vml]><img width=700 height=350 |
---|
2743 | src="SequentialTutorial_files/image134.png" v:shapes="Picture_x0020_54"><![endif]></span></p> |
---|
2744 | |
---|
2745 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2746 | |
---|
2747 | <p class=MsoListParagraphCxSpMiddle>The second column shows the weighted profile |
---|
2748 | R-factor, from each fit. This shows a steady increase with temperature, as |
---|
2749 | might be expected if there were a systematic change in some sample parameters, |
---|
2750 | such as strain or background or even atomic coordinates (all of which have not yet |
---|
2751 | been individually fit). |
---|
2752 | The Δχ<sup>2</sup> value in the third column shows the |
---|
2753 | percent improvement in χ<sup>2</sup> seen in the last cycle of refinement. |
---|
2754 | (As an example, if χ<sup>2</sup> were to change from 4.1 to 4.0, then the value will be 100*(4.1-4.0)/4.0, or |
---|
2755 | 2.5). Since the default convergence criterion in the controls is |
---|
2756 | 0.0001 (or 0.01%) small values, as shown above, indicate the |
---|
2757 | refinement converged. It is good idea to make sure that shifts are |
---|
2758 | small, if need be by running further cycles of |
---|
2759 | refinement, before adding more parameters to be varied. </p> |
---|
2760 | |
---|
2761 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2762 | |
---|
2763 | <p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the |
---|
2764 | sample parameters that vary across the datasets, here only temperature and then |
---|
2765 | the direct cell lattice constants for each phase, generated from the A<i |
---|
2766 | style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style: |
---|
2767 | normal'>ij</i> terms. Scrolling further shows the values of each refined |
---|
2768 | parameter. </p> |
---|
2769 | |
---|
2770 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2771 | |
---|
2772 | <p class=MsoListParagraphCxSpMiddle>Before going farther, it is useful to |
---|
2773 | review the trends in the lattice parameters as a sanity check. This can be done |
---|
2774 | by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the |
---|
2775 | table</span>, such as the <b style='mso-bidi-font-weight:normal'><span |
---|
2776 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2777 | mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays |
---|
2778 | this plot:</p> |
---|
2779 | |
---|
2780 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2781 | |
---|
2782 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2783 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1037" |
---|
2784 | type="#_x0000_t75" style='width:349.5pt;height:300pt;visibility:visible; |
---|
2785 | mso-wrap-style:square'> |
---|
2786 | <v:imagedata src="SequentialTutorial_files/image075.png" o:title=""/> |
---|
2787 | </v:shape><![endif]--><![if !vml]><img width=466 height=400 |
---|
2788 | src="SequentialTutorial_files/image135.jpg" v:shapes="Picture_x0020_42"><![endif]></span></p> |
---|
2789 | |
---|
2790 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2791 | |
---|
2792 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_43" |
---|
2793 | o:spid="_x0000_s1028" type="#_x0000_t75" style='position:absolute;left:0; |
---|
2794 | text-align:left;margin-left:108.85pt;margin-top:423.2pt;width:160.05pt; |
---|
2795 | height:154.9pt;z-index:251687936;visibility:visible;mso-wrap-style:square; |
---|
2796 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
---|
2797 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
---|
2798 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
---|
2799 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
---|
2800 | mso-position-vertical-relative:margin;mso-width-percent:0; |
---|
2801 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
---|
2802 | <v:imagedata src="SequentialTutorial_files/image077.png" o:title="" croptop="4537f" |
---|
2803 | cropbottom="8924f" cropleft="6531f" cropright="6547f"/> |
---|
2804 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2805 | </v:shape><![endif]--><![if !vml]><img width=213 height=207 |
---|
2806 | src="SequentialTutorial_files/image136.png" align=right hspace=12 v:shapes="Picture_x0020_43"><![endif]>Pressing |
---|
2807 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2808 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b> |
---|
2809 | icon and selecting the "s - select x-axis" option or <span |
---|
2810 | style='mso-bidi-font-weight:bold'>simply pressing the </span><b><span |
---|
2811 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2812 | mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight: |
---|
2813 | bold'> key</span> brings up a menu where the x-axis can be selected as |
---|
2814 | temperature. (If the plot fails to update, click on another column and then |
---|
2815 | return to the original column.)</p> |
---|
2816 | |
---|
2817 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2818 | |
---|
2819 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2820 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1036" |
---|
2821 | type="#_x0000_t75" style='width:291.75pt;height:222pt;visibility:visible; |
---|
2822 | mso-wrap-style:square'> |
---|
2823 | <v:imagedata src="SequentialTutorial_files/image079.png" o:title=""/> |
---|
2824 | </v:shape><![endif]--><![if !vml]><img width=389 height=296 |
---|
2825 | src="SequentialTutorial_files/image137.jpg" v:shapes="Picture_x0020_45"><![endif]></span></p> |
---|
2826 | |
---|
2827 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
---|
2828 | |
---|
2829 | <h1>Step 7: Continue the sequential refinement. </h1> |
---|
2830 | |
---|
2831 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2832 | |
---|
2833 | <p class=MsoNormal>At this point we choose to continue the refinements from |
---|
2834 | their current values (note that the <b style='mso-bidi-font-weight:normal'><span |
---|
2835 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2836 | mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b> |
---|
2837 | checkbox is automatically unchecked after a successful sequential refinement.) |
---|
2838 | including some additional parameters in the refinement. We will do this is a |
---|
2839 | few steps. </p> |
---|
2840 | |
---|
2841 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2842 | |
---|
2843 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
---|
2844 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
---|
2845 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
---|
2846 | style='mso-bidi-font-weight:bold'>Restore the refinement of background |
---|
2847 | parameters</span> as before. Do this by selecting the |
---|
2848 | <b>Background</b> tree item for any one histogram, set the flags, as |
---|
2849 | below. </p> |
---|
2850 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2851 | |
---|
2852 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2853 | mso-no-proof:yes'> |
---|
2854 | <img width=384 |
---|
2855 | src="SequentialTutorial_files/image138.png" v:shapes="Picture_x0020_47"></span></p> |
---|
2856 | |
---|
2857 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2858 | <p class=MsoListParagraphCxSpMiddle> Then <span |
---|
2859 | style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span |
---|
2860 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2861 | mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy |
---|
2862 | these refinement flags (only) to all other histograms. NB: the <b style='mso-bidi-font-weight: |
---|
2863 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2864 | major-latin;mso-hansi-theme-font:major-latin'>File/Copy</span></b> |
---|
2865 | menu item would copy the |
---|
2866 | parameter values as well the flags; in this case it would not matter, since all |
---|
2867 | the background values are still the same, but in general this is probably |
---|
2868 | not what you will want to do here. </p> |
---|
2869 | |
---|
2870 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2871 | |
---|
2872 | <p class=MsoListParagraphCxSpLast><!--[if gte vml 1]><v:shape id="Picture_x0020_48" |
---|
2873 | o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0; |
---|
2874 | text-align:left;margin-left:0;margin-top:0;width:56pt;height:35pt;z-index:251688960; |
---|
2875 | visibility:visible;mso-wrap-style:square;mso-width-percent:0; |
---|
2876 | mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; |
---|
2877 | mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; |
---|
2878 | mso-position-horizontal:left;mso-position-horizontal-relative:margin; |
---|
2879 | mso-position-vertical:top;mso-position-vertical-relative:margin; |
---|
2880 | mso-width-percent:0;mso-height-percent:0;mso-width-relative:page; |
---|
2881 | mso-height-relative:page'> |
---|
2882 | <v:imagedata src="SequentialTutorial_files/image083.png" o:title=""/> |
---|
2883 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
---|
2884 | </v:shape><![endif]--><![if !vml]><img width=75 height=47 |
---|
2885 | src="SequentialTutorial_files/image139.jpg" align=left hspace=12 v:shapes="Picture_x0020_48"><![endif]><span |
---|
2886 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
2887 | id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158.25pt; |
---|
2888 | height:152.25pt;visibility:visible;mso-wrap-style:square'> |
---|
2889 | <v:imagedata src="SequentialTutorial_files/image085.png" o:title=""/> |
---|
2890 | </v:shape><![endif]--><![if !vml]><img width=211 height=203 |
---|
2891 | src="SequentialTutorial_files/image140.jpg" v:shapes="Picture_x0020_49"><![endif]></span></p> |
---|
2892 | |
---|
2893 | <p class=MsoNormal><o:p> </o:p></p> |
---|
2894 | |
---|
2895 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
---|
2896 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
---|
2897 | style='font:7.0pt "Times New Roman"'> |
---|
2898 | </span></span></span><![endif]>Likewise, resume varying the |
---|
2899 | <b><span |
---|
2900 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2901 | mso-hansi-theme-font:major-latin'>Sample X displacement</span></b> |
---|
2902 | parameter on the <b>Sample Parameters</b> tab for any one histogram and again |
---|
2903 | use the <b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
2904 | major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span |
---|
2905 | style='mso-bidi-font-weight:bold'>menu item to all other histograms.</span> </p> |
---|
2906 | |
---|
2907 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2908 | |
---|
2909 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2910 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1033" |
---|
2911 | type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:177.75pt; |
---|
2912 | height:233.25pt;visibility:visible;mso-wrap-style:square'> |
---|
2913 | <v:imagedata src="SequentialTutorial_files/image087.png" o:title="s1" |
---|
2914 | croptop="2496f" cropbottom="6549f" cropleft="5811f" cropright="6065f"/> |
---|
2915 | </v:shape><![endif]--><![if !vml]><img width=237 height=311 |
---|
2916 | src="SequentialTutorial_files/image141.png" |
---|
2917 | alt="Description: BHT3 HD:private:tmp:s1.png" v:shapes="Picture_x0020_84"><![endif]></span></p> |
---|
2918 | |
---|
2919 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2920 | |
---|
2921 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
---|
2922 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
---|
2923 | style='font:7.0pt "Times New Roman"'> |
---|
2924 | </span></span></span><![endif]>For the |
---|
2925 | Phase/histogram parameters <span style='mso-bidi-font-weight:bold'>add the three |
---|
2926 | broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> |
---|
2927 | (<b>CuCr2O4; data tab</b>) phase; then use the <b>Edit Phase/Copy |
---|
2928 | flags</b></span> menu item so that they are varied for all |
---|
2929 | histograms. Do not use "Edit Phase/Copy data" menu item, as this would reset all |
---|
2930 | the lattice constant displacements to a single set of values, wiping |
---|
2931 | out the results of the previous refinement. |
---|
2932 | </p> |
---|
2933 | |
---|
2934 | |
---|
2935 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2936 | |
---|
2937 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2938 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52" o:spid="_x0000_i1032" |
---|
2939 | type="#_x0000_t75" style='width:249pt;height:180.75pt;visibility:visible; |
---|
2940 | mso-wrap-style:square'> |
---|
2941 | <v:imagedata src="SequentialTutorial_files/image089.png" o:title=""/> |
---|
2942 | </v:shape><![endif]--><![if !vml]><img width=332 height=241 |
---|
2943 | src="SequentialTutorial_files/image142.jpg" v:shapes="Picture_x0020_52"><![endif]></span></p> |
---|
2944 | |
---|
2945 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2946 | <p class=MsoListParagraphCxSpMiddle> |
---|
2947 | For the <span style='mso-bidi-font-weight:bold'><b>CuO</b> phase, add the single |
---|
2948 | sample broadening term and the remaining lattice parameter</span> via the <b |
---|
2949 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
2950 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> |
---|
2951 | term.<span style='mso-spacerun:yes'> </span>Again, <span style='mso-bidi-font-weight: |
---|
2952 | bold'>use the<b> </b></span><b><span style='font-family:"Calibri",sans-serif; |
---|
2953 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy flags?</span> |
---|
2954 | </b><span style='mso-bidi-font-weight:bold'>button</span>. |
---|
2955 | |
---|
2956 | |
---|
2957 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
2958 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031" |
---|
2959 | type="#_x0000_t75" style='width:249pt;height:186.75pt;visibility:visible; |
---|
2960 | mso-wrap-style:square'> |
---|
2961 | <v:imagedata src="SequentialTutorial_files/image091.png" o:title=""/> |
---|
2962 | </v:shape><![endif]--><![if !vml]><img width=332 height=249 |
---|
2963 | src="SequentialTutorial_files/image143.jpg" v:shapes="Picture_x0020_53"><![endif]></span></p> |
---|
2964 | |
---|
2965 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2966 | <p class=MsoListParagraphCxSpMiddle> |
---|
2967 | Note that we are not varying the Phase fractions, as this will require |
---|
2968 | a change in the constraints, which will be |
---|
2969 | discussed later. </p> |
---|
2970 | |
---|
2971 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2972 | |
---|
2973 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
---|
2974 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
---|
2975 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Start |
---|
2976 | the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif; |
---|
2977 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
---|
2978 | refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The |
---|
2979 | fits are significantly improved at higher temperatures, with R<sub>wp</sub> |
---|
2980 | values between 13.8 and 17.</p> |
---|
2981 | |
---|
2982 | <h1>Step 8: Sequential refinement constraints</h1> |
---|
2983 | |
---|
2984 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
2985 | |
---|
2986 | <p class=MsoListParagraphCxSpMiddle |
---|
2987 | style='text-indent:-.25in;mso-list:l1 level1 lfo16'> |
---|
2988 | 1. We |
---|
2989 | can now add the phase fractions into the refinement, by clicking on the <b> |
---|
2990 | Phase fraction</b> checkbox and <b style='mso-bidi-font-weight:normal'><span |
---|
2991 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
2992 | mso-hansi-theme-font:major-latin'>Copy Flags</span></b> button for both phases. |
---|
2993 | However, if the refinement is attempted at this point a subtle error |
---|
2994 | will occur. If one looks at the phase fractions for all but the first |
---|
2995 | histogram, the sum of the phase fractions will not add up to one. The |
---|
2996 | reason for this is because the constraint we added in |
---|
2997 | <a href="#constraint">Step 1, section 6.</a> |
---|
2998 | only constrained the values of <tt>0:0:Scale</tt> and |
---|
2999 | <tt>1:0:Scale</tt>. |
---|
3000 | </p> |
---|
3001 | |
---|
3002 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3003 | <p class=MsoListParagraphCxSpMiddle>We could define a new constraint |
---|
3004 | for each histogram |
---|
3005 | (on <tt>0:</tt><i>i</i><tt>:Scale</tt> and <tt>1:</tt><i>i</i><tt>:Scale</tt> |
---|
3006 | for <i>i</i>=1,2,...), but this would be rather |
---|
3007 | tedious. We have an |
---|
3008 | alternate way to define this using a single constraint where a |
---|
3009 | wildcard (<span |
---|
3010 | style='font-family:Courier'>*</span>) is used for the histogram |
---|
3011 | number. |
---|
3012 | Wildcards only apply to |
---|
3013 | sequential fits and causes the current histogram number to be inserted for the <span |
---|
3014 | style='font-family:Courier'>*</span> when each histogram is used. </p> |
---|
3015 | |
---|
3016 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3017 | |
---|
3018 | <p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span |
---|
3019 | style='mso-bidi-font-weight:bold'>click on the </span><b><span |
---|
3020 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
3021 | mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight: |
---|
3022 | bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri",sans-serif; |
---|
3023 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select |
---|
3024 | tab/Histogram/Phase</span></b><span style='mso-bidi-font-weight:bold'> menu |
---|
3025 | item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span |
---|
3026 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
3027 | mso-hansi-theme-font:major-latin'>Edit Constr./Add constraint equation</span></b> menu item. |
---|
3028 | From the menu, we want one of the two <b><span style='font-family:"Calibri",sans-serif; |
---|
3029 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>x:*:Scale</span></b><span |
---|
3030 | style='mso-bidi-font-weight:bold'> wild card phase fractions</span>; they are |
---|
3031 | at the bottom of the list </p> |
---|
3032 | |
---|
3033 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
---|
3034 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
3035 | id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:359.25pt; |
---|
3036 | height:155.25pt;visibility:visible;mso-wrap-style:square'> |
---|
3037 | <v:imagedata src="SequentialTutorial_files/image094.png" o:title="" croptop="3844f" |
---|
3038 | cropbottom="8174f" cropleft="3258f" cropright="2910f"/> |
---|
3039 | </v:shape><![endif]--><![if !vml]><img width=479 height=207 |
---|
3040 | src="SequentialTutorial_files/image145.png" v:shapes="Picture_x0020_26"><![endif]></span></p> |
---|
3041 | |
---|
3042 | <p class=MsoListParagraphCxSpMiddle>There will only be one possible matching |
---|
3043 | variable in the next window, so <span style='mso-bidi-font-weight:bold'>select |
---|
3044 | that and press </span><b><span style='font-family:"Calibri",sans-serif; |
---|
3045 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p> |
---|
3046 | |
---|
3047 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
3048 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1029" |
---|
3049 | type="#_x0000_t75" style='width:311.25pt;height:104.25pt;visibility:visible; |
---|
3050 | mso-wrap-style:square'> |
---|
3051 | <v:imagedata src="SequentialTutorial_files/image096.png" o:title="" croptop="5557f" |
---|
3052 | cropbottom="11943f" cropleft="3390f" cropright="3551f"/> |
---|
3053 | </v:shape><![endif]--><![if !vml]><img width=415 height=139 |
---|
3054 | src="SequentialTutorial_files/image146.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
---|
3055 | |
---|
3056 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3057 | |
---|
3058 | <p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined |
---|
3059 | constraints will then be shown. These two constraints do the same |
---|
3060 | thing for the first histogram and do not interfere but it is best to |
---|
3061 | remove the orignal constraint for simplicity.</p> |
---|
3062 | |
---|
3063 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
3064 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1028" |
---|
3065 | type="#_x0000_t75" style='width:249.75pt;height:83.25pt;visibility:visible; |
---|
3066 | mso-wrap-style:square'> |
---|
3067 | <v:imagedata src="SequentialTutorial_files/image098.png" o:title="" croptop="6527f" |
---|
3068 | cropbottom="13784f" cropleft="4299f" cropright="4371f"/> |
---|
3069 | </v:shape><![endif]--><![if !vml]><img width=333 height=111 |
---|
3070 | src="SequentialTutorial_files/image147.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
---|
3071 | |
---|
3072 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3073 | |
---|
3074 | <p class=MsoListParagraphCxSpMiddle>To remove the initial constrain |
---|
3075 | press the <b>Delete</b> button in front of the first constraint to remove |
---|
3076 | it.</p> |
---|
3077 | |
---|
3078 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
---|
3079 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
---|
3080 | id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:252.75pt; |
---|
3081 | height:84pt;visibility:visible;mso-wrap-style:square'> |
---|
3082 | <v:imagedata src="SequentialTutorial_files/image100.png" o:title="" croptop="7993f" |
---|
3083 | cropbottom="14017f" cropleft="4425f" cropright="4157f"/> |
---|
3084 | </v:shape><![endif]--><![if !vml]><img width=337 height=112 |
---|
3085 | src="SequentialTutorial_files/image148.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
---|
3086 | |
---|
3087 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3088 | |
---|
3089 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'> |
---|
3090 | 2. Start |
---|
3091 | the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif; |
---|
3092 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
---|
3093 | refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> |
---|
3094 | Three new columns appear at the end of the table for <b style='mso-bidi-font-weight: |
---|
3095 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
3096 | major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated |
---|
3097 | by the constraint) and the initial variables, <b style='mso-bidi-font-weight: |
---|
3098 | normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
---|
3099 | major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b |
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3100 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
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3101 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. |
---|
3102 | Changes to the R<sub>wp</sub> values are quite small, even though the |
---|
3103 | phase fraction for |
---|
3104 | the minor phase changes significantly. This indicates that the refinement is |
---|
3105 | relatively insensitive to these values. This would be a good argument |
---|
3106 | for fixing the value as a constant. </p> |
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3107 | |
---|
3108 | <h1>Step 9: Atomic parameter refinement</h1> |
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3109 | |
---|
3110 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
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3111 | |
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3112 | <p class=MsoListParagraphCxSpMiddle>The last thing we will add to the |
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3113 | refinement will be atomic parameters. Note that these are handled a bit |
---|
3114 | differently than the previous things we have refined. There is only one set of |
---|
3115 | coordinates for each phase and these will be refined for each histogram, but |
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3116 | are not saved individually, except in the summary table.</p> |
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3117 | |
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3118 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
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3119 | <p class=MsoListParagraphCxSpMiddle>This means that after the |
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3120 | sequential refinement has been run, the atomic parameters in the |
---|
3121 | phase(s) will correspond to the last histogram. |
---|
3122 | If we repeat the sequential refinement, the coordinates, etc. |
---|
3123 | from the last histogram will be used to fit the first histogram. This |
---|
3124 | may work fine, but if the values have changed significantly between |
---|
3125 | the first and last histogram, there could be problems. The Reverse order |
---|
3126 | checkbox on the Controls causes the sequential refinement to start with the |
---|
3127 | last histogram, which would avoid this issue. </p> |
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3128 | |
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3129 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
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3130 | |
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3131 | <p class=MsoListParagraphCxSpLast |
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3132 | style='text-indent:-.25in;mso-list:l1 level1 lfo16'> |
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3133 | 1. Select |
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3134 | the </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
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3135 | major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span |
---|
3136 | style='mso-bidi-font-weight:bold'> phase</span> to and then the <b |
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3137 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
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3138 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b> |
---|
3139 | tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span |
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3140 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
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3141 | mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight: |
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3142 | bold'> label</span> at the top of the atoms table, a refinement controls dialog |
---|
3143 | opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span |
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3144 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
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3145 | mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight: |
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3146 | bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and |
---|
3147 | </span><b><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: |
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3148 | major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic |
---|
3149 | displacement (Uiso) values.<span style='mso-spacerun:yes'> </span><span |
---|
3150 | style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family: |
---|
3151 | "Calibri",sans-serif;mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
---|
3152 | major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p> |
---|
3153 | |
---|
3154 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
3155 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1026" |
---|
3156 | type="#_x0000_t75" style='width:167.25pt;height:156pt;visibility:visible; |
---|
3157 | mso-wrap-style:square'> |
---|
3158 | <v:imagedata src="SequentialTutorial_files/image102.png" o:title=""/> |
---|
3159 | </v:shape><![endif]--><![if !vml]><img width=223 height=208 |
---|
3160 | src="SequentialTutorial_files/image149.png" v:shapes="Picture_x0020_31"><![endif]></span></p> |
---|
3161 | |
---|
3162 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3163 | <p class=MsoListParagraphCxSpMiddle>Note the change in the atom table:</p> |
---|
3164 | |
---|
3165 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
---|
3166 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025" |
---|
3167 | type="#_x0000_t75" style='width:353.25pt;height:152.25pt;visibility:visible; |
---|
3168 | mso-wrap-style:square'> |
---|
3169 | <v:imagedata src="SequentialTutorial_files/image104.png" o:title=""/> |
---|
3170 | </v:shape><![endif]--><![if !vml]><img width=471 height=203 |
---|
3171 | src="SequentialTutorial_files/image150.png" v:shapes="Picture_x0020_32"><![endif]></span></p> |
---|
3172 | |
---|
3173 | <p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared |
---|
3174 | directly in all histograms, no Copy or Copy flags menu item is needed or even |
---|
3175 | available. </p> |
---|
3176 | |
---|
3177 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
---|
3178 | |
---|
3179 | <p class=MsoListParagraphCxSpLast |
---|
3180 | style='text-indent:-.25in;mso-list:l1 level1 lfo16'> |
---|
3181 | 2. Start |
---|
3182 | the sequential refinement again with the <b><span style='font-family:"Calibri",sans-serif; |
---|
3183 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
---|
3184 | refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The |
---|
3185 | fits are somewhat at the higher temperatures, with R<sub>wp</sub> |
---|
3186 | values between 13.8 and 16.4. As would be expected the Uiso values |
---|
3187 | increase with temperature, but the Uiso values for the O atom are less |
---|
3188 | than 0.0 at the lowest temperature. This indicates that these data are |
---|
3189 | insufficient to determine atomic displacements accurately for such a |
---|
3190 | relatively light atom.</p> |
---|
3191 | |
---|
3192 | <p> |
---|
3193 | This completes the sequential refinement tutorial, although several more things |
---|
3194 | could be attempted to further improve the refinement quality. |
---|
3195 | |
---|
3196 | Be sure to save the project file by <span |
---|
3197 | style='mso-bidi-font-weight:bold'>selecting the </span><b><span |
---|
3198 | style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:major-latin; |
---|
3199 | mso-hansi-theme-font:major-latin'>File/Save project</span></b><span |
---|
3200 | style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a |
---|
3201 | later tutorial. |
---|
3202 | |
---|
3203 | In the <b |
---|
3204 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; |
---|
3205 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Parametric |
---|
3206 | Fitting and Pseudo Variables for Sequential Fits</span></b> tutorial, functions |
---|
3207 | of fitted parameters are computed and plotted and results are fitted to |
---|
3208 | equations of state.</p> |
---|
3209 | |
---|
3210 | </div> |
---|
3211 | |
---|
3212 | </body> |
---|
3213 | |
---|
3214 | </html> |
---|