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| 23 | <o:Author>Von Dreele</o:Author> |
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| 24 | <o:LastAuthor>Von Dreele</o:LastAuthor> |
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| 25 | <o:Revision>13</o:Revision> |
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| 26 | <o:TotalTime>694</o:TotalTime> |
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| 27 | <o:Created>2012-05-06T20:38:00Z</o:Created> |
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|---|
| 306 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 307 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 308 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 309 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 310 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 311 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 312 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 313 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 314 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 315 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 316 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 317 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 318 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 319 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 320 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 321 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 322 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 323 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 324 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 325 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 326 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 327 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 328 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 329 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 330 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 331 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 332 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 333 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 334 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 336 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 337 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 338 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 339 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 340 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 341 | </w:LatentStyles> |
|---|
| 342 | </xml><![endif]--> |
|---|
| 343 | <style> |
|---|
| 344 | <!-- |
|---|
| 345 | /* Font Definitions */ |
|---|
| 346 | @font-face |
|---|
| 347 | {font-family:Calibri; |
|---|
| 348 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 349 | mso-font-charset:0; |
|---|
| 350 | mso-generic-font-family:swiss; |
|---|
| 351 | mso-font-pitch:variable; |
|---|
| 352 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
|---|
| 353 | @font-face |
|---|
| 354 | {font-family:Tahoma; |
|---|
| 355 | panose-1:2 11 6 4 3 5 4 4 2 4; |
|---|
| 356 | mso-font-charset:0; |
|---|
| 357 | mso-generic-font-family:swiss; |
|---|
| 358 | mso-font-pitch:variable; |
|---|
| 359 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
|---|
| 360 | /* Style Definitions */ |
|---|
| 361 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 362 | {mso-style-unhide:no; |
|---|
| 363 | mso-style-qformat:yes; |
|---|
| 364 | mso-style-parent:""; |
|---|
| 365 | margin:0in; |
|---|
| 366 | margin-bottom:.0001pt; |
|---|
| 367 | mso-pagination:widow-orphan; |
|---|
| 368 | font-size:12.0pt; |
|---|
| 369 | font-family:"Times New Roman","serif"; |
|---|
| 370 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 371 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 372 | h1 |
|---|
| 373 | {mso-style-priority:9; |
|---|
| 374 | mso-style-unhide:no; |
|---|
| 375 | mso-style-qformat:yes; |
|---|
| 376 | mso-style-link:"Heading 1 Char"; |
|---|
| 377 | mso-margin-top-alt:auto; |
|---|
| 378 | margin-right:0in; |
|---|
| 379 | mso-margin-bottom-alt:auto; |
|---|
| 380 | margin-left:0in; |
|---|
| 381 | mso-pagination:widow-orphan; |
|---|
| 382 | mso-outline-level:1; |
|---|
| 383 | font-size:24.0pt; |
|---|
| 384 | font-family:"Times New Roman","serif"; |
|---|
| 385 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 386 | mso-fareast-theme-font:minor-fareast; |
|---|
| 387 | font-weight:bold;} |
|---|
| 388 | h2 |
|---|
| 389 | {mso-style-noshow:yes; |
|---|
| 390 | mso-style-priority:9; |
|---|
| 391 | mso-style-qformat:yes; |
|---|
| 392 | mso-style-link:"Heading 2 Char"; |
|---|
| 393 | mso-margin-top-alt:auto; |
|---|
| 394 | margin-right:0in; |
|---|
| 395 | mso-margin-bottom-alt:auto; |
|---|
| 396 | margin-left:0in; |
|---|
| 397 | mso-pagination:widow-orphan; |
|---|
| 398 | mso-outline-level:2; |
|---|
| 399 | font-size:18.0pt; |
|---|
| 400 | font-family:"Times New Roman","serif"; |
|---|
| 401 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 402 | mso-fareast-theme-font:minor-fareast; |
|---|
| 403 | font-weight:bold;} |
|---|
| 404 | h3 |
|---|
| 405 | {mso-style-noshow:yes; |
|---|
| 406 | mso-style-priority:9; |
|---|
| 407 | mso-style-qformat:yes; |
|---|
| 408 | mso-style-link:"Heading 3 Char"; |
|---|
| 409 | mso-margin-top-alt:auto; |
|---|
| 410 | margin-right:0in; |
|---|
| 411 | mso-margin-bottom-alt:auto; |
|---|
| 412 | margin-left:0in; |
|---|
| 413 | mso-pagination:widow-orphan; |
|---|
| 414 | mso-outline-level:3; |
|---|
| 415 | font-size:13.5pt; |
|---|
| 416 | font-family:"Times New Roman","serif"; |
|---|
| 417 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 418 | mso-fareast-theme-font:minor-fareast; |
|---|
| 419 | font-weight:bold;} |
|---|
| 420 | h4 |
|---|
| 421 | {mso-style-noshow:yes; |
|---|
| 422 | mso-style-priority:9; |
|---|
| 423 | mso-style-qformat:yes; |
|---|
| 424 | mso-style-link:"Heading 4 Char"; |
|---|
| 425 | mso-style-next:Normal; |
|---|
| 426 | margin-top:10.0pt; |
|---|
| 427 | margin-right:0in; |
|---|
| 428 | margin-bottom:0in; |
|---|
| 429 | margin-left:0in; |
|---|
| 430 | margin-bottom:.0001pt; |
|---|
| 431 | mso-pagination:widow-orphan lines-together; |
|---|
| 432 | page-break-after:avoid; |
|---|
| 433 | mso-outline-level:4; |
|---|
| 434 | font-size:13.0pt; |
|---|
| 435 | font-family:"Cambria","serif"; |
|---|
| 436 | mso-ascii-font-family:Cambria; |
|---|
| 437 | mso-ascii-theme-font:major-latin; |
|---|
| 438 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 439 | mso-fareast-theme-font:major-fareast; |
|---|
| 440 | mso-hansi-font-family:Cambria; |
|---|
| 441 | mso-hansi-theme-font:major-latin; |
|---|
| 442 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 443 | mso-bidi-theme-font:major-bidi; |
|---|
| 444 | color:#4F81BD; |
|---|
| 445 | mso-themecolor:accent1; |
|---|
| 446 | font-weight:bold; |
|---|
| 447 | font-style:italic;} |
|---|
| 448 | h5 |
|---|
| 449 | {mso-style-noshow:yes; |
|---|
| 450 | mso-style-priority:9; |
|---|
| 451 | mso-style-qformat:yes; |
|---|
| 452 | mso-style-link:"Heading 5 Char"; |
|---|
| 453 | mso-margin-top-alt:auto; |
|---|
| 454 | margin-right:0in; |
|---|
| 455 | mso-margin-bottom-alt:auto; |
|---|
| 456 | margin-left:0in; |
|---|
| 457 | mso-pagination:widow-orphan; |
|---|
| 458 | mso-outline-level:5; |
|---|
| 459 | font-size:12.0pt; |
|---|
| 460 | font-family:"Times New Roman","serif"; |
|---|
| 461 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 462 | mso-fareast-theme-font:minor-fareast; |
|---|
| 463 | color:#4F4FFF; |
|---|
| 464 | font-weight:bold;} |
|---|
| 465 | a:link, span.MsoHyperlink |
|---|
| 466 | {mso-style-noshow:yes; |
|---|
| 467 | mso-style-priority:99; |
|---|
| 468 | color:blue; |
|---|
| 469 | text-decoration:underline; |
|---|
| 470 | text-underline:single;} |
|---|
| 471 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 472 | {mso-style-noshow:yes; |
|---|
| 473 | mso-style-priority:99; |
|---|
| 474 | color:purple; |
|---|
| 475 | text-decoration:underline; |
|---|
| 476 | text-underline:single;} |
|---|
| 477 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
|---|
| 478 | {mso-style-noshow:yes; |
|---|
| 479 | mso-style-priority:99; |
|---|
| 480 | mso-style-link:"Document Map Char"; |
|---|
| 481 | margin:0in; |
|---|
| 482 | margin-bottom:.0001pt; |
|---|
| 483 | mso-pagination:widow-orphan; |
|---|
| 484 | font-size:8.0pt; |
|---|
| 485 | font-family:"Tahoma","sans-serif"; |
|---|
| 486 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 487 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 488 | p |
|---|
| 489 | {mso-style-noshow:yes; |
|---|
| 490 | mso-style-priority:99; |
|---|
| 491 | mso-margin-top-alt:auto; |
|---|
| 492 | margin-right:0in; |
|---|
| 493 | mso-margin-bottom-alt:auto; |
|---|
| 494 | margin-left:0in; |
|---|
| 495 | mso-pagination:widow-orphan; |
|---|
| 496 | font-size:12.0pt; |
|---|
| 497 | font-family:"Times New Roman","serif"; |
|---|
| 498 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 499 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 500 | pre |
|---|
| 501 | {mso-style-noshow:yes; |
|---|
| 502 | mso-style-priority:99; |
|---|
| 503 | mso-style-link:"HTML Preformatted Char"; |
|---|
| 504 | margin:0in; |
|---|
| 505 | margin-bottom:.0001pt; |
|---|
| 506 | mso-pagination:widow-orphan; |
|---|
| 507 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
|---|
| 508 | font-size:10.0pt; |
|---|
| 509 | font-family:"Courier New"; |
|---|
| 510 | mso-fareast-font-family:"Times New Roman";} |
|---|
| 511 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 512 | {mso-style-noshow:yes; |
|---|
| 513 | mso-style-priority:99; |
|---|
| 514 | mso-style-link:"Balloon Text Char"; |
|---|
| 515 | margin:0in; |
|---|
| 516 | margin-bottom:.0001pt; |
|---|
| 517 | mso-pagination:widow-orphan; |
|---|
| 518 | font-size:8.0pt; |
|---|
| 519 | font-family:"Tahoma","sans-serif"; |
|---|
| 520 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 521 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 522 | span.MsoPlaceholderText |
|---|
| 523 | {mso-style-noshow:yes; |
|---|
| 524 | mso-style-priority:99; |
|---|
| 525 | mso-style-unhide:no; |
|---|
| 526 | color:gray;} |
|---|
| 527 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
|---|
| 528 | {mso-style-noshow:yes; |
|---|
| 529 | mso-style-priority:1; |
|---|
| 530 | mso-style-unhide:no; |
|---|
| 531 | mso-style-qformat:yes; |
|---|
| 532 | mso-style-parent:""; |
|---|
| 533 | margin:0in; |
|---|
| 534 | margin-bottom:.0001pt; |
|---|
| 535 | mso-pagination:widow-orphan; |
|---|
| 536 | font-size:12.0pt; |
|---|
| 537 | font-family:"Times New Roman","serif"; |
|---|
| 538 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 539 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 540 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 541 | {mso-style-noshow:yes; |
|---|
| 542 | mso-style-priority:34; |
|---|
| 543 | mso-style-unhide:no; |
|---|
| 544 | mso-style-qformat:yes; |
|---|
| 545 | margin-top:0in; |
|---|
| 546 | margin-right:0in; |
|---|
| 547 | margin-bottom:0in; |
|---|
| 548 | margin-left:.5in; |
|---|
| 549 | margin-bottom:.0001pt; |
|---|
| 550 | mso-add-space:auto; |
|---|
| 551 | mso-pagination:widow-orphan; |
|---|
| 552 | font-size:12.0pt; |
|---|
| 553 | font-family:"Times New Roman","serif"; |
|---|
| 554 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 555 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 556 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
|---|
| 557 | {mso-style-noshow:yes; |
|---|
| 558 | mso-style-priority:34; |
|---|
| 559 | mso-style-unhide:no; |
|---|
| 560 | mso-style-qformat:yes; |
|---|
| 561 | mso-style-type:export-only; |
|---|
| 562 | margin-top:0in; |
|---|
| 563 | margin-right:0in; |
|---|
| 564 | margin-bottom:0in; |
|---|
| 565 | margin-left:.5in; |
|---|
| 566 | margin-bottom:.0001pt; |
|---|
| 567 | mso-add-space:auto; |
|---|
| 568 | mso-pagination:widow-orphan; |
|---|
| 569 | font-size:12.0pt; |
|---|
| 570 | font-family:"Times New Roman","serif"; |
|---|
| 571 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 572 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 573 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
|---|
| 574 | {mso-style-noshow:yes; |
|---|
| 575 | mso-style-priority:34; |
|---|
| 576 | mso-style-unhide:no; |
|---|
| 577 | mso-style-qformat:yes; |
|---|
| 578 | mso-style-type:export-only; |
|---|
| 579 | margin-top:0in; |
|---|
| 580 | margin-right:0in; |
|---|
| 581 | margin-bottom:0in; |
|---|
| 582 | margin-left:.5in; |
|---|
| 583 | margin-bottom:.0001pt; |
|---|
| 584 | mso-add-space:auto; |
|---|
| 585 | mso-pagination:widow-orphan; |
|---|
| 586 | font-size:12.0pt; |
|---|
| 587 | font-family:"Times New Roman","serif"; |
|---|
| 588 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 589 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 590 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
|---|
| 591 | {mso-style-noshow:yes; |
|---|
| 592 | mso-style-priority:34; |
|---|
| 593 | mso-style-unhide:no; |
|---|
| 594 | mso-style-qformat:yes; |
|---|
| 595 | mso-style-type:export-only; |
|---|
| 596 | margin-top:0in; |
|---|
| 597 | margin-right:0in; |
|---|
| 598 | margin-bottom:0in; |
|---|
| 599 | margin-left:.5in; |
|---|
| 600 | margin-bottom:.0001pt; |
|---|
| 601 | mso-add-space:auto; |
|---|
| 602 | mso-pagination:widow-orphan; |
|---|
| 603 | font-size:12.0pt; |
|---|
| 604 | font-family:"Times New Roman","serif"; |
|---|
| 605 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 606 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 607 | span.MsoIntenseReference |
|---|
| 608 | {mso-style-priority:32; |
|---|
| 609 | mso-style-unhide:no; |
|---|
| 610 | mso-style-qformat:yes; |
|---|
| 611 | font-variant:small-caps; |
|---|
| 612 | color:#C0504D; |
|---|
| 613 | mso-themecolor:accent2; |
|---|
| 614 | letter-spacing:.25pt; |
|---|
| 615 | font-weight:bold; |
|---|
| 616 | text-decoration:underline; |
|---|
| 617 | text-underline:single;} |
|---|
| 618 | span.Heading1Char |
|---|
| 619 | {mso-style-name:"Heading 1 Char"; |
|---|
| 620 | mso-style-priority:9; |
|---|
| 621 | mso-style-unhide:no; |
|---|
| 622 | mso-style-locked:yes; |
|---|
| 623 | mso-style-link:"Heading 1"; |
|---|
| 624 | mso-ansi-font-size:24.0pt; |
|---|
| 625 | mso-bidi-font-size:24.0pt; |
|---|
| 626 | font-family:"Times New Roman","serif"; |
|---|
| 627 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 628 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 629 | mso-fareast-theme-font:minor-fareast; |
|---|
| 630 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 631 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 632 | mso-font-kerning:18.0pt; |
|---|
| 633 | font-weight:bold;} |
|---|
| 634 | span.Heading2Char |
|---|
| 635 | {mso-style-name:"Heading 2 Char"; |
|---|
| 636 | mso-style-noshow:yes; |
|---|
| 637 | mso-style-priority:9; |
|---|
| 638 | mso-style-unhide:no; |
|---|
| 639 | mso-style-locked:yes; |
|---|
| 640 | mso-style-link:"Heading 2"; |
|---|
| 641 | mso-ansi-font-size:18.0pt; |
|---|
| 642 | mso-bidi-font-size:18.0pt; |
|---|
| 643 | font-family:"Times New Roman","serif"; |
|---|
| 644 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 645 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 646 | mso-fareast-theme-font:minor-fareast; |
|---|
| 647 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 648 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 649 | font-weight:bold;} |
|---|
| 650 | span.Heading3Char |
|---|
| 651 | {mso-style-name:"Heading 3 Char"; |
|---|
| 652 | mso-style-noshow:yes; |
|---|
| 653 | mso-style-priority:9; |
|---|
| 654 | mso-style-unhide:no; |
|---|
| 655 | mso-style-locked:yes; |
|---|
| 656 | mso-style-link:"Heading 3"; |
|---|
| 657 | mso-ansi-font-size:13.5pt; |
|---|
| 658 | mso-bidi-font-size:13.5pt; |
|---|
| 659 | font-family:"Times New Roman","serif"; |
|---|
| 660 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 661 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 662 | mso-fareast-theme-font:minor-fareast; |
|---|
| 663 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 664 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 665 | font-weight:bold;} |
|---|
| 666 | span.Heading4Char |
|---|
| 667 | {mso-style-name:"Heading 4 Char"; |
|---|
| 668 | mso-style-noshow:yes; |
|---|
| 669 | mso-style-priority:9; |
|---|
| 670 | mso-style-unhide:no; |
|---|
| 671 | mso-style-locked:yes; |
|---|
| 672 | mso-style-link:"Heading 4"; |
|---|
| 673 | mso-ansi-font-size:13.0pt; |
|---|
| 674 | mso-bidi-font-size:13.0pt; |
|---|
| 675 | font-family:"Cambria","serif"; |
|---|
| 676 | mso-ascii-font-family:Cambria; |
|---|
| 677 | mso-ascii-theme-font:major-latin; |
|---|
| 678 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 679 | mso-fareast-theme-font:major-fareast; |
|---|
| 680 | mso-hansi-font-family:Cambria; |
|---|
| 681 | mso-hansi-theme-font:major-latin; |
|---|
| 682 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 683 | mso-bidi-theme-font:major-bidi; |
|---|
| 684 | color:#4F81BD; |
|---|
| 685 | mso-themecolor:accent1; |
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| 973 | |
|---|
| 974 | <div class=WordSection1> |
|---|
| 975 | |
|---|
| 976 | <h1><a name="_Toc504374004">Neutron CW Powder Data - Yttrium Iron/</a><span |
|---|
| 977 | class=SpellE><span style='mso-bookmark:_Toc504374004'>Aluminium</span></span><span |
|---|
| 978 | style='mso-bookmark:_Toc504374004'> Garnet</span></h1> |
|---|
| 979 | |
|---|
| 980 | <p class=MsoNormal>In this tutorial you will refine the structure of yttrium |
|---|
| 981 | iron/aluminum garnet using constant wavelength neutron data. The structure is |
|---|
| 982 | cubic with four different atomic sites two of which are occupied by both iron |
|---|
| 983 | and aluminum. The data was taken on the D1a powder diffractometer at the ILL, |
|---|
| 984 | Grenoble, France using 1.909Å wavelength neutrons.</p> |
|---|
| 985 | |
|---|
| 986 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 987 | href="Starting%20GSAS.htm">start GSAS-II</a>.</p> |
|---|
| 988 | |
|---|
| 989 | <h2>Step 1: read in the data file</h2> |
|---|
| 990 | |
|---|
| 991 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
|---|
| 992 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 993 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 994 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 995 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 996 | Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b> |
|---|
| 997 | menu item to read the data file into GSAS-II. This read option is set to read |
|---|
| 998 | any of the powder data formats (except neutron TOF time map files) defined for |
|---|
| 999 | GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items |
|---|
| 1000 | will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1001 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1002 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1003 | minor-latin'>cif</span></b></span> format or the <span class=SpellE><b |
|---|
| 1004 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1005 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1006 | Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles |
|---|
| 1007 | in degrees) used by <span class=SpellE>Topas</span>, etc.<span |
|---|
| 1008 | style='mso-spacerun:yes'> </span>Change the file directory to <b |
|---|
| 1009 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1010 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1011 | Calibri;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span |
|---|
| 1012 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1013 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1014 | minor-latin'> to find the file; you will need to change the file type to <b |
|---|
| 1015 | style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired |
|---|
| 1016 | file.</span></p> |
|---|
| 1017 | |
|---|
| 1018 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
|---|
| 1019 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1020 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1021 | the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1022 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1023 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1024 | minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1025 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1026 | Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog |
|---|
| 1027 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1028 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1029 | Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a |
|---|
| 1030 | Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1031 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1032 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1033 | minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1034 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1035 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1036 | minor-latin'> this the file you want?</span></b> Press <span class=GramE><b |
|---|
| 1037 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1038 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1039 | Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to |
|---|
| 1040 | proceed.</p> |
|---|
| 1041 | |
|---|
| 1042 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span |
|---|
| 1043 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1044 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1045 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1046 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1047 | Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument |
|---|
| 1048 | parameter file in the second dialog and press <b style='mso-bidi-font-weight: |
|---|
| 1049 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1050 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1051 | mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> |
|---|
| 1052 | |
|---|
| 1053 | <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1054 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1055 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1056 | minor-latin'>GSAS-II data tree</span></b> window will have several entries and |
|---|
| 1057 | the plot window will show the powder pattern</p> |
|---|
| 1058 | |
|---|
| 1059 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
|---|
| 1060 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1061 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1062 | <v:stroke joinstyle="miter"/> |
|---|
| 1063 | <v:formulas> |
|---|
| 1064 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1065 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1066 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1067 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1068 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1069 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1070 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1071 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1072 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1073 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1074 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1075 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1076 | </v:formulas> |
|---|
| 1077 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1078 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1079 | </v:shapetype><v:shape id="_x0000_i1045" type="#_x0000_t75" style='width:525pt; |
|---|
| 1080 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1081 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/> |
|---|
| 1082 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1083 | src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="_x0000_i1045"><![endif]></span></p> |
|---|
| 1084 | |
|---|
| 1085 | <h2>Step 2: Create the phase</h2> |
|---|
| 1086 | |
|---|
| 1087 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1088 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1089 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use |
|---|
| 1090 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1091 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1092 | Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to |
|---|
| 1093 | begin creation of the new phase for this garnet; enter a phase name in the |
|---|
| 1094 | dialog box, we assume <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1095 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1096 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1097 | minor-latin'>garnet</span></b>.</p> |
|---|
| 1098 | |
|---|
| 1099 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1100 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1101 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>At |
|---|
| 1102 | the bottom of the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1103 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1104 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1105 | minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1106 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1107 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1108 | minor-latin'>Phases</span></b> & click the <b style='mso-bidi-font-weight: |
|---|
| 1109 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1110 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1111 | mso-bidi-theme-font:minor-latin'>+</span></b> box to expand it. Then click on <b |
|---|
| 1112 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1113 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1114 | Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b |
|---|
| 1115 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1116 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1117 | Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b> |
|---|
| 1118 | window will appear and the <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1119 | id="_x0000_i1044" type="#_x0000_t75" style='width:622.5pt;height:323.25pt; |
|---|
| 1120 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1121 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/> |
|---|
| 1122 | </v:shape><![endif]--><![if !vml]><img border=0 width=830 height=431 |
|---|
| 1123 | src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="_x0000_i1044"><![endif]></span><b |
|---|
| 1124 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1125 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1126 | Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab is visible.</p> |
|---|
| 1127 | |
|---|
| 1128 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1129 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1130 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>The |
|---|
| 1131 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1132 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1133 | Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set |
|---|
| 1134 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1135 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1136 | Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>; other options |
|---|
| 1137 | will become valid in the future. Enter the space group <b style='mso-bidi-font-weight: |
|---|
| 1138 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1139 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1140 | mso-bidi-theme-font:minor-latin'>I a 3 d</span></b> (spaces between axial |
|---|
| 1141 | fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1142 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1143 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1144 | minor-latin'>Enter</span></b>, the space group information window will appear</p> |
|---|
| 1145 | |
|---|
| 1146 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1147 | id="Picture_x0020_3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:333.75pt; |
|---|
| 1148 | height:355.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1149 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/> |
|---|
| 1150 | </v:shape><![endif]--><![if !vml]><img border=0 width=445 height=474 |
|---|
| 1151 | src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
|---|
| 1152 | |
|---|
| 1153 | <p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1154 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1155 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1156 | minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1157 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1158 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1159 | minor-latin'>General</span></b> tab display will change (principally changes in |
|---|
| 1160 | lattice parameter display).</p> |
|---|
| 1161 | |
|---|
| 1162 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1163 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1164 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Enter |
|---|
| 1165 | the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1166 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1167 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1168 | minor-latin'>12.19</span></b>) in the appropriate field and press <b |
|---|
| 1169 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1170 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1171 | Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will |
|---|
| 1172 | change again to show the cell volume.</p> |
|---|
| 1173 | |
|---|
| 1174 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1175 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 1176 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click |
|---|
| 1177 | on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1178 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1179 | Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b |
|---|
| 1180 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1181 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1182 | Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window |
|---|
| 1183 | and select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1184 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1185 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add |
|---|
| 1186 | powder histograms</span></b> in the menu for this window. A <b |
|---|
| 1187 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1188 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1189 | Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear |
|---|
| 1190 | with only one choice <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1191 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1192 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1193 | minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>. |
|---|
| 1194 | Select it and press <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1195 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1196 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1197 | minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1198 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1199 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1200 | minor-latin'>Data</span></b> tab will change; press the <b style='mso-bidi-font-weight: |
|---|
| 1201 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1202 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1203 | mso-bidi-theme-font:minor-latin'>Show PWDR <span class=SpellE>garnet.raw</span>: |
|---|
| 1204 | BANK 1</span></b> check box; the window will change again</p> |
|---|
| 1205 | |
|---|
| 1206 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1207 | id="Picture_x0020_24" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:480pt; |
|---|
| 1208 | height:370.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1209 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/> |
|---|
| 1210 | </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=494 |
|---|
| 1211 | src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_24"><![endif]></span></p> |
|---|
| 1212 | |
|---|
| 1213 | <p class=MsoListParagraphCxSpLast>Ive pulled down the bottom of the window to |
|---|
| 1214 | show the whole thing. This window is the home of parameters that are both phase |
|---|
| 1215 | and data set dependent. These include phase fraction, crystallite size, <span |
|---|
| 1216 | class=SpellE>mustrain</span> & preferred orientation. None of these are |
|---|
| 1217 | needed for this refinement so you can unclick the <b style='mso-bidi-font-weight: |
|---|
| 1218 | normal'>Show</b> check box.</p> |
|---|
| 1219 | |
|---|
| 1220 | <h2><span class=GramE>Step 3.</span> Insert the atoms</h2> |
|---|
| 1221 | |
|---|
| 1222 | <p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1223 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1224 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1225 | minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for |
|---|
| 1226 | the garnet structure. The 6 sets of atom coordinates are:</p> |
|---|
| 1227 | |
|---|
| 1228 | <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 |
|---|
| 1229 | style='margin-left:30.2pt;border-collapse:collapse;border:none;mso-border-alt: |
|---|
| 1230 | solid windowtext .5pt;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'> |
|---|
| 1231 | <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'> |
|---|
| 1232 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1233 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1234 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1235 | mso-add-space:auto;text-align:center'>TYPE</p> |
|---|
| 1236 | </td> |
|---|
| 1237 | <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; |
|---|
| 1238 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1239 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1240 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1241 | mso-add-space:auto;text-align:center'>X</p> |
|---|
| 1242 | </td> |
|---|
| 1243 | <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; |
|---|
| 1244 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1245 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1246 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1247 | mso-add-space:auto;text-align:center'>Y</p> |
|---|
| 1248 | </td> |
|---|
| 1249 | <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; |
|---|
| 1250 | border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: |
|---|
| 1251 | solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1252 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1253 | mso-add-space:auto;text-align:center'>Z</p> |
|---|
| 1254 | </td> |
|---|
| 1255 | </tr> |
|---|
| 1256 | <tr style='mso-yfti-irow:1'> |
|---|
| 1257 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1258 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1259 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1260 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1261 | mso-add-space:auto;text-align:center'>Y</p> |
|---|
| 1262 | </td> |
|---|
| 1263 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1264 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1265 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1266 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1267 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1268 | mso-add-space:auto;text-align:center'>0.12500</p> |
|---|
| 1269 | </td> |
|---|
| 1270 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1271 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1272 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1273 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1274 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1275 | mso-add-space:auto;text-align:center'>0. 00000</p> |
|---|
| 1276 | </td> |
|---|
| 1277 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1278 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1279 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1280 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1281 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1282 | mso-add-space:auto;text-align:center'>0. 25000</p> |
|---|
| 1283 | </td> |
|---|
| 1284 | </tr> |
|---|
| 1285 | <tr style='mso-yfti-irow:2'> |
|---|
| 1286 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1287 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1288 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1289 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1290 | mso-add-space:auto;text-align:center'>FE</p> |
|---|
| 1291 | </td> |
|---|
| 1292 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1293 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1294 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1295 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1296 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1297 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1298 | </td> |
|---|
| 1299 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1300 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1301 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1302 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1303 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1304 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1305 | </td> |
|---|
| 1306 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1307 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1308 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1309 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1310 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1311 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1312 | </td> |
|---|
| 1313 | </tr> |
|---|
| 1314 | <tr style='mso-yfti-irow:3'> |
|---|
| 1315 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1316 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1317 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1318 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1319 | mso-add-space:auto;text-align:center'>AL</p> |
|---|
| 1320 | </td> |
|---|
| 1321 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1322 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1323 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1324 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1325 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1326 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1327 | </td> |
|---|
| 1328 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1329 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1330 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1331 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1332 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1333 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1334 | </td> |
|---|
| 1335 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1336 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1337 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1338 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1339 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1340 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1341 | </td> |
|---|
| 1342 | </tr> |
|---|
| 1343 | <tr style='mso-yfti-irow:4'> |
|---|
| 1344 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1345 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1346 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1347 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1348 | mso-add-space:auto;text-align:center'>AL</p> |
|---|
| 1349 | </td> |
|---|
| 1350 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1351 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1352 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1353 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1354 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1355 | mso-add-space:auto;text-align:center'>0.37500</p> |
|---|
| 1356 | </td> |
|---|
| 1357 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1358 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1359 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1360 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1361 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1362 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1363 | </td> |
|---|
| 1364 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1365 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1366 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1367 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1368 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1369 | mso-add-space:auto;text-align:center'>0.25000</p> |
|---|
| 1370 | </td> |
|---|
| 1371 | </tr> |
|---|
| 1372 | <tr style='mso-yfti-irow:5'> |
|---|
| 1373 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1374 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1375 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1376 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1377 | mso-add-space:auto;text-align:center'>FE</p> |
|---|
| 1378 | </td> |
|---|
| 1379 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1380 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1381 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1382 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1383 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1384 | mso-add-space:auto;text-align:center'>0.37500</p> |
|---|
| 1385 | </td> |
|---|
| 1386 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1387 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1388 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1389 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1390 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1391 | mso-add-space:auto;text-align:center'>0.00000</p> |
|---|
| 1392 | </td> |
|---|
| 1393 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1394 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1395 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1396 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1397 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1398 | mso-add-space:auto;text-align:center'>0.25000</p> |
|---|
| 1399 | </td> |
|---|
| 1400 | </tr> |
|---|
| 1401 | <tr style='mso-yfti-irow:6;mso-yfti-lastrow:yes'> |
|---|
| 1402 | <td width=107 valign=top style='width:80.6pt;border:solid windowtext 1.0pt; |
|---|
| 1403 | border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; |
|---|
| 1404 | padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1405 | <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; |
|---|
| 1406 | mso-add-space:auto;text-align:center'>O</p> |
|---|
| 1407 | </td> |
|---|
| 1408 | <td width=120 valign=top style='width:1.25in;border-top:none;border-left: |
|---|
| 1409 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1410 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1411 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1412 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1413 | mso-add-space:auto;text-align:center'>-0.03000</p> |
|---|
| 1414 | </td> |
|---|
| 1415 | <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: |
|---|
| 1416 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1417 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1418 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1419 | <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; |
|---|
| 1420 | mso-add-space:auto;text-align:center'>0.05000</p> |
|---|
| 1421 | </td> |
|---|
| 1422 | <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: |
|---|
| 1423 | none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; |
|---|
| 1424 | mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; |
|---|
| 1425 | mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> |
|---|
| 1426 | <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; |
|---|
| 1427 | mso-add-space:auto;text-align:center'>0.15000</p> |
|---|
| 1428 | </td> |
|---|
| 1429 | </tr> |
|---|
| 1430 | </table> |
|---|
| 1431 | |
|---|
| 1432 | <p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1433 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1434 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1435 | minor-latin'>Edit/Append atom</span></b> in the menu on the <b |
|---|
| 1436 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1437 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1438 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create |
|---|
| 1439 | the default set of atom places in the table; the table will look like</p> |
|---|
| 1440 | |
|---|
| 1441 | <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1442 | id="Picture_x0020_6" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt; |
|---|
| 1443 | height:195pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1444 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/> |
|---|
| 1445 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=260 |
|---|
| 1446 | src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p> |
|---|
| 1447 | |
|---|
| 1448 | <p class=MsoNormal>Then for each atom to be inserted, double click on the <b |
|---|
| 1449 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1450 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1451 | Calibri;mso-bidi-theme-font:minor-latin'>H</span></b> in the <b |
|---|
| 1452 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1453 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1454 | Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic |
|---|
| 1455 | Table will appear</p> |
|---|
| 1456 | |
|---|
| 1457 | <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1458 | id="Picture_x0020_7" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:582pt; |
|---|
| 1459 | height:208.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1460 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/> |
|---|
| 1461 | </v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278 |
|---|
| 1462 | src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p> |
|---|
| 1463 | |
|---|
| 1464 | <p class=MsoNormal>Each element has a small pull down selection for the |
|---|
| 1465 | possible valences (usually choose the zero one). Select <b style='mso-bidi-font-weight: |
|---|
| 1466 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1467 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1468 | mso-bidi-theme-font:minor-latin'>Y</span></b>, the Table will vanish and the <b |
|---|
| 1469 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1470 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1471 | Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b |
|---|
| 1472 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1473 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1474 | Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will |
|---|
| 1475 | change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1476 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1477 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1478 | minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1479 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1480 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1481 | minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1482 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1483 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1484 | minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use |
|---|
| 1485 | fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in |
|---|
| 1486 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1487 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1488 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave |
|---|
| 1489 | both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1490 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1491 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1492 | minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1493 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1494 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1495 | mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values. |
|---|
| 1496 | Your result should look like</p> |
|---|
| 1497 | |
|---|
| 1498 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1499 | id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt; |
|---|
| 1500 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1501 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/> |
|---|
| 1502 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1503 | src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_26"><![endif]></span><br |
|---|
| 1504 | clear=all> |
|---|
| 1505 | You can now do your first Rietveld refinement on this problem. To do this, do <b |
|---|
| 1506 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1507 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1508 | Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b |
|---|
| 1509 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1510 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1511 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a |
|---|
| 1512 | file dialog will ask you for a name for this project; you can change the |
|---|
| 1513 | directory if you wish. We assume the name <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1514 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1515 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1516 | minor-latin'>YAG</span></b>; the current project will be saved as <span |
|---|
| 1517 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1518 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1519 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span> |
|---|
| 1520 | and the first backup file (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1521 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1522 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1523 | minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the |
|---|
| 1524 | Rietveld refinement will be performed. By default, only the histogram scale |
|---|
| 1525 | factor (found under <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1526 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1527 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1528 | minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight: |
|---|
| 1529 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1530 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1531 | mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: |
|---|
| 1532 | BANK1</span></b> in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1533 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1534 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1535 | minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are |
|---|
| 1536 | refined. The resulting powder pattern</p> |
|---|
| 1537 | |
|---|
| 1538 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1539 | id="Picture_x0020_27" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt; |
|---|
| 1540 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1541 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/> |
|---|
| 1542 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1543 | src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
|---|
| 1544 | |
|---|
| 1545 | <p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span |
|---|
| 1546 | class=SpellE>Rwp</span> ~33%) and details can be found in the <span |
|---|
| 1547 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1548 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1549 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> |
|---|
| 1550 | file. What appears to be in error includes some structural features (Id first |
|---|
| 1551 | suspect site fractions for the Fe/Al sites) and something about the peak |
|---|
| 1552 | positions (lattice parameter & zero point). We can introduce all these |
|---|
| 1553 | parameters now.</p> |
|---|
| 1554 | |
|---|
| 1555 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1556 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1557 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1558 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1559 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1560 | Calibri;mso-bidi-theme-font:minor-latin'>PWDR garnet.raw:BaNK1/Instrument |
|---|
| 1561 | Parameters</span></b> and check the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1562 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1563 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1564 | minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b |
|---|
| 1565 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1566 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1567 | Calibri;mso-bidi-theme-font:minor-latin'>Zero.</span></b></p> |
|---|
| 1568 | |
|---|
| 1569 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1570 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1571 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1572 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1573 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1574 | Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b |
|---|
| 1575 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1576 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1577 | Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b |
|---|
| 1578 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1579 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1580 | Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p> |
|---|
| 1581 | |
|---|
| 1582 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1583 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1584 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next |
|---|
| 1585 | go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1586 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1587 | Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main <b |
|---|
| 1588 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1589 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1590 | Calibri;mso-bidi-theme-font:minor-latin'>Loaded Data</span></b> list in the <b |
|---|
| 1591 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1592 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1593 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will |
|---|
| 1594 | see an empty window with 3 tabs; <span class=GramE><b style='mso-bidi-font-weight: |
|---|
| 1595 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1596 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1597 | mso-bidi-theme-font:minor-latin'>Phase constraints</span></b> is</span> the one |
|---|
| 1598 | you want. Select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1599 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1600 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add |
|---|
| 1601 | equivalence</span></b> from the menu. You will see the following new window</p> |
|---|
| 1602 | |
|---|
| 1603 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1604 | id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1605 | height:271.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1606 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/> |
|---|
| 1607 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 |
|---|
| 1608 | src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p> |
|---|
| 1609 | |
|---|
| 1610 | <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b |
|---|
| 1611 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1612 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1613 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)</span></b> and |
|---|
| 1614 | press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1615 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1616 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will |
|---|
| 1617 | appear</p> |
|---|
| 1618 | |
|---|
| 1619 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1620 | id="Picture_x0020_28" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1621 | height:271.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1622 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/> |
|---|
| 1623 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362 |
|---|
| 1624 | src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
|---|
| 1625 | |
|---|
| 1626 | <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b |
|---|
| 1627 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1628 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1629 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and |
|---|
| 1630 | press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1631 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1632 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the |
|---|
| 1633 | first equivalence you need between the Fe and Al atoms that occupy the atom |
|---|
| 1634 | site at 0<span class=GramE>,0,0</span> in the cell. This shows up in the <b |
|---|
| 1635 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1636 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1637 | Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p> |
|---|
| 1638 | |
|---|
| 1639 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1640 | id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt; |
|---|
| 1641 | height:187.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1642 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/> |
|---|
| 1643 | </v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250 |
|---|
| 1644 | src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p> |
|---|
| 1645 | |
|---|
| 1646 | <p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b |
|---|
| 1647 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1648 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1649 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b |
|---|
| 1650 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1651 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1652 | Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to |
|---|
| 1653 | make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p> |
|---|
| 1654 | |
|---|
| 1655 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1656 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1657 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next |
|---|
| 1658 | select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1659 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1660 | Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from |
|---|
| 1661 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1662 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1663 | Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A |
|---|
| 1664 | now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1665 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1666 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1667 | minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press |
|---|
| 1668 | OK. Again you will see the same second window; select <b style='mso-bidi-font-weight: |
|---|
| 1669 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1670 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1671 | mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b> |
|---|
| 1672 | and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1673 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1674 | Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b |
|---|
| 1675 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1676 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1677 | Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> you |
|---|
| 1678 | may have to scroll down the list to see this and <b style='mso-bidi-font-weight: |
|---|
| 1679 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1680 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1681 | mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the |
|---|
| 1682 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1683 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1684 | Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should |
|---|
| 1685 | look like</p> |
|---|
| 1686 | |
|---|
| 1687 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1688 | id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt; |
|---|
| 1689 | height:187.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1690 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/> |
|---|
| 1691 | </v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250 |
|---|
| 1692 | src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p> |
|---|
| 1693 | |
|---|
| 1694 | <p class=MsoListParagraphCxSpMiddle>This process set the |
|---|
| 1695 | equivalences/constraints for the two Fe/Al sites in the garnet so that refinement |
|---|
| 1696 | of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1697 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1698 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1699 | minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1700 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1701 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1702 | mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II |
|---|
| 1703 | constraints will correct the site fractions and <span class=SpellE>Uiso</span> |
|---|
| 1704 | values so that they conform to the constraints as written. You need not be |
|---|
| 1705 | concerned about their starting values beforehand. Also note the way each |
|---|
| 1706 | parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1707 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1708 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1709 | minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b |
|---|
| 1710 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1711 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1712 | Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b |
|---|
| 1713 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1714 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1715 | Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b |
|---|
| 1716 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1717 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1718 | Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name |
|---|
| 1719 | and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1720 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1721 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1722 | minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p> |
|---|
| 1723 | |
|---|
| 1724 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span |
|---|
| 1725 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 1726 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1727 | to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1728 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1729 | Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b |
|---|
| 1730 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1731 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1732 | Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and |
|---|
| 1733 | select the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1734 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1735 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 1736 | tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1737 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1738 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1739 | minor-latin'>frac</span></b></span> values are unchanged from what you |
|---|
| 1740 | originally entered. Dont <span class=GramE>worry,</span> they will be |
|---|
| 1741 | corrected in the next refinement. We now have to set the refinement of <span |
|---|
| 1742 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1743 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1744 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> |
|---|
| 1745 | for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> |
|---|
| 1746 | we will show you one method now. Select row <b style='mso-bidi-font-weight: |
|---|
| 1747 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1748 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1749 | mso-bidi-theme-font:minor-latin'>1</span></b> for <span class=GramE>Fe(</span>2) |
|---|
| 1750 | and then holding the Ctrl key down select rows <b style='mso-bidi-font-weight: |
|---|
| 1751 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1752 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1753 | mso-bidi-theme-font:minor-latin'>2-4</span></b>; they will appear all gray. |
|---|
| 1754 | Next select <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1755 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1756 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set |
|---|
| 1757 | atom refinement flags</span></b> from the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1758 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1759 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1760 | minor-latin'>Atoms</span></b> menu; a new window will appear</p> |
|---|
| 1761 | |
|---|
| 1762 | <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1763 | id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt; |
|---|
| 1764 | height:252pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1765 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/> |
|---|
| 1766 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 |
|---|
| 1767 | src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span |
|---|
| 1768 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1769 | |
|---|
| 1770 | <p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight: |
|---|
| 1771 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1772 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1773 | mso-bidi-theme-font:minor-latin'>F site fraction</span></b>. You could select |
|---|
| 1774 | all <span class=GramE>three,</span> GSAS-II would refine <span class=SpellE><b |
|---|
| 1775 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1776 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1777 | Calibri;mso-bidi-theme-font:minor-latin'>frac</span></b></span> & <span |
|---|
| 1778 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1779 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1780 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> |
|---|
| 1781 | but not the coordinates as they are fixed as special positions in this case. |
|---|
| 1782 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1783 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1784 | Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b |
|---|
| 1785 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1786 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1787 | Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each |
|---|
| 1788 | of these atoms.</p> |
|---|
| 1789 | |
|---|
| 1790 | <p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1791 | id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; |
|---|
| 1792 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1793 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/> |
|---|
| 1794 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1795 | src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span |
|---|
| 1796 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1797 | |
|---|
| 1798 | <p class=MsoNormal>You are now ready for your second Rietveld refinement; |
|---|
| 1799 | select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1800 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1801 | Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from the |
|---|
| 1802 | GSAS-II data tree window. There is now a much better fit with <span |
|---|
| 1803 | class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p> |
|---|
| 1804 | |
|---|
| 1805 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1806 | id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; |
|---|
| 1807 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1808 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/> |
|---|
| 1809 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1810 | src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
|---|
| 1811 | |
|---|
| 1812 | <p class=MsoNormal>There appears to be some differences in peak intensities and |
|---|
| 1813 | an interesting offset at the low end of the pattern. Let us add the remaining |
|---|
| 1814 | atom parameters (<span class=SpellE>Uiso</span> for each and the <span |
|---|
| 1815 | class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight: |
|---|
| 1816 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1817 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1818 | mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b |
|---|
| 1819 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1820 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1821 | Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p> |
|---|
| 1822 | |
|---|
| 1823 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1824 | id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt; |
|---|
| 1825 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1826 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/> |
|---|
| 1827 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1828 | src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p> |
|---|
| 1829 | |
|---|
| 1830 | <p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1831 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1832 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1833 | mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al |
|---|
| 1834 | atoms now conform to the constraints. For each atom in turn, double click on |
|---|
| 1835 | the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight: |
|---|
| 1836 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1837 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1838 | mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b |
|---|
| 1839 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1840 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1841 | Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b |
|---|
| 1842 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1843 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1844 | Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your |
|---|
| 1845 | list should look like</p> |
|---|
| 1846 | |
|---|
| 1847 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1848 | id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt; |
|---|
| 1849 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1850 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/> |
|---|
| 1851 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1852 | src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 1853 | |
|---|
| 1854 | <p class=MsoNormal><span class=GramE>when</span> done. Now you can do your |
|---|
| 1855 | third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1856 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1857 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1858 | minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p> |
|---|
| 1859 | |
|---|
| 1860 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1861 | id="Picture_x0020_30" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt; |
|---|
| 1862 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1863 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/> |
|---|
| 1864 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1865 | src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_30"><![endif]></span></p> |
|---|
| 1866 | |
|---|
| 1867 | <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> |
|---|
| 1868 | ~8%. There is still an apparent peak offset at the ends of the pattern and |
|---|
| 1869 | perhaps some misfit of the peak widths.</p> |
|---|
| 1870 | |
|---|
| 1871 | <p class=MsoNormal>The latter are determined by the U, V & W parameters |
|---|
| 1872 | found in the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1873 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1874 | minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span |
|---|
| 1875 | class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window. |
|---|
| 1876 | Go there and select their <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1877 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1878 | mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>. |
|---|
| 1879 | Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1880 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1881 | minor-latin'>Sample Parameters</span></b>.</p> |
|---|
| 1882 | |
|---|
| 1883 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1884 | id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt; |
|---|
| 1885 | height:347.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1886 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/> |
|---|
| 1887 | </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463 |
|---|
| 1888 | src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p> |
|---|
| 1889 | |
|---|
| 1890 | <p class=MsoNormal>Notice that the Histogram scale factor is already being |
|---|
| 1891 | refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1892 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1893 | mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: |
|---|
| 1894 | minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight: |
|---|
| 1895 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1896 | minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; |
|---|
| 1897 | mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values |
|---|
| 1898 | will be in <span style='font-family:Symbol'>m</span>m if the <b |
|---|
| 1899 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1900 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1901 | Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is |
|---|
| 1902 | correct; enter 650 for that value. Now you can do another Rietveld refinement; |
|---|
| 1903 | the fit</p> |
|---|
| 1904 | |
|---|
| 1905 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1906 | id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt; |
|---|
| 1907 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1908 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/> |
|---|
| 1909 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1910 | src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p> |
|---|
| 1911 | |
|---|
| 1912 | <p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span |
|---|
| 1913 | class=SpellE>Rwp</span> = 4.87%. You can look at the <span class=SpellE><b |
|---|
| 1914 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1915 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 1916 | Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file |
|---|
| 1917 | for all the parameters and their respective <span class=SpellE>esds</span>. |
|---|
| 1918 | Ive pasted some of my results in below for you to compare.</p> |
|---|
| 1919 | |
|---|
| 1920 | <p class=MsoNormal><span style='font-family:"Courier New"'>Number of function |
|---|
| 1921 | calls: <span class=GramE>9<span style='mso-spacerun:yes'> </span>Number</span> |
|---|
| 1922 | of observations:<span style='mso-spacerun:yes'> </span>2677<span |
|---|
| 1923 | style='mso-spacerun:yes'> </span>Number of parameters:<span |
|---|
| 1924 | style='mso-spacerun:yes'> </span>20<o:p></o:p></span></p> |
|---|
| 1925 | |
|---|
| 1926 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1927 | style='mso-spacerun:yes'> </span>Refinement time =<span |
|---|
| 1928 | style='mso-spacerun:yes'> </span>2.802s,<span style='mso-spacerun:yes'> |
|---|
| 1929 | </span>0.934s/cycle, for 3 cycles<o:p></o:p></span></p> |
|---|
| 1930 | |
|---|
| 1931 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1932 | style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span> |
|---|
| 1933 | =<span style='mso-spacerun:yes'> </span>4.87%, chi**2 =<span |
|---|
| 1934 | style='mso-spacerun:yes'> </span>8893.61, reduced chi**2 =<span |
|---|
| 1935 | style='mso-spacerun:yes'> </span>3.35<o:p></o:p></span></p> |
|---|
| 1936 | |
|---|
| 1937 | <p class=MsoNormal><span style='font-family:"Courier New"'>
<o:p></o:p></span></p> |
|---|
| 1938 | |
|---|
| 1939 | <p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<span |
|---|
| 1940 | style='mso-spacerun:yes'> </span><span |
|---|
| 1941 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 1942 | |
|---|
| 1943 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1944 | style='mso-spacerun:yes'> </span><span class=GramE>name</span><span |
|---|
| 1945 | style='mso-spacerun:yes'> </span>x<span style='mso-spacerun:yes'> |
|---|
| 1946 | </span>y<span style='mso-spacerun:yes'> </span>z<span |
|---|
| 1947 | style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span |
|---|
| 1948 | style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><span |
|---|
| 1949 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 1950 | |
|---|
| 1951 | <p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p> |
|---|
| 1952 | |
|---|
| 1953 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1954 | style='mso-spacerun:yes'> </span><span class=GramE>Y(</span>1)<span |
|---|
| 1955 | style='mso-spacerun:yes'> </span>Y:<span |
|---|
| 1956 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 1957 | |
|---|
| 1958 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1959 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1960 | style='mso-spacerun:yes'> </span>0.12500<span style='mso-spacerun:yes'> |
|---|
| 1961 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
|---|
| 1962 | style='mso-spacerun:yes'> </span>1.000 0.00453<o:p></o:p></span></p> |
|---|
| 1963 | |
|---|
| 1964 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1965 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1966 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1967 | style='mso-spacerun:yes'> </span><span |
|---|
| 1968 | style='mso-spacerun:yes'> </span>0.00033<o:p></o:p></span></p> |
|---|
| 1969 | |
|---|
| 1970 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1971 | style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>2)<span |
|---|
| 1972 | style='mso-spacerun:yes'> </span>Fe:<span |
|---|
| 1973 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 1974 | |
|---|
| 1975 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1976 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1977 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
|---|
| 1978 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span |
|---|
| 1979 | style='mso-spacerun:yes'> </span>0.575 0.00347<o:p></o:p></span></p> |
|---|
| 1980 | |
|---|
| 1981 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1982 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 1983 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 1984 | style='mso-spacerun:yes'> </span>0.008 0.00056<o:p></o:p></span></p> |
|---|
| 1985 | |
|---|
| 1986 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1987 | style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>3)<span |
|---|
| 1988 | style='mso-spacerun:yes'> </span>Al:<span |
|---|
| 1989 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 1990 | |
|---|
| 1991 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1992 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 1993 | style='mso-spacerun:yes'> </span><span |
|---|
| 1994 | style='mso-spacerun:yes'> </span>0.00000<span style='mso-spacerun:yes'> |
|---|
| 1995 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span |
|---|
| 1996 | style='mso-spacerun:yes'> </span>0.425 0.00347<o:p></o:p></span></p> |
|---|
| 1997 | |
|---|
| 1998 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 1999 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 2000 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 2001 | style='mso-spacerun:yes'> </span>0.008 0.00056<o:p></o:p></span></p> |
|---|
| 2002 | |
|---|
| 2003 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2004 | style='mso-spacerun:yes'> </span><span class=GramE>Al(</span>4)<span |
|---|
| 2005 | style='mso-spacerun:yes'> </span>Al:<span |
|---|
| 2006 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 2007 | |
|---|
| 2008 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2009 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 2010 | style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> |
|---|
| 2011 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
|---|
| 2012 | style='mso-spacerun:yes'> </span>0.702-0.00021<o:p></o:p></span></p> |
|---|
| 2013 | |
|---|
| 2014 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2015 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 2016 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 2017 | style='mso-spacerun:yes'> </span>0.007 0.00069<o:p></o:p></span></p> |
|---|
| 2018 | |
|---|
| 2019 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2020 | style='mso-spacerun:yes'> </span><span class=GramE>Fe(</span>5)<span |
|---|
| 2021 | style='mso-spacerun:yes'> </span>Fe:<span |
|---|
| 2022 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 2023 | |
|---|
| 2024 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2025 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 2026 | style='mso-spacerun:yes'> </span>0.37500<span style='mso-spacerun:yes'> |
|---|
| 2027 | </span>0.00000<span style='mso-spacerun:yes'> </span>0.25000<span |
|---|
| 2028 | style='mso-spacerun:yes'> </span>0.298-0.00021<o:p></o:p></span></p> |
|---|
| 2029 | |
|---|
| 2030 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2031 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 2032 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 2033 | style='mso-spacerun:yes'> </span>0.007 0.00069<o:p></o:p></span></p> |
|---|
| 2034 | |
|---|
| 2035 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2036 | style='mso-spacerun:yes'> </span><span class=GramE>O(</span>6)<span |
|---|
| 2037 | style='mso-spacerun:yes'> </span>O:<span |
|---|
| 2038 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 2039 | |
|---|
| 2040 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2041 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 2042 | style='mso-spacerun:yes'> </span>-0.02940<span style='mso-spacerun:yes'> |
|---|
| 2043 | </span>0.05391<span style='mso-spacerun:yes'> </span>0.15061<span |
|---|
| 2044 | style='mso-spacerun:yes'> </span>1.000 0.00496<o:p></o:p></span></p> |
|---|
| 2045 | |
|---|
| 2046 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2047 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 2048 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 2049 | </span>0.00005<span style='mso-spacerun:yes'> </span>0.00006<span |
|---|
| 2050 | style='mso-spacerun:yes'> </span>0.00006<span |
|---|
| 2051 | style='mso-spacerun:yes'> </span>0.00025<o:p></o:p></span></p> |
|---|
| 2052 | |
|---|
| 2053 | <p class=MsoNormal><span style='font-family:"Courier New"'>
<o:p></o:p></span></p> |
|---|
| 2054 | |
|---|
| 2055 | <p class=MsoNormal><span style='font-family:"Courier New"'>Sample |
|---|
| 2056 | Parameters:<span |
|---|
| 2057 | style='mso-spacerun:yes'> |
|---|
| 2058 | </span><o:p></o:p></span></p> |
|---|
| 2059 | |
|---|
| 2060 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2061 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
|---|
| 2062 | style='mso-spacerun:yes'> </span>Scale<span |
|---|
| 2063 | style='mso-spacerun:yes'> </span>Absorption<span |
|---|
| 2064 | style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceX</span><span |
|---|
| 2065 | style='mso-spacerun:yes'> </span><span class=SpellE>DisplaceY</span><span |
|---|
| 2066 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 2067 | |
|---|
| 2068 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2069 | style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span |
|---|
| 2070 | style='mso-spacerun:yes'> </span>609.7746<span |
|---|
| 2071 | style='mso-spacerun:yes'> </span>0.0000<span |
|---|
| 2072 | style='mso-spacerun:yes'> </span>1759.4498<span |
|---|
| 2073 | style='mso-spacerun:yes'> </span>-2244.2982<span |
|---|
| 2074 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 2075 | |
|---|
| 2076 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2077 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 2078 | style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> |
|---|
| 2079 | </span>3.2463<span style='mso-spacerun:yes'> |
|---|
| 2080 | </span>50.3991<span style='mso-spacerun:yes'> </span>110.1830<span |
|---|
| 2081 | style='mso-spacerun:yes'> </span><o:p></o:p></span></p> |
|---|
| 2082 | |
|---|
| 2083 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2084 | style='mso-spacerun:yes'> |
|---|
| 2085 | </span><o:p></o:p></span></p> |
|---|
| 2086 | |
|---|
| 2087 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2088 | style='mso-spacerun:yes'> </span>Instrument Parameters:<span |
|---|
| 2089 | style='mso-spacerun:yes'> |
|---|
| 2090 | </span><o:p></o:p></span></p> |
|---|
| 2091 | |
|---|
| 2092 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2093 | style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span |
|---|
| 2094 | style='mso-spacerun:yes'> </span>Lam<span |
|---|
| 2095 | style='mso-spacerun:yes'> </span>Zero<span style='mso-spacerun:yes'> |
|---|
| 2096 | </span><span class=SpellE>Polariz</span>.<span |
|---|
| 2097 | style='mso-spacerun:yes'> </span>U<span |
|---|
| 2098 | style='mso-spacerun:yes'> </span>V<span |
|---|
| 2099 | style='mso-spacerun:yes'> </span>W <o:p></o:p></span></p> |
|---|
| 2100 | |
|---|
| 2101 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2102 | style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span |
|---|
| 2103 | style='mso-spacerun:yes'> </span>1.909000<span style='mso-spacerun:yes'> |
|---|
| 2104 | </span>-0.084918<span style='mso-spacerun:yes'> </span>0.000000<span |
|---|
| 2105 | style='mso-spacerun:yes'> </span>266.108676 -655.916341<span |
|---|
| 2106 | style='mso-spacerun:yes'> </span>585.853296 <o:p></o:p></span></p> |
|---|
| 2107 | |
|---|
| 2108 | <p class=MsoNormal><span style='font-family:"Courier New"'><span |
|---|
| 2109 | style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span |
|---|
| 2110 | style='mso-spacerun:yes'> </span>:<span |
|---|
| 2111 | style='mso-spacerun:yes'> </span>0.005611<span |
|---|
| 2112 | style='mso-spacerun:yes'> </span>3.981181<span |
|---|
| 2113 | style='mso-spacerun:yes'> </span>9.537597<span style='mso-spacerun:yes'> |
|---|
| 2114 | </span>5.489050 <o:p></o:p></span></p> |
|---|
| 2115 | |
|---|
| 2116 | <p class=MsoNormal>A useful display to examine is given by selecting <b |
|---|
| 2117 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2118 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: |
|---|
| 2119 | Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II |
|---|
| 2120 | data tree</p> |
|---|
| 2121 | |
|---|
| 2122 | <p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2123 | id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt; |
|---|
| 2124 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2125 | <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/> |
|---|
| 2126 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 2127 | src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span |
|---|
| 2128 | style='font-family:"Courier New"'><o:p></o:p></span></p> |
|---|
| 2129 | |
|---|
| 2130 | <p class=MsoNormal>This is a graphical rendering of the variance-covariance |
|---|
| 2131 | matrix from the last refinement. This matrix is symmetric about the diagonal; |
|---|
| 2132 | moving your cursor about it will display parameter names, values and <span |
|---|
| 2133 | class=SpellE>esds</span> on the diagonal and the covariance between a pair of |
|---|
| 2134 | parameters off the diagonal. Intense red or green indicates high covariance |
|---|
| 2135 | (green for + and red for -) and yellow is for close to zero covariance. High <span |
|---|
| 2136 | class=SpellE>covariances</span> naturally occur for profile coefficients and |
|---|
| 2137 | for background parameters. You can change the color scheme, the default is <span |
|---|
| 2138 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2139 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2140 | minor-latin'>RdYlGn</span></b></span>. If during the course of one of your |
|---|
| 2141 | refinements you see white bands in this display: that is the signature of some |
|---|
| 2142 | singularities in your refinement. The offending parameter(s) should not be |
|---|
| 2143 | refined independently; perhaps a constraint/equivalence is needed.</p> |
|---|
| 2144 | |
|---|
| 2145 | </div> |
|---|
| 2146 | |
|---|
| 2147 | </body> |
|---|
| 2148 | |
|---|
| 2149 | </html> |
|---|
