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| 307 | <w:LsdException Locked="false" Priority="61" SemiHidden="false" |
|---|
| 308 | UnhideWhenUsed="false" Name="Light List Accent 6"/> |
|---|
| 309 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 310 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 311 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 312 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 313 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 314 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 315 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 316 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 317 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 318 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 319 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 320 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 321 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 322 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 323 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 324 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 325 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 326 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 327 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 328 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 329 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 330 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 331 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 332 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 333 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 334 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 336 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 337 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 338 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 339 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 340 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 341 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 342 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 343 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 344 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 345 | </w:LatentStyles> |
|---|
| 346 | </xml><![endif]--> |
|---|
| 347 | <style> |
|---|
| 348 | <!-- |
|---|
| 349 | /* Font Definitions */ |
|---|
| 350 | @font-face |
|---|
| 351 | {font-family:Courier; |
|---|
| 352 | panose-1:2 7 4 9 2 2 5 2 4 4; |
|---|
| 353 | mso-font-alt:"Courier New"; |
|---|
| 354 | mso-font-charset:0; |
|---|
| 355 | mso-generic-font-family:modern; |
|---|
| 356 | mso-font-format:other; |
|---|
| 357 | mso-font-pitch:fixed; |
|---|
| 358 | mso-font-signature:3 0 0 0 1 0;} |
|---|
| 359 | @font-face |
|---|
| 360 | {font-family:"MS Mincho"; |
|---|
| 361 | panose-1:2 2 6 9 4 2 5 8 3 4; |
|---|
| 362 | mso-font-alt:"\FF2D\FF33 \660E\671D"; |
|---|
| 363 | mso-font-charset:128; |
|---|
| 364 | mso-generic-font-family:modern; |
|---|
| 365 | mso-font-pitch:fixed; |
|---|
| 366 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 367 | @font-face |
|---|
| 368 | {font-family:"MS Gothic"; |
|---|
| 369 | panose-1:2 11 6 9 7 2 5 8 2 4; |
|---|
| 370 | mso-font-alt:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 371 | mso-font-charset:128; |
|---|
| 372 | mso-generic-font-family:modern; |
|---|
| 373 | mso-font-pitch:fixed; |
|---|
| 374 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 375 | @font-face |
|---|
| 376 | {font-family:"MS Gothic"; |
|---|
| 377 | panose-1:2 11 6 9 7 2 5 8 2 4; |
|---|
| 378 | mso-font-alt:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 379 | mso-font-charset:128; |
|---|
| 380 | mso-generic-font-family:modern; |
|---|
| 381 | mso-font-pitch:fixed; |
|---|
| 382 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 383 | @font-face |
|---|
| 384 | {font-family:Cambria; |
|---|
| 385 | panose-1:2 4 5 3 5 4 6 3 2 4; |
|---|
| 386 | mso-font-charset:0; |
|---|
| 387 | mso-generic-font-family:roman; |
|---|
| 388 | mso-font-pitch:variable; |
|---|
| 389 | mso-font-signature:-536870145 1073743103 0 0 415 0;} |
|---|
| 390 | @font-face |
|---|
| 391 | {font-family:Calibri; |
|---|
| 392 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 393 | mso-font-charset:0; |
|---|
| 394 | mso-generic-font-family:swiss; |
|---|
| 395 | mso-font-pitch:variable; |
|---|
| 396 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
|---|
| 397 | @font-face |
|---|
| 398 | {font-family:"Lucida Grande"; |
|---|
| 399 | mso-font-alt:"Times New Roman"; |
|---|
| 400 | mso-font-charset:0; |
|---|
| 401 | mso-generic-font-family:auto; |
|---|
| 402 | mso-font-pitch:variable; |
|---|
| 403 | mso-font-signature:0 1342218751 0 0 447 0;} |
|---|
| 404 | @font-face |
|---|
| 405 | {font-family:"\@MS Gothic"; |
|---|
| 406 | panose-1:2 11 6 9 7 2 5 8 2 4; |
|---|
| 407 | mso-font-charset:128; |
|---|
| 408 | mso-generic-font-family:modern; |
|---|
| 409 | mso-font-pitch:fixed; |
|---|
| 410 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 411 | @font-face |
|---|
| 412 | {font-family:"\@MS Mincho"; |
|---|
| 413 | panose-1:2 2 6 9 4 2 5 8 3 4; |
|---|
| 414 | mso-font-charset:128; |
|---|
| 415 | mso-generic-font-family:modern; |
|---|
| 416 | mso-font-pitch:fixed; |
|---|
| 417 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 418 | /* Style Definitions */ |
|---|
| 419 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 420 | {mso-style-unhide:no; |
|---|
| 421 | mso-style-qformat:yes; |
|---|
| 422 | mso-style-parent:""; |
|---|
| 423 | margin:0in; |
|---|
| 424 | margin-bottom:.0001pt; |
|---|
| 425 | mso-pagination:widow-orphan; |
|---|
| 426 | font-size:12.0pt; |
|---|
| 427 | mso-bidi-font-size:10.0pt; |
|---|
| 428 | font-family:"Times New Roman","serif"; |
|---|
| 429 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 430 | mso-fareast-language:JA;} |
|---|
| 431 | h1 |
|---|
| 432 | {mso-style-priority:9; |
|---|
| 433 | mso-style-unhide:no; |
|---|
| 434 | mso-style-qformat:yes; |
|---|
| 435 | mso-style-link:"Heading 1 Char"; |
|---|
| 436 | mso-style-next:Normal; |
|---|
| 437 | margin-top:24.0pt; |
|---|
| 438 | margin-right:0in; |
|---|
| 439 | margin-bottom:0in; |
|---|
| 440 | margin-left:0in; |
|---|
| 441 | margin-bottom:.0001pt; |
|---|
| 442 | mso-pagination:widow-orphan lines-together; |
|---|
| 443 | page-break-after:avoid; |
|---|
| 444 | mso-outline-level:1; |
|---|
| 445 | font-size:18.0pt; |
|---|
| 446 | mso-bidi-font-size:16.0pt; |
|---|
| 447 | font-family:"Times New Roman","serif"; |
|---|
| 448 | mso-fareast-font-family:"MS Gothic"; |
|---|
| 449 | mso-font-kerning:0pt; |
|---|
| 450 | mso-fareast-language:JA; |
|---|
| 451 | font-weight:bold;} |
|---|
| 452 | h2 |
|---|
| 453 | {mso-style-noshow:yes; |
|---|
| 454 | mso-style-priority:9; |
|---|
| 455 | mso-style-qformat:yes; |
|---|
| 456 | mso-style-link:"Heading 2 Char"; |
|---|
| 457 | mso-style-next:Normal; |
|---|
| 458 | margin-top:10.0pt; |
|---|
| 459 | margin-right:0in; |
|---|
| 460 | margin-bottom:0in; |
|---|
| 461 | margin-left:0in; |
|---|
| 462 | margin-bottom:.0001pt; |
|---|
| 463 | mso-pagination:widow-orphan lines-together; |
|---|
| 464 | page-break-after:avoid; |
|---|
| 465 | mso-outline-level:2; |
|---|
| 466 | font-size:13.0pt; |
|---|
| 467 | font-family:"Calibri","sans-serif"; |
|---|
| 468 | mso-fareast-font-family:"MS Gothic"; |
|---|
| 469 | color:#4F81BD; |
|---|
| 470 | mso-fareast-language:JA; |
|---|
| 471 | font-weight:bold;} |
|---|
| 472 | a:link, span.MsoHyperlink |
|---|
| 473 | {mso-style-noshow:yes; |
|---|
| 474 | mso-style-priority:99; |
|---|
| 475 | color:blue; |
|---|
| 476 | mso-themecolor:hyperlink; |
|---|
| 477 | text-decoration:underline; |
|---|
| 478 | text-underline:single;} |
|---|
| 479 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 480 | {mso-style-noshow:yes; |
|---|
| 481 | mso-style-priority:99; |
|---|
| 482 | color:purple; |
|---|
| 483 | mso-themecolor:followedhyperlink; |
|---|
| 484 | text-decoration:underline; |
|---|
| 485 | text-underline:single;} |
|---|
| 486 | p |
|---|
| 487 | {mso-style-noshow:yes; |
|---|
| 488 | mso-style-priority:99; |
|---|
| 489 | mso-margin-top-alt:auto; |
|---|
| 490 | margin-right:0in; |
|---|
| 491 | mso-margin-bottom-alt:auto; |
|---|
| 492 | margin-left:0in; |
|---|
| 493 | mso-pagination:widow-orphan; |
|---|
| 494 | font-size:12.0pt; |
|---|
| 495 | font-family:"Times New Roman","serif"; |
|---|
| 496 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 497 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 498 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 499 | {mso-style-noshow:yes; |
|---|
| 500 | mso-style-priority:99; |
|---|
| 501 | mso-style-link:"Balloon Text Char"; |
|---|
| 502 | margin:0in; |
|---|
| 503 | margin-bottom:.0001pt; |
|---|
| 504 | mso-pagination:widow-orphan; |
|---|
| 505 | font-size:9.0pt; |
|---|
| 506 | font-family:"Lucida Grande"; |
|---|
| 507 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 508 | mso-fareast-language:JA;} |
|---|
| 509 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 510 | {mso-style-noshow:yes; |
|---|
| 511 | mso-style-priority:34; |
|---|
| 512 | mso-style-unhide:no; |
|---|
| 513 | mso-style-qformat:yes; |
|---|
| 514 | margin-top:0in; |
|---|
| 515 | margin-right:0in; |
|---|
| 516 | margin-bottom:0in; |
|---|
| 517 | margin-left:.5in; |
|---|
| 518 | margin-bottom:.0001pt; |
|---|
| 519 | mso-add-space:auto; |
|---|
| 520 | mso-pagination:widow-orphan; |
|---|
| 521 | font-size:12.0pt; |
|---|
| 522 | mso-bidi-font-size:10.0pt; |
|---|
| 523 | font-family:"Times New Roman","serif"; |
|---|
| 524 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 525 | mso-fareast-language:JA;} |
|---|
| 526 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
|---|
| 527 | {mso-style-noshow:yes; |
|---|
| 528 | mso-style-priority:34; |
|---|
| 529 | mso-style-unhide:no; |
|---|
| 530 | mso-style-qformat:yes; |
|---|
| 531 | mso-style-type:export-only; |
|---|
| 532 | margin-top:0in; |
|---|
| 533 | margin-right:0in; |
|---|
| 534 | margin-bottom:0in; |
|---|
| 535 | margin-left:.5in; |
|---|
| 536 | margin-bottom:.0001pt; |
|---|
| 537 | mso-add-space:auto; |
|---|
| 538 | mso-pagination:widow-orphan; |
|---|
| 539 | font-size:12.0pt; |
|---|
| 540 | mso-bidi-font-size:10.0pt; |
|---|
| 541 | font-family:"Times New Roman","serif"; |
|---|
| 542 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 543 | mso-fareast-language:JA;} |
|---|
| 544 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
|---|
| 545 | {mso-style-noshow:yes; |
|---|
| 546 | mso-style-priority:34; |
|---|
| 547 | mso-style-unhide:no; |
|---|
| 548 | mso-style-qformat:yes; |
|---|
| 549 | mso-style-type:export-only; |
|---|
| 550 | margin-top:0in; |
|---|
| 551 | margin-right:0in; |
|---|
| 552 | margin-bottom:0in; |
|---|
| 553 | margin-left:.5in; |
|---|
| 554 | margin-bottom:.0001pt; |
|---|
| 555 | mso-add-space:auto; |
|---|
| 556 | mso-pagination:widow-orphan; |
|---|
| 557 | font-size:12.0pt; |
|---|
| 558 | mso-bidi-font-size:10.0pt; |
|---|
| 559 | font-family:"Times New Roman","serif"; |
|---|
| 560 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 561 | mso-fareast-language:JA;} |
|---|
| 562 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
|---|
| 563 | {mso-style-noshow:yes; |
|---|
| 564 | mso-style-priority:34; |
|---|
| 565 | mso-style-unhide:no; |
|---|
| 566 | mso-style-qformat:yes; |
|---|
| 567 | mso-style-type:export-only; |
|---|
| 568 | margin-top:0in; |
|---|
| 569 | margin-right:0in; |
|---|
| 570 | margin-bottom:0in; |
|---|
| 571 | margin-left:.5in; |
|---|
| 572 | margin-bottom:.0001pt; |
|---|
| 573 | mso-add-space:auto; |
|---|
| 574 | mso-pagination:widow-orphan; |
|---|
| 575 | font-size:12.0pt; |
|---|
| 576 | mso-bidi-font-size:10.0pt; |
|---|
| 577 | font-family:"Times New Roman","serif"; |
|---|
| 578 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 579 | mso-fareast-language:JA;} |
|---|
| 580 | span.Heading1Char |
|---|
| 581 | {mso-style-name:"Heading 1 Char"; |
|---|
| 582 | mso-style-priority:9; |
|---|
| 583 | mso-style-unhide:no; |
|---|
| 584 | mso-style-locked:yes; |
|---|
| 585 | mso-style-parent:""; |
|---|
| 586 | mso-style-link:"Heading 1"; |
|---|
| 587 | mso-ansi-font-size:18.0pt; |
|---|
| 588 | mso-bidi-font-size:16.0pt; |
|---|
| 589 | font-family:"Times New Roman","serif"; |
|---|
| 590 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 591 | mso-fareast-font-family:"MS Gothic"; |
|---|
| 592 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 593 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 594 | mso-fareast-language:JA; |
|---|
| 595 | font-weight:bold;} |
|---|
| 596 | span.Heading2Char |
|---|
| 597 | {mso-style-name:"Heading 2 Char"; |
|---|
| 598 | mso-style-noshow:yes; |
|---|
| 599 | mso-style-priority:9; |
|---|
| 600 | mso-style-unhide:no; |
|---|
| 601 | mso-style-locked:yes; |
|---|
| 602 | mso-style-parent:""; |
|---|
| 603 | mso-style-link:"Heading 2"; |
|---|
| 604 | mso-ansi-font-size:13.0pt; |
|---|
| 605 | mso-bidi-font-size:13.0pt; |
|---|
| 606 | font-family:"Calibri","sans-serif"; |
|---|
| 607 | mso-ascii-font-family:Calibri; |
|---|
| 608 | mso-fareast-font-family:"MS Gothic"; |
|---|
| 609 | mso-hansi-font-family:Calibri; |
|---|
| 610 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 611 | color:#4F81BD; |
|---|
| 612 | font-weight:bold;} |
|---|
| 613 | span.BalloonTextChar |
|---|
| 614 | {mso-style-name:"Balloon Text Char"; |
|---|
| 615 | mso-style-noshow:yes; |
|---|
| 616 | mso-style-priority:99; |
|---|
| 617 | mso-style-unhide:no; |
|---|
| 618 | mso-style-locked:yes; |
|---|
| 619 | mso-style-parent:""; |
|---|
| 620 | mso-style-link:"Balloon Text"; |
|---|
| 621 | mso-ansi-font-size:9.0pt; |
|---|
| 622 | mso-bidi-font-size:9.0pt; |
|---|
| 623 | font-family:"Lucida Grande"; |
|---|
| 624 | mso-ascii-font-family:"Lucida Grande"; |
|---|
| 625 | mso-hansi-font-family:"Lucida Grande"; |
|---|
| 626 | mso-bidi-font-family:"Lucida Grande";} |
|---|
| 627 | .MsoChpDefault |
|---|
| 628 | {mso-style-type:export-only; |
|---|
| 629 | mso-default-props:yes; |
|---|
| 630 | font-size:10.0pt; |
|---|
| 631 | mso-ansi-font-size:10.0pt; |
|---|
| 632 | mso-bidi-font-size:10.0pt; |
|---|
| 633 | font-family:"Cambria","serif"; |
|---|
| 634 | mso-ascii-font-family:Cambria; |
|---|
| 635 | mso-fareast-font-family:"MS Mincho"; |
|---|
| 636 | mso-hansi-font-family:Cambria;} |
|---|
| 637 | @page WordSection1 |
|---|
| 638 | {size:8.5in 11.0in; |
|---|
| 639 | margin:1.0in 1.25in 1.0in 1.25in; |
|---|
| 640 | mso-header-margin:.5in; |
|---|
| 641 | mso-footer-margin:.5in; |
|---|
| 642 | mso-paper-source:0;} |
|---|
| 643 | div.WordSection1 |
|---|
| 644 | {page:WordSection1;} |
|---|
| 645 | /* List Definitions */ |
|---|
| 646 | @list l0 |
|---|
| 647 | {mso-list-id:177306416; |
|---|
| 648 | mso-list-type:hybrid; |
|---|
| 649 | mso-list-template-ids:113260986 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 650 | @list l0:level1 |
|---|
| 651 | {mso-level-tab-stop:none; |
|---|
| 652 | mso-level-number-position:left; |
|---|
| 653 | text-indent:-.25in;} |
|---|
| 654 | @list l0:level2 |
|---|
| 655 | {mso-level-number-format:alpha-lower; |
|---|
| 656 | mso-level-tab-stop:none; |
|---|
| 657 | mso-level-number-position:left; |
|---|
| 658 | text-indent:-.25in;} |
|---|
| 659 | @list l0:level3 |
|---|
| 660 | {mso-level-number-format:roman-lower; |
|---|
| 661 | mso-level-tab-stop:none; |
|---|
| 662 | mso-level-number-position:right; |
|---|
| 663 | text-indent:-9.0pt;} |
|---|
| 664 | @list l0:level4 |
|---|
| 665 | {mso-level-tab-stop:none; |
|---|
| 666 | mso-level-number-position:left; |
|---|
| 667 | text-indent:-.25in;} |
|---|
| 668 | @list l0:level5 |
|---|
| 669 | {mso-level-number-format:alpha-lower; |
|---|
| 670 | mso-level-tab-stop:none; |
|---|
| 671 | mso-level-number-position:left; |
|---|
| 672 | text-indent:-.25in;} |
|---|
| 673 | @list l0:level6 |
|---|
| 674 | {mso-level-number-format:roman-lower; |
|---|
| 675 | mso-level-tab-stop:none; |
|---|
| 676 | mso-level-number-position:right; |
|---|
| 677 | text-indent:-9.0pt;} |
|---|
| 678 | @list l0:level7 |
|---|
| 679 | {mso-level-tab-stop:none; |
|---|
| 680 | mso-level-number-position:left; |
|---|
| 681 | text-indent:-.25in;} |
|---|
| 682 | @list l0:level8 |
|---|
| 683 | {mso-level-number-format:alpha-lower; |
|---|
| 684 | mso-level-tab-stop:none; |
|---|
| 685 | mso-level-number-position:left; |
|---|
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| 1061 | <h1>Sequential refinement of multiple datasets CuCr<sub>2</sub>O<sub>4</sub> |
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| 1064 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1065 | |
|---|
| 1066 | <p class=MsoNormal>Sequential refinement is a way to fit a series of datasets |
|---|
| 1067 | with a set of closely related models that evolve over the course of the |
|---|
| 1068 | measurements.<span style='mso-spacerun:yes'> </span>Sequential refinements can |
|---|
| 1069 | be performed in three different ways: </p> |
|---|
| 1070 | |
|---|
| 1071 | <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; |
|---|
| 1072 | text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span |
|---|
| 1073 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1074 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>with |
|---|
| 1075 | differing starting parameters for each histogram</p> |
|---|
| 1076 | |
|---|
| 1077 | <p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space: |
|---|
| 1078 | auto;text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span |
|---|
| 1079 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1080 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>with |
|---|
| 1081 | the same starting parameters for each histogram</p> |
|---|
| 1082 | |
|---|
| 1083 | <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; |
|---|
| 1084 | text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span |
|---|
| 1085 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1086 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>where |
|---|
| 1087 | the resulting parameters after refinement with a histogram are used as the |
|---|
| 1088 | starting point for the next histogram.</p> |
|---|
| 1089 | |
|---|
| 1090 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1091 | |
|---|
| 1092 | <p class=MsoNormal>In this example, we will fit a temperature series. Note that |
|---|
| 1093 | it is also possible to fit a temperature series as a combined refinement and, |
|---|
| 1094 | as will be seen, one can still deal with thermal expansion (using the |
|---|
| 1095 | Hydrostatic/Elastic strain terms), but a combined refinement would average the |
|---|
| 1096 | atomic parameters across all temperatures. A sequential refinement allows each |
|---|
| 1097 | data set to determine the atomic parameters; their variation with temperature |
|---|
| 1098 | might be of interest.</p> |
|---|
| 1099 | |
|---|
| 1100 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 1101 | href="Starting%20GSAS.htm">start GSAS-II</a>. Some of the pictures in this |
|---|
| 1102 | tutorial are from a Mac OSX machine; these illustrate the differences in menu |
|---|
| 1103 | location from Windows/Linux machines.<span style='mso-fareast-font-family:"Times New Roman"; |
|---|
| 1104 | mso-fareast-theme-font:minor-fareast'><o:p></o:p></span></p> |
|---|
| 1105 | |
|---|
| 1106 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1107 | |
|---|
| 1108 | <p class=MsoNormal>This example assumes that one is already familiar with use of |
|---|
| 1109 | GSAS-II for simple refinements.</p> |
|---|
| 1110 | |
|---|
| 1111 | <h1>Step 1: Fit a single temperature. </h1> |
|---|
| 1112 | |
|---|
| 1113 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1114 | |
|---|
| 1115 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1116 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1117 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shapetype |
|---|
| 1118 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1119 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1120 | <v:stroke joinstyle="miter"/> |
|---|
| 1121 | <v:formulas> |
|---|
| 1122 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1123 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1124 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1125 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1126 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1127 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1128 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1129 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1130 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1131 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1132 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1133 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1134 | </v:formulas> |
|---|
| 1135 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1136 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1137 | </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_s1046" type="#_x0000_t75" |
|---|
| 1138 | style='position:absolute;left:0;text-align:left;margin-left:151.8pt; |
|---|
| 1139 | margin-top:0;width:203pt;height:69.5pt;z-index:251659264;visibility:visible; |
|---|
| 1140 | mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0; |
|---|
| 1141 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1142 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1143 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
|---|
| 1144 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1145 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1146 | <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/> |
|---|
| 1147 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1148 | </v:shape><![endif]--><![if !vml]><img width=271 height=93 |
|---|
| 1149 | src="SequentialTutorial_files/image002.jpg" align=right hspace=12 v:shapes="Picture_x0020_1"><![endif]>Use |
|---|
| 1150 | the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1151 | major-latin;mso-hansi-theme-font:major-latin'>Import/Phase/from CIF file menu |
|---|
| 1152 | item</span></b> to read the phase information </p> |
|---|
| 1153 | |
|---|
| 1154 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1155 | |
|---|
| 1156 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1157 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1158 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>In |
|---|
| 1159 | the file browser dialog window that is created, <span style='mso-bidi-font-weight: |
|---|
| 1160 | bold'>change the file type from<b> </b></span><b><span style='font-family: |
|---|
| 1161 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 1162 | major-latin'>CIF file</span> </b><span style='mso-bidi-font-weight:bold'>to<b> |
|---|
| 1163 | </b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1164 | major-latin;mso-hansi-theme-font:major-latin'>zip archive</span></b> and <span |
|---|
| 1165 | style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span |
|---|
| 1166 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1167 | mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1168 | bold'>file</span> (change the file directory to <b style='mso-bidi-font-weight: |
|---|
| 1169 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1170 | major-latin;mso-hansi-theme-font:major-latin'>Exercises/sequential</span></b>). |
|---|
| 1171 | Another dialog window will be created showing all the files in the zip archive. |
|---|
| 1172 | To simplify the view to only show the phase files, type <b style='mso-bidi-font-weight: |
|---|
| 1173 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1174 | major-latin;mso-hansi-theme-font:major-latin'>cif</span></b> (or <b |
|---|
| 1175 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1176 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CIF</span></b> |
|---|
| 1177 | case is ignored) into the filter. <span style='mso-bidi-font-weight:bold'>Select |
|---|
| 1178 | the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1179 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4.cif</span> |
|---|
| 1180 | </b><span style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span |
|---|
| 1181 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1182 | mso-hansi-theme-font:major-latin'>CuO.cif</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1183 | bold'>input files. Press<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1184 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. |
|---|
| 1185 | </p> |
|---|
| 1186 | |
|---|
| 1187 | <p class=MsoListParagraphCxSpMiddle>(Note that if files CuCr2O4.cif or the |
|---|
| 1188 | CuO.cif already exist, you will be asked to OK overwriting them.)</p> |
|---|
| 1189 | |
|---|
| 1190 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1191 | |
|---|
| 1192 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1193 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1194 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You |
|---|
| 1195 | will be asked sequentially for the name for each phase. The defaults (<b |
|---|
| 1196 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1197 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b> |
|---|
| 1198 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1199 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>) |
|---|
| 1200 | are fine, so <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1201 | major-latin;mso-hansi-theme-font:major-latin'>OK</span> </b><span |
|---|
| 1202 | style='mso-bidi-font-weight:bold'>can be pressed for each question</span>.<span |
|---|
| 1203 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1204 | |
|---|
| 1205 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1206 | |
|---|
| 1207 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1208 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1209 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 1210 | id="Picture_x0020_21" o:spid="_x0000_s1045" type="#_x0000_t75" style='position:absolute; |
|---|
| 1211 | left:0;text-align:left;margin-left:161.8pt;margin-top:0;width:213pt;height:89pt; |
|---|
| 1212 | z-index:251675648;visibility:visible;mso-wrap-style:square; |
|---|
| 1213 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1214 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1215 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1216 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
|---|
| 1217 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1218 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1219 | <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/> |
|---|
| 1220 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1221 | </v:shape><![endif]--><![if !vml]><img width=284 height=119 |
|---|
| 1222 | src="SequentialTutorial_files/image004.jpg" align=right hspace=12 v:shapes="Picture_x0020_21"><![endif]><span |
|---|
| 1223 | style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (<b style='mso-bidi-font-weight: |
|---|
| 1224 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1225 | major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b>) using <b><span |
|---|
| 1226 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1227 | mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b> |
|---|
| 1228 | to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b> |
|---|
| 1229 | </b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1230 | major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span |
|---|
| 1231 | style='mso-bidi-font-weight:bold'>and the<b> </b></span><b><span |
|---|
| 1232 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1233 | mso-hansi-theme-font:major-latin'>SeqTut.zip</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1234 | bold'>file<b>. </b>Select file<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1235 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> |
|---|
| 1236 | (use of the filter can again be helpful) and <span style='mso-bidi-font-weight: |
|---|
| 1237 | bold'>press<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1238 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. |
|---|
| 1239 | </p> |
|---|
| 1240 | |
|---|
| 1241 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape |
|---|
| 1242 | id="Picture_x0020_3" o:spid="_x0000_s1044" type="#_x0000_t75" style='position:absolute; |
|---|
| 1243 | left:0;text-align:left;margin-left:36pt;margin-top:0;width:161.7pt;height:157.3pt; |
|---|
| 1244 | z-index:251676672;visibility:visible;mso-wrap-style:square; |
|---|
| 1245 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1246 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1247 | mso-wrap-distance-bottom:0;mso-position-horizontal:absolute; |
|---|
| 1248 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
|---|
| 1249 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
|---|
| 1250 | mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1251 | <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/> |
|---|
| 1252 | <w:wrap type="topAndBottom"/> |
|---|
| 1253 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
|---|
| 1254 | <table cellpadding=0 cellspacing=0> |
|---|
| 1255 | <tr> |
|---|
| 1256 | <td width=48 height=0></td> |
|---|
| 1257 | </tr> |
|---|
| 1258 | <tr> |
|---|
| 1259 | <td></td> |
|---|
| 1260 | <td><img width=216 height=210 src="SequentialTutorial_files/image006.png" |
|---|
| 1261 | v:shapes="Picture_x0020_3"></td> |
|---|
| 1262 | </tr> |
|---|
| 1263 | </table> |
|---|
| 1264 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
|---|
| 1265 | style='mso-ignore:vglayout' clear=ALL> |
|---|
| 1266 | You will be shown the first few lines from the file. Confirm that the selected |
|---|
| 1267 | file is correct by <span style='mso-bidi-font-weight:bold'>pressing<b> </b></span><b><span |
|---|
| 1268 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1269 | mso-hansi-theme-font:major-latin'>OK</span>.</b> </p> |
|---|
| 1270 | |
|---|
| 1271 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1272 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_i1057" |
|---|
| 1273 | type="#_x0000_t75" style='width:237.75pt;height:125.25pt;visibility:visible; |
|---|
| 1274 | mso-wrap-style:square'> |
|---|
| 1275 | <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/> |
|---|
| 1276 | </v:shape><![endif]--><![if !vml]><img border=0 width=317 height=167 |
|---|
| 1277 | src="SequentialTutorial_files/image008.png" v:shapes="Picture_x0020_1"><![endif]></span></p> |
|---|
| 1278 | |
|---|
| 1279 | <p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file |
|---|
| 1280 | with the matching name (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1281 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1282 | mso-hansi-theme-font:major-latin'>OH_00.prm</span></b>) is read automatically. </p> |
|---|
| 1283 | |
|---|
| 1284 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1285 | |
|---|
| 1286 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1287 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 1288 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Map |
|---|
| 1289 | the phases to the data: After reading in the dataset, a window used to select |
|---|
| 1290 | phases is shown. <span style='mso-bidi-font-weight:bold'>Select both phases and |
|---|
| 1291 | press<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1292 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span>.</b><span |
|---|
| 1293 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1294 | |
|---|
| 1295 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1296 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" o:spid="_x0000_i1056" |
|---|
| 1297 | type="#_x0000_t75" style='width:176.25pt;height:146.25pt;visibility:visible; |
|---|
| 1298 | mso-wrap-style:square'> |
|---|
| 1299 | <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/> |
|---|
| 1300 | </v:shape><![endif]--><![if !vml]><img border=0 width=235 height=195 |
|---|
| 1301 | src="SequentialTutorial_files/image010.png" v:shapes="Picture_x0020_2"><![endif]></span></p> |
|---|
| 1302 | |
|---|
| 1303 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1304 | |
|---|
| 1305 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1306 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span |
|---|
| 1307 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 1308 | id="Picture_x0020_4" o:spid="_x0000_s1043" type="#_x0000_t75" style='position:absolute; |
|---|
| 1309 | left:0;text-align:left;margin-left:199.05pt;margin-top:0;width:250.25pt; |
|---|
| 1310 | height:127.15pt;z-index:251677696;visibility:visible;mso-wrap-style:square; |
|---|
| 1311 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1312 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1313 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1314 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
|---|
| 1315 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1316 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1317 | <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/> |
|---|
| 1318 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1319 | </v:shape><![endif]--><![if !vml]><img width=334 height=170 |
|---|
| 1320 | src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_4"><![endif]>We |
|---|
| 1321 | want to fit the lattice parameters, background, and a phase fraction |
|---|
| 1322 | initially.<span style='mso-spacerun:yes'> </span>To illustrate how constraints |
|---|
| 1323 | are used, we will refine both phase fractions, but constrain their sum to be |
|---|
| 1324 | one. To set up the constraint, <span style='mso-bidi-font-weight:bold'>click on |
|---|
| 1325 | the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1326 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Constraints</span> |
|---|
| 1327 | </b><span style='mso-bidi-font-weight:bold'>item</span> in the data tree and |
|---|
| 1328 | the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1329 | major-latin;mso-hansi-theme-font:major-latin'>Select tab/Histogram/Phase</span> |
|---|
| 1330 | </b><span style='mso-bidi-font-weight:bold'>menu<span |
|---|
| 1331 | style='mso-spacerun:yes'> </span>item</span>, and then <span style='mso-bidi-font-weight: |
|---|
| 1332 | bold'>click on the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1333 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Edit/Add</span> |
|---|
| 1334 | </b><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1335 | major-latin;mso-hansi-theme-font:major-latin'>constraint</span></b><span |
|---|
| 1336 | style='mso-bidi-font-weight:bold'> menu item<b>.</b></span></p> |
|---|
| 1337 | |
|---|
| 1338 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1339 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1055" |
|---|
| 1340 | type="#_x0000_t75" style='width:78pt;height:54pt;visibility:visible; |
|---|
| 1341 | mso-wrap-style:square'> |
|---|
| 1342 | <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/> |
|---|
| 1343 | </v:shape><![endif]--><![if !vml]><img border=0 width=104 height=72 |
|---|
| 1344 | src="SequentialTutorial_files/image014.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span |
|---|
| 1345 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1346 | |
|---|
| 1347 | <p class=MsoListParagraphCxSpMiddle>In the next window use a <b |
|---|
| 1348 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1349 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Filter</span></b> |
|---|
| 1350 | of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1351 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>scale</span></b> |
|---|
| 1352 | to make the list shorter and then <span style='mso-bidi-font-weight:bold'>select |
|---|
| 1353 | the phase fraction for the first phase<b> </b></span><b><span style='font-family: |
|---|
| 1354 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 1355 | major-latin'>0:0:Scale</span></b> (the second one, <b style='mso-bidi-font-weight: |
|---|
| 1356 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1357 | major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><span |
|---|
| 1358 | style='font-family:Courier'>,</span> would work too) </p> |
|---|
| 1359 | |
|---|
| 1360 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1361 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1054" |
|---|
| 1362 | type="#_x0000_t75" style='width:327.75pt;height:129pt;visibility:visible; |
|---|
| 1363 | mso-wrap-style:square'> |
|---|
| 1364 | <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/> |
|---|
| 1365 | </v:shape><![endif]--><![if !vml]><img border=0 width=437 height=172 |
|---|
| 1366 | src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span |
|---|
| 1367 | style='mso-spacerun:yes'> </span></p> |
|---|
| 1368 | |
|---|
| 1369 | <p class=MsoListParagraphCxSpMiddle>In the next window, either <span |
|---|
| 1370 | style='mso-bidi-font-weight:bold'>select the other phase fraction<b> (</b></span><b><span |
|---|
| 1371 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1372 | mso-hansi-theme-font:major-latin'>1:0:Scale</span></b><b><span |
|---|
| 1373 | style='font-family:Courier'>)</span></b><span style='font-family:"Cambria","serif"; |
|---|
| 1374 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> or select |
|---|
| 1375 | all phases (</span><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1376 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1377 | mso-hansi-theme-font:major-latin'>all:0:Scale</span></b><span style='font-family: |
|---|
| 1378 | "Cambria","serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p> |
|---|
| 1379 | |
|---|
| 1380 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1381 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053" |
|---|
| 1382 | type="#_x0000_t75" style='width:338.25pt;height:129.75pt;visibility:visible; |
|---|
| 1383 | mso-wrap-style:square'> |
|---|
| 1384 | <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/> |
|---|
| 1385 | </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=173 |
|---|
| 1386 | src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_10"><![endif]></span><span |
|---|
| 1387 | style='font-family:"Cambria","serif"'><o:p></o:p></span></p> |
|---|
| 1388 | |
|---|
| 1389 | <p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which |
|---|
| 1390 | forces the sum to be 1. (If the desired sum was different or different |
|---|
| 1391 | multipliers were desired, press the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1392 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1393 | mso-hansi-theme-font:major-latin'>Edit</span></b> button for the constraint.) </p> |
|---|
| 1394 | |
|---|
| 1395 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1396 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1052" |
|---|
| 1397 | type="#_x0000_t75" style='width:254.25pt;height:129pt;visibility:visible; |
|---|
| 1398 | mso-wrap-style:square'> |
|---|
| 1399 | <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/> |
|---|
| 1400 | </v:shape><![endif]--><![if !vml]><img border=0 width=339 height=172 |
|---|
| 1401 | src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_11"><![endif]></span></p> |
|---|
| 1402 | |
|---|
| 1403 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1404 | |
|---|
| 1405 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1406 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span |
|---|
| 1407 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now |
|---|
| 1408 | we select the variables to refine. </p> |
|---|
| 1409 | |
|---|
| 1410 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1411 | |
|---|
| 1412 | <p class=MsoListParagraphCxSpFirst><span style='mso-bidi-font-weight:bold'>Select |
|---|
| 1413 | the first phase</span> (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1414 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1415 | mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) <span style='mso-bidi-font-weight: |
|---|
| 1416 | bold'>click on the </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1417 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit |
|---|
| 1418 | cell</span></b><span style='mso-bidi-font-weight:bold'> option</span> (on the <b |
|---|
| 1419 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1420 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span></b> |
|---|
| 1421 | tab). (On a Mac you will likely need to click on the triangle to the left of |
|---|
| 1422 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1423 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase</span></b> |
|---|
| 1424 | entry to open the tree item). We also want to refine the phase fraction for |
|---|
| 1425 | this phase, so <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
|---|
| 1426 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1427 | mso-hansi-theme-font:major-latin'>Data</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1428 | bold'>tab, click on<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1429 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>show PWDR |
|---|
| 1430 | OH_00.fxye Bank 1</span></b> and <span style='mso-bidi-font-weight:bold'>click |
|---|
| 1431 | on the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1432 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase |
|---|
| 1433 | fraction</span> </b><span style='mso-bidi-font-weight:bold'>box</span> to cause |
|---|
| 1434 | that to be refined.<span style='mso-spacerun:yes'> </span></p> |
|---|
| 1435 | |
|---|
| 1436 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1437 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1051" |
|---|
| 1438 | type="#_x0000_t75" style='width:260.25pt;height:99pt;visibility:visible; |
|---|
| 1439 | mso-wrap-style:square'> |
|---|
| 1440 | <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/> |
|---|
| 1441 | </v:shape><![endif]--><![if !vml]><img border=0 width=347 height=132 |
|---|
| 1442 | src="SequentialTutorial_files/image022.jpg" v:shapes="Picture_x0020_7"><![endif]></span></p> |
|---|
| 1443 | |
|---|
| 1444 | <p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<b |
|---|
| 1445 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1446 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>), |
|---|
| 1447 | by <span style='mso-bidi-font-weight:bold'>selecting it</span> in the data |
|---|
| 1448 | tree. Then <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
|---|
| 1449 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1450 | mso-hansi-theme-font:major-latin'>General</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1451 | bold'>tab</span> and on <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span |
|---|
| 1452 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1453 | mso-hansi-theme-font:major-latin'>Refine unit cell</span></b> option. We also |
|---|
| 1454 | want to refine the phase fraction for this phase, so <span style='mso-bidi-font-weight: |
|---|
| 1455 | bold'>select the </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1456 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span |
|---|
| 1457 | style='mso-bidi-font-weight:bold'>tab, click on<b> </b></span><b><span |
|---|
| 1458 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1459 | mso-hansi-theme-font:major-latin'>show PWDR OH_00.fxye Bank 1</span></b> and <span |
|---|
| 1460 | style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span |
|---|
| 1461 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1462 | mso-hansi-theme-font:major-latin'>Phase fraction</span> </b><span |
|---|
| 1463 | style='mso-bidi-font-weight:bold'>box</span> to cause that to be refined.<span |
|---|
| 1464 | style='mso-spacerun:yes'> </span>Also <span style='mso-bidi-font-weight:bold'>click |
|---|
| 1465 | on the single<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1466 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b> |
|---|
| 1467 | (isotropic) term for this second phase.</p> |
|---|
| 1468 | |
|---|
| 1469 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1470 | |
|---|
| 1471 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_14" |
|---|
| 1472 | o:spid="_x0000_s1042" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1473 | text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt; |
|---|
| 1474 | z-index:251678720;visibility:visible;mso-wrap-style:square; |
|---|
| 1475 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1476 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1477 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1478 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1479 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1480 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1481 | <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/> |
|---|
| 1482 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1483 | </v:shape><![endif]--><![if !vml]><img width=346 height=123 |
|---|
| 1484 | src="SequentialTutorial_files/image024.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also |
|---|
| 1485 | <span style='mso-bidi-font-weight:bold'>select<b> </b>the<b> </b></span><b><span |
|---|
| 1486 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1487 | mso-hansi-theme-font:major-latin'>Background</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1488 | bold'>entry</span> under <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1489 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1490 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> in the |
|---|
| 1491 | GSAS-II data tree (for a Mac, you will likely need to click on the triangle to |
|---|
| 1492 | the left of the entry to open the tree item.) Confirm that <b |
|---|
| 1493 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1494 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background |
|---|
| 1495 | function</span></b> should already be set as <b style='mso-bidi-font-weight: |
|---|
| 1496 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1497 | major-latin;mso-hansi-theme-font:major-latin'>chebyshev</span></b> and the <b |
|---|
| 1498 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1499 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine</span></b> |
|---|
| 1500 | flag should be checked. <span style='mso-bidi-font-weight:bold'>Change the<b> </b></span><b><span |
|---|
| 1501 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1502 | mso-hansi-theme-font:major-latin'>No. coeff</span>. </b><span style='mso-bidi-font-weight: |
|---|
| 1503 | bold'>to<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1504 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>6</span></b> |
|---|
| 1505 | to introduce more background terms. </p> |
|---|
| 1506 | |
|---|
| 1507 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1508 | |
|---|
| 1509 | <p class=MsoListParagraphCxSpMiddle>The histogram scale factor, on the <b |
|---|
| 1510 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1511 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
|---|
| 1512 | Parameters</span></b> entry should already be set as refined by default, but |
|---|
| 1513 | you may want to confirm this.</p> |
|---|
| 1514 | |
|---|
| 1515 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1516 | |
|---|
| 1517 | <p class=MsoListParagraphCxSpMiddle>Finally, note that the first broad peak in |
|---|
| 1518 | these data is spurious. It is known to arise from the kapton window in the |
|---|
| 1519 | cryostat used for sample cooling; this was confirmed by collecting data without |
|---|
| 1520 | a sample. We could model this peak, but it is easier to simply drop the data |
|---|
| 1521 | below the first peak at ~5 degrees. To do this<b style='mso-bidi-font-weight: |
|---|
| 1522 | normal'>, </b><span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
|---|
| 1523 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1524 | mso-hansi-theme-font:major-latin'>Limits</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1525 | bold'>entry</span> for <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1526 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1527 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and in the <b |
|---|
| 1528 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1529 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Tmin/changed</span></b> |
|---|
| 1530 | box (to lower left) <span style='mso-bidi-font-weight:bold'>change it to </span><b><span |
|---|
| 1531 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1532 | mso-hansi-theme-font:major-latin'>4.5</span>.</b> <b style='mso-bidi-font-weight: |
|---|
| 1533 | normal'><i style='mso-bidi-font-style:normal'><u>Important</u></i></b>: you |
|---|
| 1534 | will have to select the data box (it will turn blue) and then enter the number |
|---|
| 1535 | (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1536 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>4.5</span></b>) |
|---|
| 1537 | and then click on some other box in the window so that the change registers. </p> |
|---|
| 1538 | |
|---|
| 1539 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1540 | |
|---|
| 1541 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1542 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>8.<span |
|---|
| 1543 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 1544 | id="Picture_x0020_15" o:spid="_x0000_s1041" type="#_x0000_t75" style='position:absolute; |
|---|
| 1545 | left:0;text-align:left;margin-left:102.2pt;margin-top:-53.75pt;width:153.4pt; |
|---|
| 1546 | height:236.55pt;z-index:251679744;visibility:visible;mso-wrap-style:square; |
|---|
| 1547 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1548 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1549 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1550 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1551 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1552 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1553 | <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/> |
|---|
| 1554 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1555 | </v:shape><![endif]--><![if !vml]><img width=205 height=315 |
|---|
| 1556 | src="SequentialTutorial_files/image026.png" align=right hspace=12 v:shapes="Picture_x0020_15"><![endif]>Optional: |
|---|
| 1557 | confirm that the initial parameters have been selected correctly for refinement |
|---|
| 1558 | using <span style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span |
|---|
| 1559 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1560 | mso-hansi-theme-font:major-latin'>Calculate/View LS parms</span> </b><span |
|---|
| 1561 | style='mso-bidi-font-weight:bold'>menu item</span> for the main GSAS-II data |
|---|
| 1562 | ttree window. There will be 15 refined parameters: <span style='font-family: |
|---|
| 1563 | Courier'>0::A</span>x (x=0,1,2) and <span style='font-family:Courier'>1::A</span>x |
|---|
| 1564 | (x=0,1,2,4), the reciprocal lattice metric terms for each phase; <span |
|---|
| 1565 | style='font-family:Courier'>:0:Scale</span>, the histogram scale factor, <span |
|---|
| 1566 | style='font-family:Courier'>:0:Back:</span>x (x=0-5), the six background |
|---|
| 1567 | coefficients and <span style='font-family:Courier'>::constr0</span> which is |
|---|
| 1568 | generated from the constraints. The phase factors, x<span style='font-family: |
|---|
| 1569 | Courier'>:0:Scale</span> (x=1,2) are shown as constrained. </p> |
|---|
| 1570 | |
|---|
| 1571 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1572 | |
|---|
| 1573 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1574 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>9.<span |
|---|
| 1575 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 1576 | style='mso-bidi-font-weight:bold'>Use the </span><b><span style='font-family: |
|---|
| 1577 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 1578 | major-latin'>Calculate/Refine</span></b><span style='mso-bidi-font-weight:bold'> |
|---|
| 1579 | main GSAS-II menu item</span> to initiate the refinement. Since the project has |
|---|
| 1580 | not been saved, you will be asked to select a name (and optionally a directory) |
|---|
| 1581 | for the GSAS-II project (.gpx) file.<span style='mso-spacerun:yes'> </span>The |
|---|
| 1582 | file name <span style='font-family:Courier'>SeqTut.gpx</span> is assumed here. |
|---|
| 1583 | The refinement progresses quickly to a Rw of ~16%. </p> |
|---|
| 1584 | |
|---|
| 1585 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1586 | |
|---|
| 1587 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1588 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>10.<span |
|---|
| 1589 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>There |
|---|
| 1590 | are several additional variables that should now be added. One should always |
|---|
| 1591 | refine a sample displacement parameter or perhaps instead a zero correction. In |
|---|
| 1592 | this case, the best choice is to <span style='mso-bidi-font-weight:bold'>add |
|---|
| 1593 | the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1594 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample X |
|---|
| 1595 | displ.</span> </b><span style='mso-bidi-font-weight:bold'>parameter</span> on |
|---|
| 1596 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1597 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
|---|
| 1598 | Parameters</span></b> section of histogram <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1599 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1600 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b>. (NB: a |
|---|
| 1601 | data range >>90 degrees is needed before the Sample Y displ. term can be |
|---|
| 1602 | included). Note that since this instrument is very well characterized, there is |
|---|
| 1603 | no need to refine any of the instrumental terms. </p> |
|---|
| 1604 | |
|---|
| 1605 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1606 | |
|---|
| 1607 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_13" |
|---|
| 1608 | o:spid="_x0000_s1040" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1609 | text-align:left;margin-left:230.4pt;margin-top:0;width:281.6pt;height:130.65pt; |
|---|
| 1610 | z-index:251666432;visibility:visible;mso-wrap-style:square; |
|---|
| 1611 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1612 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1613 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1614 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
|---|
| 1615 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1616 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1617 | <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/> |
|---|
| 1618 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1619 | </v:shape><![endif]--><![if !vml]><img width=375 height=174 |
|---|
| 1620 | src="SequentialTutorial_files/image028.png" align=right hspace=12 v:shapes="Picture_x0020_13"><![endif]><span |
|---|
| 1621 | style='mso-fareast-language:EN-US;mso-no-proof:yes'>Selecting</span><b> </b><span |
|---|
| 1622 | style='mso-bidi-font-weight:bold'>the<b> </b></span><b><span style='font-family: |
|---|
| 1623 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 1624 | major-latin'>PWDR OH_00.fxye Bank 1</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1625 | bold'>entry</span> shows the Rietveld plot and zooming in on different |
|---|
| 1626 | regions of the pattern provides insight on how the fit could be improved. You |
|---|
| 1627 | can alter the view to show the square root of the intensity (use the <b |
|---|
| 1628 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1629 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>S</span></b> |
|---|
| 1630 | key to toggle this). The background is not well fit in the low angle range and |
|---|
| 1631 | examination shows a hump of low-angle scattering from ~4.5 to 6 degrees. This |
|---|
| 1632 | is more easily fit by adding a background peak than extra terms to the |
|---|
| 1633 | background function. <span style='mso-bidi-font-weight:bold'>Select the<b> </b></span><b><span |
|---|
| 1634 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1635 | mso-hansi-theme-font:major-latin'>Background </span></b><span style='mso-bidi-font-weight: |
|---|
| 1636 | bold'>item</span> in histogram <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1637 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1638 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b> and <span |
|---|
| 1639 | style='mso-bidi-font-weight:bold'>change </span><b><span style='font-family: |
|---|
| 1640 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 1641 | major-latin'>Peaks in Background</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1642 | bold'>to<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1643 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1</span>.</b><span |
|---|
| 1644 | style='mso-spacerun:yes'> </span><span style='mso-bidi-font-weight:bold'>Change |
|---|
| 1645 | the<b> </b>peak position</span> (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1646 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1647 | mso-hansi-theme-font:major-latin'>pos</span></b>) to the approximate peak |
|---|
| 1648 | center (<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1649 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>5.25</span></b> |
|---|
| 1650 | degrees) and <span style='mso-bidi-font-weight:bold'>set the intensity (</span><b><span |
|---|
| 1651 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1652 | mso-hansi-theme-font:major-latin'>int</span></b><span style='mso-bidi-font-weight: |
|---|
| 1653 | bold'>) and Gaussian width<b> </b>(</span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1654 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>sig</span></b><span |
|---|
| 1655 | style='mso-bidi-font-weight:bold'>) to be refined</span>.<span |
|---|
| 1656 | style='mso-spacerun:yes'> </span><b style='mso-bidi-font-weight:normal'><i |
|---|
| 1657 | style='mso-bidi-font-style:normal'><u>Important</u></i></b>: note that one must |
|---|
| 1658 | click on another box to ensure that input is recorded.</p> |
|---|
| 1659 | |
|---|
| 1660 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1661 | |
|---|
| 1662 | <p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then add |
|---|
| 1663 | the position of this peak to the fit. </p> |
|---|
| 1664 | |
|---|
| 1665 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1666 | |
|---|
| 1667 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_16" |
|---|
| 1668 | o:spid="_x0000_s1039" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1669 | text-align:left;margin-left:211.1pt;margin-top:0;width:262.3pt;height:253.7pt; |
|---|
| 1670 | z-index:251680768;visibility:visible;mso-wrap-style:square; |
|---|
| 1671 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1672 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1673 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1674 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
|---|
| 1675 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1676 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1677 | <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/> |
|---|
| 1678 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1679 | </v:shape><![endif]--><![if !vml]><img width=350 height=338 |
|---|
| 1680 | src="SequentialTutorial_files/image030.png" align=right hspace=12 v:shapes="Picture_x0020_16"><![endif]>While |
|---|
| 1681 | in other projects I might postpone this until later, we can also start on |
|---|
| 1682 | improving the peak fit. We will do this by varying the sample broadening for |
|---|
| 1683 | the major phase (since the instrumental terms are very good.) <span |
|---|
| 1684 | style='mso-bidi-font-weight:bold'>Select the first phase (</span><b><span |
|---|
| 1685 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1686 | mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span style='mso-bidi-font-weight: |
|---|
| 1687 | bold'>)</span> and its <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1688 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span> </b><span |
|---|
| 1689 | style='mso-bidi-font-weight:bold'>tab</span>, <span style='mso-bidi-font-weight: |
|---|
| 1690 | bold'>click on the </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1691 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Cryst. Size</span></b><span |
|---|
| 1692 | style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1693 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>microstrain</span></b><span |
|---|
| 1694 | style='mso-bidi-font-weight:bold'> parameters</span> to add them to the |
|---|
| 1695 | fit.<span style='mso-spacerun:yes'> </span></p> |
|---|
| 1696 | |
|---|
| 1697 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1698 | |
|---|
| 1699 | <p class=MsoListParagraphCxSpMiddle>There are now 20 refined parameters and a |
|---|
| 1700 | repeat of the fitting (Use the Calculate/Refine menu item) causes the fit to |
|---|
| 1701 | improve to a wR of <16%.</p> |
|---|
| 1702 | |
|---|
| 1703 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1704 | |
|---|
| 1705 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span |
|---|
| 1706 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>11.<span |
|---|
| 1707 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>We |
|---|
| 1708 | can now <span style='mso-bidi-font-weight:bold'>include the position flag (</span><b><span |
|---|
| 1709 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1710 | mso-hansi-theme-font:major-latin'>pos/refine</span></b><span style='mso-bidi-font-weight: |
|---|
| 1711 | bold'>) for the background peak</span> in the refinement. Do this at the <b |
|---|
| 1712 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1713 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> |
|---|
| 1714 | item, as before. Be sure to click on some other box after clicking on the |
|---|
| 1715 | refine flag, so that the setting is recorded. </p> |
|---|
| 1716 | |
|---|
| 1717 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1718 | |
|---|
| 1719 | <p class=MsoListParagraphCxSpMiddle>Close examination of the pattern shows that |
|---|
| 1720 | the peak widths are still not as well fit as desired. Since strain broadening |
|---|
| 1721 | seems more significant that sample broadening, we could use an anisotropic |
|---|
| 1722 | strain model. Rather than choosing the relatively complex generalized model, we |
|---|
| 1723 | can introduce only two terms with the uniaxial model.<span |
|---|
| 1724 | style='mso-spacerun:yes'> </span>Trial and error will show that the 010 |
|---|
| 1725 | direction works best. Click on the first phase (<b style='mso-bidi-font-weight: |
|---|
| 1726 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1727 | major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) and <b |
|---|
| 1728 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1729 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b> |
|---|
| 1730 | tab and <span style='mso-bidi-font-weight:bold'>select<b> </b></span><b><span |
|---|
| 1731 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1732 | mso-hansi-theme-font:major-latin'>uniaxial</span></b> for the <b |
|---|
| 1733 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1734 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Mustrain |
|---|
| 1735 | model</span></b> and <span style='mso-bidi-font-weight:bold'>use<b> </b></span><b><span |
|---|
| 1736 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1737 | mso-hansi-theme-font:major-latin'>0 1 0</span> </b><span style='mso-bidi-font-weight: |
|---|
| 1738 | bold'>for the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1739 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Unique axis</span></b><b |
|---|
| 1740 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1741 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>, HKL</span></b> |
|---|
| 1742 | . <span style='mso-bidi-font-weight:bold'>Select refinement for both </span><b><span |
|---|
| 1743 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1744 | mso-hansi-theme-font:major-latin'>Equatorial</span></b><span style='mso-bidi-font-weight: |
|---|
| 1745 | bold'> and </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1746 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Axial |
|---|
| 1747 | mustrain</span>.</b> </p> |
|---|
| 1748 | |
|---|
| 1749 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1750 | |
|---|
| 1751 | <p class=MsoListParagraphCxSpMiddle>Repeating the refinement causes the wR to |
|---|
| 1752 | drop to ~14%. Clicking on the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1753 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1754 | mso-hansi-theme-font:major-latin'>Covariance</span></b> data tree item shows |
|---|
| 1755 | that the goodness of fit (GOF) is 1.16 (corresponding to a reduced <b |
|---|
| 1756 | style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande"; |
|---|
| 1757 | color:black'>χ</span></b><sup>2</sup> of 1.2) with 23 refined parameters. |
|---|
| 1758 | While atomic parameters could now be refined, as shown in the plot, this is |
|---|
| 1759 | clearly a good enough place to start refinement with all the datasets. </p> |
|---|
| 1760 | |
|---|
| 1761 | <p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US; |
|---|
| 1762 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1050" |
|---|
| 1763 | type="#_x0000_t75" style='width:339.75pt;height:255pt;visibility:visible; |
|---|
| 1764 | mso-wrap-style:square'> |
|---|
| 1765 | <v:imagedata src="SequentialTutorial_files/image032.png" o:title=""/> |
|---|
| 1766 | </v:shape><![endif]--><![if !vml]><img border=0 width=453 height=340 |
|---|
| 1767 | src="SequentialTutorial_files/image032.png" v:shapes="Picture_x0020_15"><![endif]></span></p> |
|---|
| 1768 | |
|---|
| 1769 | <h1>Step 2: Prepare for sequential fit. </h1> |
|---|
| 1770 | |
|---|
| 1771 | <p class=MsoListParagraph><o:p> </o:p></p> |
|---|
| 1772 | |
|---|
| 1773 | <p class=MsoNormal>There is one significant difference between fitting a |
|---|
| 1774 | sequence of datasets versus fitting a single data set. Rather than fitting |
|---|
| 1775 | lattice constants (for which there will be only one set for each phase in the |
|---|
| 1776 | entire refinement), we will use the Hydrostatic/Elastic strain terms |
|---|
| 1777 | (parameters <p>:<h>:Dxx) to treat the change in lattice parameters. |
|---|
| 1778 | These items describe the change in lattice parameters and appear in the Phase |
|---|
| 1779 | Data tab, where there is a set for each histogram assigned to the phase. We |
|---|
| 1780 | will make a switch to use this for the current dataset, in preparation for the |
|---|
| 1781 | sequential refinement with all datasets. </p> |
|---|
| 1782 | |
|---|
| 1783 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1784 | |
|---|
| 1785 | <p class=MsoNormal>Also at this point we will temporarily remove variables that |
|---|
| 1786 | could make the fit diverge as the lattice constants shift. As an example, when |
|---|
| 1787 | initially fitting a model with peaks that overlap with the observed peaks, but |
|---|
| 1788 | not very well, the fit might be improved by a change in the phase fractions |
|---|
| 1789 | (that might eliminate our impurity CuO phase) or make peaks quite a bit broader |
|---|
| 1790 | than appropriate, these changes are improbable and could result in a model that |
|---|
| 1791 | is less correct than the starting point but still be a local LS minimum. In |
|---|
| 1792 | such cases the best-fit model may never be found. Accordingly, we will turn off |
|---|
| 1793 | refinement of all parameters except those that determine peak positions (the |
|---|
| 1794 | Dxx terms) and the overall scale factor. We might include the background terms |
|---|
| 1795 | since they are unlikely to affect convergence. </p> |
|---|
| 1796 | |
|---|
| 1797 | <p class=MsoNormal><span style='mso-spacerun:yes'> </span></p> |
|---|
| 1798 | |
|---|
| 1799 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
|---|
| 1800 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1801 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 1802 | style='mso-bidi-font-weight:bold'>Select the first phase<b> (</b></span><b><span |
|---|
| 1803 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1804 | mso-hansi-theme-font:major-latin'>CuCr2O4</span>) </b><span style='mso-bidi-font-weight: |
|---|
| 1805 | bold'>and on the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1806 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>General</span> |
|---|
| 1807 | </b><span style='mso-bidi-font-weight:bold'>tab</span>, click on the <b |
|---|
| 1808 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1809 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Refine unit |
|---|
| 1810 | cell</span></b> option to <span style='mso-bidi-font-weight:bold'>turn off |
|---|
| 1811 | refinement</span>. </p> |
|---|
| 1812 | |
|---|
| 1813 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
|---|
| 1814 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1815 | id="Picture_x0020_9" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:404.25pt; |
|---|
| 1816 | height:86.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1817 | <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/> |
|---|
| 1818 | </v:shape><![endif]--><![if !vml]><img border=0 width=539 height=115 |
|---|
| 1819 | src="SequentialTutorial_files/image034.png" v:shapes="Picture_x0020_9"><![endif]></span></p> |
|---|
| 1820 | |
|---|
| 1821 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1822 | |
|---|
| 1823 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
|---|
| 1824 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1825 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>On |
|---|
| 1826 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1827 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b> |
|---|
| 1828 | tab, <span style='mso-bidi-font-weight:bold'>click on the<b> </b></span><b><span |
|---|
| 1829 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1830 | mso-hansi-theme-font:major-latin'>D11</span></b><span style='mso-bidi-font-weight: |
|---|
| 1831 | bold'>, </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1832 | major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span |
|---|
| 1833 | style='mso-bidi-font-weight:bold'> and </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1834 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D33</span></b><span |
|---|
| 1835 | style='mso-bidi-font-weight:bold'> terms</span> to refine the lattice strain |
|---|
| 1836 | terms. While here, to simplify convergence for the sequential refinement, where |
|---|
| 1837 | lattice constants change significantly, <span style='mso-bidi-font-weight:bold'>turn |
|---|
| 1838 | off the refinement of the three peak width terms and the phase fraction</span>. |
|---|
| 1839 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1840 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b> |
|---|
| 1841 | window should look something like</p> |
|---|
| 1842 | |
|---|
| 1843 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
|---|
| 1844 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1845 | id="Picture_x0020_72" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:264.75pt; |
|---|
| 1846 | height:254.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1847 | <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/> |
|---|
| 1848 | </v:shape><![endif]--><![if !vml]><img border=0 width=353 height=339 |
|---|
| 1849 | src="SequentialTutorial_files/image036.png" v:shapes="Picture_x0020_72"><![endif]></span></p> |
|---|
| 1850 | |
|---|
| 1851 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1852 | |
|---|
| 1853 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
|---|
| 1854 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1855 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 1856 | style='mso-bidi-font-weight:bold'>Click on the second phase</span> (<b |
|---|
| 1857 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1858 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuO</span></b>) |
|---|
| 1859 | and on the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1860 | major-latin;mso-hansi-theme-font:major-latin'>General</span></b><span |
|---|
| 1861 | style='mso-bidi-font-weight:bold'> tab</span>, click on the <b><span |
|---|
| 1862 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1863 | mso-hansi-theme-font:major-latin'>Refine unit cell</span></b><span |
|---|
| 1864 | style='mso-bidi-font-weight:bold'> option</span> to turn off refinement. </p> |
|---|
| 1865 | |
|---|
| 1866 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1867 | |
|---|
| 1868 | <p class=MsoListParagraphCxSpMiddle>On the <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1869 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span |
|---|
| 1870 | style='mso-bidi-font-weight:bold'> tab</span> for CuO, <span style='mso-bidi-font-weight: |
|---|
| 1871 | bold'>click on the </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1872 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D11</span></b><span |
|---|
| 1873 | style='mso-bidi-font-weight:bold'>, </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1874 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D22</span></b><span |
|---|
| 1875 | style='mso-bidi-font-weight:bold'>, and </span><b><span style='font-family: |
|---|
| 1876 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 1877 | major-latin'>D33</span></b><span style='mso-bidi-font-weight:bold'> terms</span> |
|---|
| 1878 | to refine the lattice strain terms and <span style='mso-bidi-font-weight:bold'>turn |
|---|
| 1879 | off refinement of the phase fraction</span>.<span style='mso-spacerun:yes'> |
|---|
| 1880 | </span>We could refine the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1881 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1882 | mso-hansi-theme-font:major-latin'>D13</span></b> term (which corresponds to the |
|---|
| 1883 | CuO β* angle), but we do not expect this to change much and expect the |
|---|
| 1884 | refinement to be relatively insensitive to this, due to the small number of CuO |
|---|
| 1885 | peaks that are in the pattern.)</p> |
|---|
| 1886 | |
|---|
| 1887 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1888 | |
|---|
| 1889 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1890 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1047" |
|---|
| 1891 | type="#_x0000_t75" style='width:264pt;height:252.75pt;visibility:visible; |
|---|
| 1892 | mso-wrap-style:square'> |
|---|
| 1893 | <v:imagedata src="SequentialTutorial_files/image037.png" o:title="" croptop="2615f" |
|---|
| 1894 | cropbottom="5827f" cropleft="4311f" cropright="4217f"/> |
|---|
| 1895 | </v:shape><![endif]--><![if !vml]><img border=0 width=352 height=337 |
|---|
| 1896 | src="SequentialTutorial_files/image038.png" v:shapes="Picture_x0020_71"><![endif]></span></p> |
|---|
| 1897 | |
|---|
| 1898 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1899 | |
|---|
| 1900 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
|---|
| 1901 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1902 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Also |
|---|
| 1903 | at this stage, <span style='mso-bidi-font-weight:bold'>turn off the all the |
|---|
| 1904 | background refinement terms</span> by clicking on <b style='mso-bidi-font-weight: |
|---|
| 1905 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1906 | major-latin;mso-hansi-theme-font:major-latin'>Background</span></b> on the histogram |
|---|
| 1907 | tree item and removing checks from all items (be sure to click elsewhere in the |
|---|
| 1908 | window before going on to the next step.) </p> |
|---|
| 1909 | |
|---|
| 1910 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1911 | |
|---|
| 1912 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_33" |
|---|
| 1913 | o:spid="_x0000_s1038" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1914 | text-align:left;margin-left:126.25pt;margin-top:682.5pt;width:177.45pt; |
|---|
| 1915 | height:234pt;z-index:251684864;visibility:visible;mso-wrap-style:square; |
|---|
| 1916 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1917 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1918 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1919 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1920 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1921 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1922 | <v:imagedata src="SequentialTutorial_files/image039.png" o:title="" croptop="2496f" |
|---|
| 1923 | cropbottom="6233f" cropleft="6198f" cropright="5868f"/> |
|---|
| 1924 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1925 | </v:shape><![endif]--><![if !vml]><img width=237 height=312 |
|---|
| 1926 | src="SequentialTutorial_files/image040.png" align=right hspace=12 v:shapes="Picture_x0020_33"><![endif]><span |
|---|
| 1927 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1928 | id="Picture_x0020_13" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:290.25pt; |
|---|
| 1929 | height:134.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1930 | <v:imagedata src="SequentialTutorial_files/image041.png" o:title="" croptop="4264f" |
|---|
| 1931 | cropbottom="9111f" cropleft="3592f" cropright="4103f"/> |
|---|
| 1932 | </v:shape><![endif]--><![if !vml]><img border=0 width=387 height=179 |
|---|
| 1933 | src="SequentialTutorial_files/image042.png" v:shapes="Picture_x0020_13"><![endif]></span></p> |
|---|
| 1934 | |
|---|
| 1935 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1936 | |
|---|
| 1937 | <p class=MsoListParagraphCxSpMiddle>Likewise, for the histogram Sample |
|---|
| 1938 | Parameters, <span style='mso-bidi-font-weight:bold'>turn off the<b> </b></span><b><span |
|---|
| 1939 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1940 | mso-hansi-theme-font:major-latin'>Sample X displ.</span> </b><span |
|---|
| 1941 | style='mso-bidi-font-weight:bold'>parameter</span> by clicking on the <b |
|---|
| 1942 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1943 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
|---|
| 1944 | Parameters</span></b> item in the histogram entries.</p> |
|---|
| 1945 | |
|---|
| 1946 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1947 | |
|---|
| 1948 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span |
|---|
| 1949 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 1950 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>One |
|---|
| 1951 | can confirm that the number of parameters is now 7 (3 Dxx terms for phase 1, 3 |
|---|
| 1952 | Dxx terms for phase 2 and a scale factor.) If the refinement is repeated, the |
|---|
| 1953 | fit quality does not change, since these parameters are completely equivalent |
|---|
| 1954 | to the previous. There may result in very non-zero values for the Dxx |
|---|
| 1955 | parameters, but these are much smaller than their uncertainties and are thus |
|---|
| 1956 | within noise of zero. </p> |
|---|
| 1957 | |
|---|
| 1958 | <h1>Step 3: Import the remaining datasets and duplicate information across |
|---|
| 1959 | histograms.</h1> |
|---|
| 1960 | |
|---|
| 1961 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1962 | |
|---|
| 1963 | <p class=MsoNormal>In this step we bring in the remaining data, duplicate the |
|---|
| 1964 | histogram parameters as well as the phase/histogram parameters and set up to |
|---|
| 1965 | perform a sequential fit. </p> |
|---|
| 1966 | |
|---|
| 1967 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1968 | |
|---|
| 1969 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span |
|---|
| 1970 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1971 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 1972 | id="Picture_x0020_17" o:spid="_x0000_s1037" type="#_x0000_t75" style='position:absolute; |
|---|
| 1973 | left:0;text-align:left;margin-left:109.05pt;margin-top:576.2pt;width:160.25pt; |
|---|
| 1974 | height:156.85pt;z-index:251681792;visibility:visible;mso-wrap-style:square; |
|---|
| 1975 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1976 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1977 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1978 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1979 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1980 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 1981 | <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="3745f" |
|---|
| 1982 | cropbottom="9062f" cropleft="6179f" cropright="6822f"/> |
|---|
| 1983 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1984 | </v:shape><![endif]--><![if !vml]><img width=214 height=209 |
|---|
| 1985 | src="SequentialTutorial_files/image044.png" align=right hspace=12 v:shapes="Picture_x0020_17"><![endif]>The |
|---|
| 1986 | remaining datasets are read <span style='mso-bidi-font-weight:bold'>using<b> </b></span><b><span |
|---|
| 1987 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1988 | mso-hansi-theme-font:major-latin'>Import/Powder Data/from GSAS powder data file</span></b> |
|---|
| 1989 | to open a file browser. Again <span style='mso-bidi-font-weight:bold'>select<b> |
|---|
| 1990 | </b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1991 | major-latin;mso-hansi-theme-font:major-latin'>zip archive</span> </b><span |
|---|
| 1992 | style='mso-bidi-font-weight:bold'>and the downloaded<b> </b></span><b><span |
|---|
| 1993 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1994 | mso-hansi-theme-font:major-latin'>SeqTut.zip</span></b> file. <span |
|---|
| 1995 | style='mso-bidi-font-weight:bold'>Select all the .</span><b><span |
|---|
| 1996 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 1997 | mso-hansi-theme-font:major-latin'>fxye</span></b><span style='mso-bidi-font-weight: |
|---|
| 1998 | bold'> files</span> except <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1999 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2000 | mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> (use of the filter can |
|---|
| 2001 | again be helpful to show just the data file; press <b style='mso-bidi-font-weight: |
|---|
| 2002 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2003 | major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b> and then |
|---|
| 2004 | unselect the one unneeded file). </p> |
|---|
| 2005 | |
|---|
| 2006 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2007 | |
|---|
| 2008 | <p class=MsoListParagraphCxSpMiddle>This time one must <span style='mso-bidi-font-weight: |
|---|
| 2009 | bold'>select the instrument parameter file</span>. </p> |
|---|
| 2010 | |
|---|
| 2011 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2012 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1045" |
|---|
| 2013 | type="#_x0000_t75" style='width:298.5pt;height:203.25pt;visibility:visible; |
|---|
| 2014 | mso-wrap-style:square'> |
|---|
| 2015 | <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="3160f" |
|---|
| 2016 | cropbottom="7136f" cropleft="3738f" cropright="3737f"/> |
|---|
| 2017 | </v:shape><![endif]--><![if !vml]><img border=0 width=398 height=271 |
|---|
| 2018 | src="SequentialTutorial_files/image046.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 2019 | |
|---|
| 2020 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2021 | |
|---|
| 2022 | <p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Set |
|---|
| 2023 | all data sets to use the two phases</span>, as before in step 1 #6. </p> |
|---|
| 2024 | |
|---|
| 2025 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2026 | |
|---|
| 2027 | <p class=MsoListParagraphCxSpMiddle>Note that the files must be read in in the |
|---|
| 2028 | sequence they will be processed. This is not an issue here, but for some |
|---|
| 2029 | sequential refinements, one may need to use multiple Import operations to read |
|---|
| 2030 | the files in the desired order or rename files so they are listed in the |
|---|
| 2031 | correct order in the file browser. </p> |
|---|
| 2032 | |
|---|
| 2033 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2034 | |
|---|
| 2035 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_18" |
|---|
| 2036 | o:spid="_x0000_s1036" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 2037 | text-align:left;margin-left:105.35pt;margin-top:0;width:156.55pt;height:84.25pt; |
|---|
| 2038 | z-index:251667456;visibility:visible;mso-wrap-style:square; |
|---|
| 2039 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2040 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2041 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2042 | mso-position-horizontal-relative:margin;mso-position-vertical:bottom; |
|---|
| 2043 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2044 | mso-height-percent:0;mso-width-relative:margin;mso-height-relative:page'> |
|---|
| 2045 | <v:imagedata src="SequentialTutorial_files/image047.png" o:title=""/> |
|---|
| 2046 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2047 | </v:shape><![endif]--><![if !vml]><img width=209 height=112 |
|---|
| 2048 | src="SequentialTutorial_files/image048.png" align=right hspace=12 v:shapes="Picture_x0020_18"><![endif]>Optional: |
|---|
| 2049 | Note that the default graphics mode is to display the last dataset read |
|---|
| 2050 | in.<span style='mso-spacerun:yes'> </span>If you want to see the entire |
|---|
| 2051 | ensemble of data sets, click on the main entry for any of the datasets (for |
|---|
| 2052 | example <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2053 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR |
|---|
| 2054 | OH_00.fxye Bank 1</span></b>), click on the frame of the plot window and press |
|---|
| 2055 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2056 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>m</span></b> |
|---|
| 2057 | key.<span style='mso-spacerun:yes'> </span>(Alternately, press the <b |
|---|
| 2058 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2059 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b> |
|---|
| 2060 | icon from the list at the bottom of plot, between the floppy disk and |
|---|
| 2061 | question mark icons and then select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2062 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2063 | mso-hansi-theme-font:major-latin'>m: toggle multidata plot</span></b> from the |
|---|
| 2064 | pop-up window). The <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2065 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2066 | mso-hansi-theme-font:major-latin'>U</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 2067 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2068 | major-latin;mso-hansi-theme-font:major-latin'>D</span></b>, <b |
|---|
| 2069 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2070 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>R</span></b> |
|---|
| 2071 | & <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2072 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>L</span></b> |
|---|
| 2073 | keys control the appearance of a waterfall plot. You can then select the <b |
|---|
| 2074 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2075 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>C</span></b> |
|---|
| 2076 | key for a contour plot of all the data; use <b style='mso-bidi-font-weight: |
|---|
| 2077 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2078 | major-latin;mso-hansi-theme-font:major-latin'>U</span></b> and <b |
|---|
| 2079 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2080 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D</span></b> |
|---|
| 2081 | keys to change the contrast.</p> |
|---|
| 2082 | |
|---|
| 2083 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2084 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14" o:spid="_x0000_i1044" |
|---|
| 2085 | type="#_x0000_t75" style='width:525pt;height:450pt;visibility:visible; |
|---|
| 2086 | mso-wrap-style:square'> |
|---|
| 2087 | <v:imagedata src="SequentialTutorial_files/image049.png" o:title=""/> |
|---|
| 2088 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 2089 | src="SequentialTutorial_files/image049.png" v:shapes="Picture_x0020_14"><![endif]></span></p> |
|---|
| 2090 | |
|---|
| 2091 | <p class=MsoListParagraphCxSpLast>Ive use <b style='mso-bidi-font-weight: |
|---|
| 2092 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2093 | major-latin;mso-hansi-theme-font:major-latin'>D</span></b> to increase the |
|---|
| 2094 | contrast & zoomed in to a location that shows the effect of temperature on |
|---|
| 2095 | the peak positions.</p> |
|---|
| 2096 | |
|---|
| 2097 | <h1>Step 4: Import the remaining datasets and duplicate information across |
|---|
| 2098 | histograms.</h1> |
|---|
| 2099 | |
|---|
| 2100 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2101 | |
|---|
| 2102 | <p class=MsoNormal>In this step we bring in the remaining data, duplicate the |
|---|
| 2103 | histogram parameters as well as the phase/histogram parameters and set up to |
|---|
| 2104 | perform a sequential fit. </p> |
|---|
| 2105 | |
|---|
| 2106 | <p class=MsoListParagraphCxSpFirst><o:p> </o:p></p> |
|---|
| 2107 | |
|---|
| 2108 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span |
|---|
| 2109 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 2110 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 2111 | id="Picture_x0020_19" o:spid="_x0000_s1035" type="#_x0000_t75" style='position:absolute; |
|---|
| 2112 | left:0;text-align:left;margin-left:18.3pt;margin-top:9.2pt;width:69.5pt; |
|---|
| 2113 | height:33pt;z-index:251668480;visibility:visible;mso-wrap-style:square; |
|---|
| 2114 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2115 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2116 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2117 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 2118 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2119 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2120 | <v:imagedata src="SequentialTutorial_files/image050.png" o:title=""/> |
|---|
| 2121 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2122 | </v:shape><![endif]--><![if !vml]><img width=93 height=44 |
|---|
| 2123 | src="SequentialTutorial_files/image051.jpg" align=right hspace=12 v:shapes="Picture_x0020_19"><![endif]>Copy |
|---|
| 2124 | the histogram parameters from the first histogram to the new ones: <span |
|---|
| 2125 | style='mso-bidi-font-weight:bold'>Select the original </span><b><span |
|---|
| 2126 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2127 | mso-hansi-theme-font:major-latin'>PWDR OH_00.fxye Bank 1</span></b><span |
|---|
| 2128 | style='mso-bidi-font-weight:bold'> entry</span>. Use menu command <b><span |
|---|
| 2129 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2130 | mso-hansi-theme-font:major-latin'>Commands/Copy params</span></b>. </p> |
|---|
| 2131 | |
|---|
| 2132 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2133 | |
|---|
| 2134 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_20" |
|---|
| 2135 | o:spid="_x0000_s1034" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 2136 | text-align:left;margin-left:111.35pt;margin-top:45.2pt;width:162.55pt; |
|---|
| 2137 | height:159.05pt;z-index:251669504;visibility:visible;mso-wrap-style:square; |
|---|
| 2138 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2139 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2140 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2141 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 2142 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2143 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2144 | <v:imagedata src="SequentialTutorial_files/image052.png" o:title=""/> |
|---|
| 2145 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2146 | </v:shape><![endif]--><![if !vml]><img width=217 height=212 |
|---|
| 2147 | src="SequentialTutorial_files/image053.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This |
|---|
| 2148 | causes a dialog box where the sections to be copied are selected. We need to |
|---|
| 2149 | duplicate the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2150 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 2151 | major-latin'>Limits</span></b>, <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2152 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2153 | mso-hansi-theme-font:major-latin'>Background</span></b> and <b |
|---|
| 2154 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2155 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sample |
|---|
| 2156 | Parameters</span></b> between all histograms. The <b style='mso-bidi-font-weight: |
|---|
| 2157 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2158 | major-latin;mso-hansi-theme-font:major-latin'>Instrument Parameters</span></b> |
|---|
| 2159 | have not been changed in this exercise and are all read from the same |
|---|
| 2160 | instrument parameter file, but there is no harm in copying them, so the default |
|---|
| 2161 | entries do not need to be changed. <span style='mso-bidi-font-weight:bold'>Press<b> |
|---|
| 2162 | </b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2163 | major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>. Note that all |
|---|
| 2164 | parameters are copied except measurement information such as setting angles, |
|---|
| 2165 | temperature, etc. </p> |
|---|
| 2166 | |
|---|
| 2167 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2168 | |
|---|
| 2169 | <p class=MsoListParagraphCxSpMiddle>An additional dialog window is shown which |
|---|
| 2170 | asks which histograms should receive the parameters. <span style='mso-bidi-font-weight: |
|---|
| 2171 | bold'>Press<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2172 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Set All</span></b><span |
|---|
| 2173 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2174 | mso-hansi-theme-font:major-latin'> </span>to select all remaining histograms |
|---|
| 2175 | and then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span |
|---|
| 2176 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2177 | mso-hansi-theme-font:major-latin'>OK</span>.</b> </p> |
|---|
| 2178 | |
|---|
| 2179 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2180 | |
|---|
| 2181 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2182 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1043" |
|---|
| 2183 | type="#_x0000_t75" style='width:161.25pt;height:159pt;visibility:visible; |
|---|
| 2184 | mso-wrap-style:square'> |
|---|
| 2185 | <v:imagedata src="SequentialTutorial_files/image054.png" o:title="" croptop="3169f" |
|---|
| 2186 | cropbottom="8776f" cropleft="6460f" cropright="6263f"/> |
|---|
| 2187 | </v:shape><![endif]--><![if !vml]><img border=0 width=215 height=212 |
|---|
| 2188 | src="SequentialTutorial_files/image055.png" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 2189 | |
|---|
| 2190 | <p class=MsoListParagraphCxSpLast>That the copy has been performed can be |
|---|
| 2191 | demonstrated by examining any of the additional histogram plots (to see the |
|---|
| 2192 | changed lower limit), etc. Next we need to copy the Phase/Histogram parameters |
|---|
| 2193 | within each phase. </p> |
|---|
| 2194 | |
|---|
| 2195 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2196 | |
|---|
| 2197 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span |
|---|
| 2198 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 2199 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 2200 | style='mso-bidi-font-weight:bold'>Select the first phase</span> (<b |
|---|
| 2201 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2202 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b>) |
|---|
| 2203 | and its <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2204 | major-latin;mso-hansi-theme-font:major-latin'>Data</span></b><span |
|---|
| 2205 | style='mso-bidi-font-weight:bold'> tab</span>. Then press the <b><span |
|---|
| 2206 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2207 | mso-hansi-theme-font:major-latin'>Copy?</span></b><span style='mso-bidi-font-weight: |
|---|
| 2208 | bold'> button for </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2209 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>PWDR |
|---|
| 2210 | OH_00.fxye Bank 1</span></b>;</p> |
|---|
| 2211 | |
|---|
| 2212 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2213 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1042" |
|---|
| 2214 | type="#_x0000_t75" style='width:272.25pt;height:312pt;visibility:visible; |
|---|
| 2215 | mso-wrap-style:square'> |
|---|
| 2216 | <v:imagedata src="SequentialTutorial_files/image056.png" o:title=""/> |
|---|
| 2217 | </v:shape><![endif]--><![if !vml]><img border=0 width=363 height=416 |
|---|
| 2218 | src="SequentialTutorial_files/image057.png" v:shapes="Picture_x0020_16"><![endif]></span><span |
|---|
| 2219 | style='mso-spacerun:yes'> </span></p> |
|---|
| 2220 | |
|---|
| 2221 | <p class=MsoListParagraphCxSpMiddle>a dialog window appears to select where to |
|---|
| 2222 | copy the parameters. At present GSAS-II includes the originating dataset in the |
|---|
| 2223 | list, and there is no harm in copying parameters to all histograms (including |
|---|
| 2224 | the origin), but this is a good chance to show how the toggle button is used. <span |
|---|
| 2225 | style='mso-bidi-font-weight:bold'>Select only the<b> </b></span><b><span |
|---|
| 2226 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2227 | mso-hansi-theme-font:major-latin'>OH_00.fxye</span></b> entry. Then press the <b><span |
|---|
| 2228 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2229 | mso-hansi-theme-font:major-latin'>Toggle All</span></b> button to invert the |
|---|
| 2230 | selections. Then <span style='mso-bidi-font-weight:bold'>press<b> </b></span><b><span |
|---|
| 2231 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2232 | mso-hansi-theme-font:major-latin'>OK</span></b>.</p> |
|---|
| 2233 | |
|---|
| 2234 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2235 | |
|---|
| 2236 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2237 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1041" |
|---|
| 2238 | type="#_x0000_t75" style='width:171.75pt;height:158.25pt;visibility:visible; |
|---|
| 2239 | mso-wrap-style:square'> |
|---|
| 2240 | <v:imagedata src="SequentialTutorial_files/image058.png" o:title="" croptop="3456f" |
|---|
| 2241 | cropbottom="9070f" cropleft="5898f" cropright="3179f"/> |
|---|
| 2242 | </v:shape><![endif]--><![if !vml]><img border=0 width=229 height=211 |
|---|
| 2243 | src="SequentialTutorial_files/image059.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 2244 | id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:156.75pt; |
|---|
| 2245 | height:156.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2246 | <v:imagedata src="SequentialTutorial_files/image060.png" o:title="" croptop="3744f" |
|---|
| 2247 | cropbottom="9050f" cropleft="6461f" cropright="7653f"/> |
|---|
| 2248 | </v:shape><![endif]--><![if !vml]><img border=0 width=209 height=209 |
|---|
| 2249 | src="SequentialTutorial_files/image061.png" v:shapes="Picture_x0020_22"><![endif]></span></p> |
|---|
| 2250 | |
|---|
| 2251 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2252 | |
|---|
| 2253 | <p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place |
|---|
| 2254 | by clicking Show for additional banks. </p> |
|---|
| 2255 | |
|---|
| 2256 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2257 | |
|---|
| 2258 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span |
|---|
| 2259 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 2260 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 2261 | style='mso-bidi-font-weight:bold'>Copy the Phase/Histogram parameters within |
|---|
| 2262 | the second phase</span> by clicking on it (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 2263 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2264 | mso-hansi-theme-font:major-latin'>CuO</span></b>) in the data tree (and |
|---|
| 2265 | possibly on the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2266 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 2267 | major-latin'>Data</span></b> tab.) Then press the <b><span style='font-family: |
|---|
| 2268 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 2269 | major-latin'>Copy?</span> </b><span style='mso-bidi-font-weight:bold'>button</span> |
|---|
| 2270 | and <span style='mso-bidi-font-weight:bold'>select the histograms</span> as |
|---|
| 2271 | done in the previous step</p> |
|---|
| 2272 | |
|---|
| 2273 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
|---|
| 2274 | |
|---|
| 2275 | <h1>Step 5: Setup and start the sequential refinement. </h1> |
|---|
| 2276 | |
|---|
| 2277 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2278 | |
|---|
| 2279 | <p class=MsoNormal>At this point we determine which histograms will be used in the |
|---|
| 2280 | fit and set that the resulting parameters from the results of each refinement |
|---|
| 2281 | will be used for the subsequent refinements.</p> |
|---|
| 2282 | |
|---|
| 2283 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2284 | |
|---|
| 2285 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
|---|
| 2286 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 2287 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 2288 | id="Picture_x0020_24" o:spid="_x0000_s1033" type="#_x0000_t75" style='position:absolute; |
|---|
| 2289 | left:0;text-align:left;margin-left:111.65pt;margin-top:90.2pt;width:162.85pt; |
|---|
| 2290 | height:156.85pt;z-index:251682816;visibility:visible;mso-wrap-style:square; |
|---|
| 2291 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2292 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2293 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2294 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 2295 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2296 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2297 | <v:imagedata src="SequentialTutorial_files/image062.png" o:title="" croptop="4033f" |
|---|
| 2298 | cropbottom="8773f" cropleft="6179f" cropright="5980f"/> |
|---|
| 2299 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2300 | </v:shape><![endif]--><![if !vml]><img width=217 height=209 |
|---|
| 2301 | src="SequentialTutorial_files/image063.png" align=right hspace=12 v:shapes="Picture_x0020_24"><![endif]>First, |
|---|
| 2302 | <span style='mso-bidi-font-weight:bold'>select the<b> </b></span><b><span |
|---|
| 2303 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2304 | mso-hansi-theme-font:major-latin'>Controls</span> </b><span style='mso-bidi-font-weight: |
|---|
| 2305 | bold'>item</span> in the data tree and press the <b><span style='font-family: |
|---|
| 2306 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 2307 | major-latin'>Select data</span> </b><span style='mso-bidi-font-weight:bold'>button</span>. |
|---|
| 2308 | </p> |
|---|
| 2309 | |
|---|
| 2310 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2311 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1039" |
|---|
| 2312 | type="#_x0000_t75" style='width:267pt;height:84.75pt;visibility:visible; |
|---|
| 2313 | mso-wrap-style:square'> |
|---|
| 2314 | <v:imagedata src="SequentialTutorial_files/image064.png" o:title=""/> |
|---|
| 2315 | </v:shape><![endif]--><![if !vml]><img border=0 width=356 height=113 |
|---|
| 2316 | src="SequentialTutorial_files/image065.png" v:shapes="Picture_x0020_25"><![endif]></span></p> |
|---|
| 2317 | |
|---|
| 2318 | <p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms |
|---|
| 2319 | can be selected (it would be equally valid to skip the first histogram, since |
|---|
| 2320 | that has already been fully fit). <span style='mso-bidi-font-weight:bold'>Press<b> |
|---|
| 2321 | </b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2322 | major-latin;mso-hansi-theme-font:major-latin'>OK</span></b> and note that the <b |
|---|
| 2323 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2324 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Controls</span></b> |
|---|
| 2325 | window now lists the number of datasets in the sequential refinement and two |
|---|
| 2326 | new controls. </p> |
|---|
| 2327 | |
|---|
| 2328 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2329 | |
|---|
| 2330 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
|---|
| 2331 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 2332 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 2333 | id="Picture_x0020_34" o:spid="_x0000_s1032" type="#_x0000_t75" style='position:absolute; |
|---|
| 2334 | left:0;text-align:left;margin-left:218.8pt;margin-top:225.2pt;width:270pt; |
|---|
| 2335 | height:95.75pt;z-index:251683840;visibility:visible;mso-wrap-style:square; |
|---|
| 2336 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2337 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2338 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2339 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 2340 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2341 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2342 | <v:imagedata src="SequentialTutorial_files/image066.png" o:title="" croptop="5426f" |
|---|
| 2343 | cropbottom="12546f" cropleft="3993f" cropright="3707f"/> |
|---|
| 2344 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2345 | </v:shape><![endif]--><![if !vml]><img width=360 height=128 |
|---|
| 2346 | src="SequentialTutorial_files/image067.png" align=right hspace=12 v:shapes="Picture_x0020_34"><![endif]><span |
|---|
| 2347 | style='mso-bidi-font-weight:bold'>Check the<b> </b></span><b><span |
|---|
| 2348 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2349 | mso-hansi-theme-font:major-latin'>Copy results to next histogram</span> </b><span |
|---|
| 2350 | style='mso-bidi-font-weight:bold'>checkbox</span>. This is essential. If this |
|---|
| 2351 | is not selected, then every refinement will start with the current parameters |
|---|
| 2352 | (which are all identical, since they were set with the Copy operations.) The |
|---|
| 2353 | first few refinements will go well, but after the temperature has changed |
|---|
| 2354 | enough, the starting lattice parameters (determined from the cell and Dxx |
|---|
| 2355 | values) will be too far off and the refinements will fail. </p> |
|---|
| 2356 | |
|---|
| 2357 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p> |
|---|
| 2358 | |
|---|
| 2359 | <p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes |
|---|
| 2360 | the sequential refinement to start with the last histogram, not the first. |
|---|
| 2361 | Sometimes this is useful, but not here. </p> |
|---|
| 2362 | |
|---|
| 2363 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2364 | |
|---|
| 2365 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
|---|
| 2366 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 2367 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 2368 | style='mso-bidi-font-weight:bold'>Change </span><b><span style='font-family: |
|---|
| 2369 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 2370 | major-latin'>Max cycles</span></b><span style='mso-bidi-font-weight:bold'> to<b> |
|---|
| 2371 | </b></span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2372 | major-latin;mso-hansi-theme-font:major-latin'>10</span>.</b> This is important, |
|---|
| 2373 | so that refinements have enough cycles to fully adjust to the changes in |
|---|
| 2374 | lattice parameters before being used as the starting point for the next |
|---|
| 2375 | refinement. </p> |
|---|
| 2376 | |
|---|
| 2377 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p> |
|---|
| 2378 | |
|---|
| 2379 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span |
|---|
| 2380 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 2381 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><!--[if gte vml 1]><v:shape |
|---|
| 2382 | id="Picture_x0020_28" o:spid="_x0000_s1031" type="#_x0000_t75" style='position:absolute; |
|---|
| 2383 | left:0;text-align:left;margin-left:28.3pt;margin-top:513.2pt;width:79.5pt; |
|---|
| 2384 | height:51.5pt;z-index:251671552;visibility:visible;mso-wrap-style:square; |
|---|
| 2385 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2386 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2387 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2388 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 2389 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2390 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2391 | <v:imagedata src="SequentialTutorial_files/image068.png" o:title=""/> |
|---|
| 2392 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2393 | </v:shape><![endif]--><![if !vml]><img width=106 height=69 |
|---|
| 2394 | src="SequentialTutorial_files/image069.jpg" align=right hspace=12 v:shapes="Picture_x0020_28"><![endif]>Start |
|---|
| 2395 | the sequential refinement with <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2396 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
|---|
| 2397 | refine</span></b><span style='mso-bidi-font-weight:bold'>; this will take some |
|---|
| 2398 | time as the refinement works its way through all the histograms.</span></p> |
|---|
| 2399 | |
|---|
| 2400 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2401 | |
|---|
| 2402 | <p class=MsoListParagraphCxSpMiddle>Note that if the copy operations in <b |
|---|
| 2403 | style='mso-bidi-font-weight:normal'>Step 4</b> were not performed correctly, |
|---|
| 2404 | the parameters in each refinement will not agree and the refinement will stop |
|---|
| 2405 | with an error such as this: </p> |
|---|
| 2406 | |
|---|
| 2407 | <p class=MsoListParagraphCxSpLast><!--[if gte vml 1]><o:wrapblock><v:shapetype |
|---|
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| 2412 | type="#_x0000_t202" style='position:absolute;left:0;text-align:left; |
|---|
| 2413 | margin-left:36.55pt;margin-top:-85.9pt;width:424.45pt;height:76.65pt; |
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| 2414 | z-index:251672576;visibility:visible;mso-wrap-style:square; |
|---|
| 2415 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
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| 2416 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
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| 2417 | mso-wrap-distance-bottom:0;mso-position-horizontal:absolute; |
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| 2418 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
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| 2419 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
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| 2454 | " filled="f" strokecolor="#4f81bd"> |
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| 2455 | <v:path arrowok="t"/> |
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| 2456 | <v:textbox> |
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| 2457 | <![if !mso]> |
|---|
| 2458 | <table cellpadding=0 cellspacing=0 width="100%"> |
|---|
| 2459 | <tr> |
|---|
| 2460 | <td><![endif]> |
|---|
| 2461 | <div> |
|---|
| 2462 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>**** |
|---|
| 2463 | ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p> |
|---|
| 2464 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 2465 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current |
|---|
| 2466 | histogram PWDR OH_04.fxye Bank 1 has 6 variables<o:p></o:p></span></p> |
|---|
| 2467 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables |
|---|
| 2468 | in previous but not in current: 1::D22, 1::D33, 1::D11, <o:p></o:p></span></p> |
|---|
| 2469 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 2470 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous |
|---|
| 2471 | refinement has 7 variables<o:p></o:p></span></p> |
|---|
| 2472 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables |
|---|
| 2473 | in current but not in previous: 1::Scale, 1::Mustrain;i, <o:p></o:p></span></p> |
|---|
| 2474 | <p class=MsoNormal><span style='font-family:"Cambria","serif"'><o:p> </o:p></span></p> |
|---|
| 2475 | </div> |
|---|
| 2476 | <![if !mso]></td> |
|---|
| 2477 | </tr> |
|---|
| 2478 | </table> |
|---|
| 2479 | <![endif]></v:textbox> |
|---|
| 2480 | <w:wrap type="topAndBottom"/> |
|---|
| 2481 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
|---|
| 2482 | <table cellpadding=0 cellspacing=0> |
|---|
| 2483 | <tr> |
|---|
| 2484 | <td width=48 height=0></td> |
|---|
| 2485 | </tr> |
|---|
| 2486 | <tr> |
|---|
| 2487 | <td></td> |
|---|
| 2488 | <td><img width=572 height=109 src="SequentialTutorial_files/image070.png" |
|---|
| 2489 | alt="Text Box: **** ERROR - variable list for this histogram does not match previous current histogram PWDR OH_04.fxye Bank 1 has 6 variables Variables in previous but not in current: 1::D22, 1::D33, 1::D11, Previous refinement has 7 variables Variables in current but not in previous: 1::Scale, 1::Mustrain;i, " |
|---|
| 2490 | v:shapes="Text_x0020_Box_x0020_3"></td> |
|---|
| 2491 | </tr> |
|---|
| 2492 | </table> |
|---|
| 2493 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
|---|
| 2494 | style='mso-ignore:vglayout' clear=ALL> |
|---|
| 2495 | (This error results if the parameters for the second phase were not copied in |
|---|
| 2496 | part 3 so that the phase fraction and strain broadening are retained for all |
|---|
| 2497 | but the first histogram and the 1::D<i style='mso-bidi-font-style:normal'>ii</i> |
|---|
| 2498 | terms are only included the first.)</p> |
|---|
| 2499 | |
|---|
| 2500 | <h1>Step 6: Examine the sequential refinement results.</h1> |
|---|
| 2501 | |
|---|
| 2502 | <p class=MsoListParagraphCxSpFirst><o:p> </o:p></p> |
|---|
| 2503 | |
|---|
| 2504 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span |
|---|
| 2505 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 2506 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>When |
|---|
| 2507 | the refinement completes, a window will be displayed where you are asked if you |
|---|
| 2508 | want to load the results:</p> |
|---|
| 2509 | |
|---|
| 2510 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2511 | |
|---|
| 2512 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape |
|---|
| 2513 | id="Picture_x0020_29" o:spid="_x0000_s1029" type="#_x0000_t75" style='position:absolute; |
|---|
| 2514 | left:0;text-align:left;margin-left:78.4pt;margin-top:-102.75pt;width:240.4pt; |
|---|
| 2515 | height:77.1pt;z-index:251686912;visibility:visible;mso-wrap-style:square; |
|---|
| 2516 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2517 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2518 | mso-wrap-distance-bottom:0;mso-position-horizontal:absolute; |
|---|
| 2519 | mso-position-horizontal-relative:text;mso-position-vertical:absolute; |
|---|
| 2520 | mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; |
|---|
| 2521 | mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2522 | <v:imagedata src="SequentialTutorial_files/image071.png" o:title="" |
|---|
| 2523 | croptop="5978f" cropbottom="14816f" cropleft="4284f" cropright="4357f"/> |
|---|
| 2524 | <w:wrap type="topAndBottom"/> |
|---|
| 2525 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
|---|
| 2526 | <table cellpadding=0 cellspacing=0 align=left> |
|---|
| 2527 | <tr> |
|---|
| 2528 | <td width=104 height=0></td> |
|---|
| 2529 | </tr> |
|---|
| 2530 | <tr> |
|---|
| 2531 | <td></td> |
|---|
| 2532 | <td><img width=321 height=103 src="SequentialTutorial_files/image072.png" |
|---|
| 2533 | v:shapes="Picture_x0020_29"></td> |
|---|
| 2534 | </tr> |
|---|
| 2535 | </table> |
|---|
| 2536 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
|---|
| 2537 | style='mso-ignore:vglayout' clear=ALL> |
|---|
| 2538 | </p> |
|---|
| 2539 | |
|---|
| 2540 | <p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>After |
|---|
| 2541 | doing </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2542 | major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>, the <b |
|---|
| 2543 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2544 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Sequential |
|---|
| 2545 | Results</span></b> item in the data tree is automatically selected, which |
|---|
| 2546 | displays a summary of the refinement results as a large table. </p> |
|---|
| 2547 | |
|---|
| 2548 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2549 | |
|---|
| 2550 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2551 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_54" o:spid="_x0000_i1038" |
|---|
| 2552 | type="#_x0000_t75" style='width:525pt;height:262.5pt;visibility:visible; |
|---|
| 2553 | mso-wrap-style:square'> |
|---|
| 2554 | <v:imagedata src="SequentialTutorial_files/image073.png" o:title=""/> |
|---|
| 2555 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=350 |
|---|
| 2556 | src="SequentialTutorial_files/image073.png" v:shapes="Picture_x0020_54"><![endif]></span></p> |
|---|
| 2557 | |
|---|
| 2558 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2559 | |
|---|
| 2560 | <p class=MsoListParagraphCxSpMiddle>The second column shows the weighted |
|---|
| 2561 | profile R-factor, from each fit. This shows a steady increase with temperature, |
|---|
| 2562 | as might be expected if there were a systematic change in some sample |
|---|
| 2563 | parameters, such as strain or background or even atomic coordinates (which have |
|---|
| 2564 | not yet been fit). The Δχ<sup>2</sup> value in the third column shows |
|---|
| 2565 | the percent improvement in χ<sup>2</sup> seen in the last cycle of |
|---|
| 2566 | refinement. (If this changes from 4.1 to 4.0, then the value will be |
|---|
| 2567 | 100*(4.1-4.0)/4.0, or 2.5). Since the convergence criterion in the controls is |
|---|
| 2568 | 0.0001 (or 0.01%) we can see that only one refinement failed to converge. |
|---|
| 2569 | However, these shifts are still quite small, so that there is no reason to |
|---|
| 2570 | provide further cycles of refinement without adding new variable parameters. </p> |
|---|
| 2571 | |
|---|
| 2572 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2573 | |
|---|
| 2574 | <p class=MsoListParagraphCxSpMiddle>Subsequent columns will show any of the |
|---|
| 2575 | sample parameters that vary across the datasets, here only temperature and then |
|---|
| 2576 | the direct cell lattice constants for each phase, generated from the A<i |
|---|
| 2577 | style='mso-bidi-font-style:normal'>x</i> and D<i style='mso-bidi-font-style: |
|---|
| 2578 | normal'>ij</i> terms. Scrolling further shows the values of each refined |
|---|
| 2579 | parameter. </p> |
|---|
| 2580 | |
|---|
| 2581 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2582 | |
|---|
| 2583 | <p class=MsoListParagraphCxSpMiddle>Before going farther, it is useful to |
|---|
| 2584 | review the trends in the lattice parameters as a sanity check. This can be done |
|---|
| 2585 | by <span style='mso-bidi-font-weight:bold'>double-clicking on a column of the |
|---|
| 2586 | table</span>, such as the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2587 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2588 | mso-hansi-theme-font:major-latin'>0::b</span></b> parameter, which displays |
|---|
| 2589 | this plot:</p> |
|---|
| 2590 | |
|---|
| 2591 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2592 | |
|---|
| 2593 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2594 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1037" |
|---|
| 2595 | type="#_x0000_t75" style='width:349.5pt;height:300pt;visibility:visible; |
|---|
| 2596 | mso-wrap-style:square'> |
|---|
| 2597 | <v:imagedata src="SequentialTutorial_files/image074.png" o:title=""/> |
|---|
| 2598 | </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=400 |
|---|
| 2599 | src="SequentialTutorial_files/image074.png" v:shapes="Picture_x0020_42"><![endif]></span></p> |
|---|
| 2600 | |
|---|
| 2601 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2602 | |
|---|
| 2603 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_43" |
|---|
| 2604 | o:spid="_x0000_s1028" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 2605 | text-align:left;margin-left:108.85pt;margin-top:423.2pt;width:160.05pt; |
|---|
| 2606 | height:154.9pt;z-index:251687936;visibility:visible;mso-wrap-style:square; |
|---|
| 2607 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 2608 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 2609 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 2610 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 2611 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 2612 | mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> |
|---|
| 2613 | <v:imagedata src="SequentialTutorial_files/image076.png" o:title="" croptop="4537f" |
|---|
| 2614 | cropbottom="8924f" cropleft="6531f" cropright="6547f"/> |
|---|
| 2615 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2616 | </v:shape><![endif]--><![if !vml]><img width=213 height=207 |
|---|
| 2617 | src="SequentialTutorial_files/image077.png" align=right hspace=12 v:shapes="Picture_x0020_43"><![endif]>Pressing |
|---|
| 2618 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2619 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>K</span></b> |
|---|
| 2620 | icon or <span style='mso-bidi-font-weight:bold'>pressing the </span><b><span |
|---|
| 2621 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2622 | mso-hansi-theme-font:major-latin'>s</span></b><span style='mso-bidi-font-weight: |
|---|
| 2623 | bold'> key</span> brings up a menu where the x-axis can be selected as |
|---|
| 2624 | temperature. If the plot fails to update, click on another column and then |
|---|
| 2625 | return to the original column. </p> |
|---|
| 2626 | |
|---|
| 2627 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2628 | |
|---|
| 2629 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2630 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1036" |
|---|
| 2631 | type="#_x0000_t75" style='width:291.75pt;height:222pt;visibility:visible; |
|---|
| 2632 | mso-wrap-style:square'> |
|---|
| 2633 | <v:imagedata src="SequentialTutorial_files/image078.png" o:title=""/> |
|---|
| 2634 | </v:shape><![endif]--><![if !vml]><img border=0 width=389 height=296 |
|---|
| 2635 | src="SequentialTutorial_files/image078.png" v:shapes="Picture_x0020_45"><![endif]></span></p> |
|---|
| 2636 | |
|---|
| 2637 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
|---|
| 2638 | |
|---|
| 2639 | <h1>Step 7: Continue the sequential refinement. </h1> |
|---|
| 2640 | |
|---|
| 2641 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2642 | |
|---|
| 2643 | <p class=MsoNormal>At this point we choose to continue the refinements from |
|---|
| 2644 | their current values (note that the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2645 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2646 | mso-hansi-theme-font:major-latin'>Copy results to next histogram</span></b> |
|---|
| 2647 | checkbox is automatically unchecked after a successful sequential refinement.) |
|---|
| 2648 | including some additional parameters in the refinement. We will do this is a |
|---|
| 2649 | few steps. </p> |
|---|
| 2650 | |
|---|
| 2651 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 2652 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 2653 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span |
|---|
| 2654 | style='mso-bidi-font-weight:bold'>Restore the refinement of background |
|---|
| 2655 | parameters</span> as before for any one histogram and then <span |
|---|
| 2656 | style='mso-bidi-font-weight:bold'>use the<b> </b></span><b><span |
|---|
| 2657 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2658 | mso-hansi-theme-font:major-latin'>File/Copy flags</span></b> menu item to copy |
|---|
| 2659 | these refinement flags (only) to all other histograms. NB: <b style='mso-bidi-font-weight: |
|---|
| 2660 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2661 | major-latin;mso-hansi-theme-font:major-latin'>Copy</span></b> would copy the |
|---|
| 2662 | parameter values as well; probably dont want to do that here. </p> |
|---|
| 2663 | |
|---|
| 2664 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2665 | |
|---|
| 2666 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2667 | mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape |
|---|
| 2668 | id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:4in; |
|---|
| 2669 | height:132pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2670 | <v:imagedata src="SequentialTutorial_files/image080.png" o:title="" croptop="4514f" |
|---|
| 2671 | cropbottom="9604f" cropleft="4103f" cropright="3837f"/> |
|---|
| 2672 | </v:shape><![endif]--><![if !vml]><img border=0 width=384 height=176 |
|---|
| 2673 | src="SequentialTutorial_files/image081.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p> |
|---|
| 2674 | |
|---|
| 2675 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2676 | |
|---|
| 2677 | <p class=MsoListParagraphCxSpLast><!--[if gte vml 1]><v:shape id="Picture_x0020_48" |
|---|
| 2678 | o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 2679 | text-align:left;margin-left:0;margin-top:0;width:56pt;height:35pt;z-index:251688960; |
|---|
| 2680 | visibility:visible;mso-wrap-style:square;mso-width-percent:0; |
|---|
| 2681 | mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; |
|---|
| 2682 | mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; |
|---|
| 2683 | mso-position-horizontal:left;mso-position-horizontal-relative:margin; |
|---|
| 2684 | mso-position-vertical:top;mso-position-vertical-relative:margin; |
|---|
| 2685 | mso-width-percent:0;mso-height-percent:0;mso-width-relative:page; |
|---|
| 2686 | mso-height-relative:page'> |
|---|
| 2687 | <v:imagedata src="SequentialTutorial_files/image082.png" o:title=""/> |
|---|
| 2688 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 2689 | </v:shape><![endif]--><![if !vml]><img width=75 height=47 |
|---|
| 2690 | src="SequentialTutorial_files/image083.jpg" align=left hspace=12 v:shapes="Picture_x0020_48"><![endif]><span |
|---|
| 2691 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2692 | id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158.25pt; |
|---|
| 2693 | height:152.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2694 | <v:imagedata src="SequentialTutorial_files/image084.png" o:title=""/> |
|---|
| 2695 | </v:shape><![endif]--><![if !vml]><img border=0 width=211 height=203 |
|---|
| 2696 | src="SequentialTutorial_files/image085.jpg" v:shapes="Picture_x0020_49"><![endif]></span></p> |
|---|
| 2697 | |
|---|
| 2698 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 2699 | |
|---|
| 2700 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 2701 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 2702 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Likewise, |
|---|
| 2703 | <span style='mso-bidi-font-weight:bold'>include the<b> </b></span><b><span |
|---|
| 2704 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2705 | mso-hansi-theme-font:major-latin'>Sample X displ</span></b> parameter and again |
|---|
| 2706 | use the <b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2707 | major-latin;mso-hansi-theme-font:major-latin'>Command/Copy flags</span> </b><span |
|---|
| 2708 | style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> </p> |
|---|
| 2709 | |
|---|
| 2710 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2711 | |
|---|
| 2712 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2713 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1033" |
|---|
| 2714 | type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:177.75pt; |
|---|
| 2715 | height:233.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2716 | <v:imagedata src="SequentialTutorial_files/image086.png" o:title="s1" |
|---|
| 2717 | croptop="2496f" cropbottom="6549f" cropleft="5811f" cropright="6065f"/> |
|---|
| 2718 | </v:shape><![endif]--><![if !vml]><img border=0 width=237 height=311 |
|---|
| 2719 | src="SequentialTutorial_files/image087.png" |
|---|
| 2720 | alt="Description: BHT3 HD:private:tmp:s1.png" v:shapes="Picture_x0020_84"><![endif]></span></p> |
|---|
| 2721 | |
|---|
| 2722 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2723 | |
|---|
| 2724 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 2725 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 2726 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>For |
|---|
| 2727 | Phase parameters <span style='mso-bidi-font-weight:bold'>add the three |
|---|
| 2728 | broadening terms</span> for the CuCr<sub>2</sub>O<sub>4</sub> phase and the <span |
|---|
| 2729 | style='mso-bidi-font-weight:bold'>press the<b> </b></span><b><span |
|---|
| 2730 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2731 | mso-hansi-theme-font:major-latin'>Copy flags?</span> </b><span |
|---|
| 2732 | style='mso-bidi-font-weight:bold'>button</span>. (Important: not the Copy |
|---|
| 2733 | button!) For the <span style='mso-bidi-font-weight:bold'>CuO phase, add the |
|---|
| 2734 | single sample broadening term and the remaining lattice parameter</span> via |
|---|
| 2735 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2736 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>D13</span></b> |
|---|
| 2737 | term.<span style='mso-spacerun:yes'> </span>Again, <span style='mso-bidi-font-weight: |
|---|
| 2738 | bold'>use the<b> </b></span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2739 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Copy flags?</span> |
|---|
| 2740 | </b><span style='mso-bidi-font-weight:bold'>button</span>. Note that an |
|---|
| 2741 | additional step is needed in order to vary Phase fractions, as will be |
|---|
| 2742 | discussed below. </p> |
|---|
| 2743 | |
|---|
| 2744 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2745 | |
|---|
| 2746 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2747 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52" o:spid="_x0000_i1032" |
|---|
| 2748 | type="#_x0000_t75" style='width:249pt;height:180.75pt;visibility:visible; |
|---|
| 2749 | mso-wrap-style:square'> |
|---|
| 2750 | <v:imagedata src="SequentialTutorial_files/image088.png" o:title=""/> |
|---|
| 2751 | </v:shape><![endif]--><![if !vml]><img border=0 width=332 height=241 |
|---|
| 2752 | src="SequentialTutorial_files/image089.jpg" v:shapes="Picture_x0020_52"><![endif]></span></p> |
|---|
| 2753 | |
|---|
| 2754 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2755 | |
|---|
| 2756 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2757 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031" |
|---|
| 2758 | type="#_x0000_t75" style='width:249pt;height:186.75pt;visibility:visible; |
|---|
| 2759 | mso-wrap-style:square'> |
|---|
| 2760 | <v:imagedata src="SequentialTutorial_files/image090.png" o:title=""/> |
|---|
| 2761 | </v:shape><![endif]--><![if !vml]><img border=0 width=332 height=249 |
|---|
| 2762 | src="SequentialTutorial_files/image091.jpg" v:shapes="Picture_x0020_53"><![endif]></span></p> |
|---|
| 2763 | |
|---|
| 2764 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2765 | |
|---|
| 2766 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 2767 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 2768 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Start |
|---|
| 2769 | the sequential refinement again with the <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2770 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
|---|
| 2771 | refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The |
|---|
| 2772 | fits are significantly improved at higher temperatures, with R<sub>wp</sub> |
|---|
| 2773 | values between 13.8 and 17.</p> |
|---|
| 2774 | |
|---|
| 2775 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2776 | |
|---|
| 2777 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 2778 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span |
|---|
| 2779 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>We |
|---|
| 2780 | can now add the phase fractions into the refinement, by clicking on the <b |
|---|
| 2781 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2782 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Phase |
|---|
| 2783 | fraction</span></b> checkbox and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2784 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2785 | mso-hansi-theme-font:major-latin'>Copy Flags</span></b> button for both phases. |
|---|
| 2786 | However, if the refinement is attempted it will fail as soon as the second |
|---|
| 2787 | histogram is refined with this error:</p> |
|---|
| 2788 | |
|---|
| 2789 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2790 | |
|---|
| 2791 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shape |
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|---|
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|---|
| 2795 | visibility:visible;mso-wrap-style:square;mso-width-percent:0; |
|---|
| 2796 | mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; |
|---|
| 2797 | mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; |
|---|
| 2798 | mso-position-horizontal:absolute;mso-position-horizontal-relative:text; |
|---|
| 2799 | mso-position-vertical:absolute;mso-position-vertical-relative:text; |
|---|
| 2800 | mso-width-percent:0;mso-height-percent:0;mso-width-relative:margin; |
|---|
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|---|
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|---|
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| 2805 | SUOqXwnz5DrgnHtJTxOsQfEKIT7DmDSUCaxw7Rqn8787ZsmRM9e2VmPeBN4uqYvTtW7jvijg9N/y |
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|---|
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|---|
| 2810 | OWA14Fm+Q8a1a8+Bvu/d/dMb2JY5uiPbhG/ktn4cqGU/er3pcvwCAAD//wMAUEsDBBQABgAIAAAA |
|---|
| 2811 | IQDtHG8hywIAAO4FAAAOAAAAZHJzL2Uyb0RvYy54bWysVFtv2jAUfp+0/2D5nSahSYGooUpBTJNQ |
|---|
| 2812 | W62d+mwcG6ImtmcbEjbtv+/YSSjr9tJpL76c85375fqmrSt0YNqUUmQ4uggxYoLKohTbDH99Wo2m |
|---|
| 2813 | GBlLREEqKViGj8zgm/nHD9eNStlY7mRVMI1AiTBpozK8s1alQWDojtXEXEjFBDC51DWx8NXboNCk |
|---|
| 2814 | Ae11FYzD8CpopC6UlpQZA9Rlx8Rzr59zRu0954ZZVGUYfLP+1P7cuDOYX5N0q4nalbR3g/yDFzUp |
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| 2815 | BRg9qVoSS9Bel3+oqkuqpZHcXlBZB5LzkjIfA0QThW+iedwRxXwskByjTmky/08tvTs8aFQWGZ5O |
|---|
| 2816 | MBKkhho9sdaiW9kiIEF+GmVSgD0qANoW6FBnH6tRa0lfDECCM0wnYADt8tFyXbsbIkUgCCU4ntLu |
|---|
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|---|
| 2818 | HM1/9HazqDQ6EOiJeDWNbpe9uTMYGO9EmW+izgxJwWV4Oi3OeV/gH4tkMs4nyWx0lSfRKI7C6SjP |
|---|
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|---|
| 2820 | 9ngfh4/vPcJdRgbLUtiTcF0KqbvW+N3t4mVwmXf4vmX6uF0KbLtpfR96pKNsZHGEltOyG1qj6KqE |
|---|
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|---|
| 2822 | hYWPPudszjliXy8kNFEEO05R/3R4Ww1PrmX9DAsqd1aBRQQF2xm2w3Nhu10EC46yPPcgWAyK2LV4 |
|---|
| 2823 | VHSYNNfcT+0z0aqfAAuNdCeH/UDSN4PQYV15hcz3VvLST8lrVvv8w1Lxc9YvQLe1zv8e9bqm578A |
|---|
| 2824 | AAD//wMAUEsDBBQABgAIAAAAIQDEUFjQ5AAAAAwBAAAPAAAAZHJzL2Rvd25yZXYueG1sTI9BT8Mw |
|---|
| 2825 | DIXvSPyHyEhc0Ja2lK0rTSeEQCAQh20cOGaN11ZrnNJkW/fvMSe42X5Pz98rlqPtxBEH3zpSEE8j |
|---|
| 2826 | EEiVMy3VCj43z5MMhA+ajO4coYIzeliWlxeFzo070QqP61ALDiGfawVNCH0upa8atNpPXY/E2s4N |
|---|
| 2827 | Vgdeh1qaQZ843HYyiaKZtLol/tDoHh8brPbrg1UwJh9f9ubtSe6z9/5laM/p7ffuVanrq/HhHkTA |
|---|
| 2828 | MfyZ4Ref0aFkpq07kPGiU7CYx+xUMLnLYp7YsUhn3G7LpzSZZyDLQv4vUf4AAAD//wMAUEsBAi0A |
|---|
| 2829 | FAAGAAgAAAAhALaDOJL+AAAA4QEAABMAAAAAAAAAAAAAAAAAAAAAAFtDb250ZW50X1R5cGVzXS54 |
|---|
| 2830 | bWxQSwECLQAUAAYACAAAACEAOP0h/9YAAACUAQAACwAAAAAAAAAAAAAAAAAvAQAAX3JlbHMvLnJl |
|---|
| 2831 | bHNQSwECLQAUAAYACAAAACEA7RxvIcsCAADuBQAADgAAAAAAAAAAAAAAAAAuAgAAZHJzL2Uyb0Rv |
|---|
| 2832 | Yy54bWxQSwECLQAUAAYACAAAACEAxFBY0OQAAAAMAQAADwAAAAAAAAAAAAAAAAAlBQAAZHJzL2Rv |
|---|
| 2833 | d25yZXYueG1sUEsFBgAAAAAEAAQA8wAAADYGAAAAAA== |
|---|
| 2834 | " filled="f" strokecolor="#4f81bd"> |
|---|
| 2835 | <v:path arrowok="t"/> |
|---|
| 2836 | <v:textbox> |
|---|
| 2837 | <![if !mso]> |
|---|
| 2838 | <table cellpadding=0 cellspacing=0 width="100%"> |
|---|
| 2839 | <tr> |
|---|
| 2840 | <td><![endif]> |
|---|
| 2841 | <div> |
|---|
| 2842 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>**** |
|---|
| 2843 | ERROR - variable list for this histogram does not match previous<o:p></o:p></span></p> |
|---|
| 2844 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 2845 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>current |
|---|
| 2846 | histogram PWDR OH_04.fxye Bank 1 has 24 variables<o:p></o:p></span></p> |
|---|
| 2847 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables |
|---|
| 2848 | in previous but not in current: ::constr0, <o:p></o:p></span></p> |
|---|
| 2849 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 2850 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous |
|---|
| 2851 | refinement has 23 variables<o:p></o:p></span></p> |
|---|
| 2852 | <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables |
|---|
| 2853 | in current but not in previous: 1::Scale, 0::Scale, <o:p></o:p></span></p> |
|---|
| 2854 | <p class=MsoNormal><span style='font-family:"Cambria","serif"'><o:p> </o:p></span></p> |
|---|
| 2855 | </div> |
|---|
| 2856 | <![if !mso]></td> |
|---|
| 2857 | </tr> |
|---|
| 2858 | </table> |
|---|
| 2859 | <![endif]></v:textbox> |
|---|
| 2860 | <w:wrap type="topAndBottom"/> |
|---|
| 2861 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
|---|
| 2862 | <table cellpadding=0 cellspacing=0 align=left> |
|---|
| 2863 | <tr> |
|---|
| 2864 | <td width=64 height=0></td> |
|---|
| 2865 | </tr> |
|---|
| 2866 | <tr> |
|---|
| 2867 | <td></td> |
|---|
| 2868 | <td><img width=572 height=108 src="SequentialTutorial_files/image092.png" |
|---|
| 2869 | alt="Text Box: **** ERROR - variable list for this histogram does not match previous current histogram PWDR OH_04.fxye Bank 1 has 24 variables Variables in previous but not in current: ::constr0, Previous refinement has 23 variables Variables in current but not in previous: 1::Scale, 0::Scale, " |
|---|
| 2870 | v:shapes="Text_x0020_Box_x0020_87"></td> |
|---|
| 2871 | </tr> |
|---|
| 2872 | </table> |
|---|
| 2873 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
|---|
| 2874 | style='mso-ignore:vglayout' clear=ALL> |
|---|
| 2875 | </p> |
|---|
| 2876 | |
|---|
| 2877 | <p class=MsoListParagraphCxSpMiddle>One additional step is needed to switch the |
|---|
| 2878 | constraints to work properly. Note that constraint we defined before (on <b |
|---|
| 2879 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2880 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>0:0:Scale</span></b> |
|---|
| 2881 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2882 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:0:Scale</span></b>) |
|---|
| 2883 | pertains only to the first histogram. Note that a constraint is ignored if none |
|---|
| 2884 | of the variables in it are included in the refinement, so this constraint only |
|---|
| 2885 | affects the first histogram, giving rise to the error above. We could set up a |
|---|
| 2886 | constraint for each histogram that has been added, but this would be rather |
|---|
| 2887 | tedious to set up. The alternate is to set up a constraint where a wildcard (<span |
|---|
| 2888 | style='font-family:Courier'>*</span>) is used. Wildcards only apply to |
|---|
| 2889 | sequential fits and causes the current histogram number to be inserted for the <span |
|---|
| 2890 | style='font-family:Courier'>*</span> when each histogram is used. </p> |
|---|
| 2891 | |
|---|
| 2892 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2893 | |
|---|
| 2894 | <p class=MsoListParagraphCxSpMiddle>To set up the new constraint, <span |
|---|
| 2895 | style='mso-bidi-font-weight:bold'>click on the </span><b><span |
|---|
| 2896 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2897 | mso-hansi-theme-font:major-latin'>Constraints</span></b><span style='mso-bidi-font-weight: |
|---|
| 2898 | bold'> item</span> in the data tree and the <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2899 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Select |
|---|
| 2900 | tab/Histogram/Phase</span></b><span style='mso-bidi-font-weight:bold'> menu |
|---|
| 2901 | item</span>, and then <span style='mso-bidi-font-weight:bold'>click on the </span><b><span |
|---|
| 2902 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 2903 | mso-hansi-theme-font:major-latin'>Edit/Add constraint</span></b> menu item. |
|---|
| 2904 | From the menu, we want one of the two <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2905 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>x:*:Scale</span></b><span |
|---|
| 2906 | style='mso-bidi-font-weight:bold'> wild card phase fractions</span>; they are |
|---|
| 2907 | at the bottom of the list </p> |
|---|
| 2908 | |
|---|
| 2909 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
|---|
| 2910 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2911 | id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:359.25pt; |
|---|
| 2912 | height:155.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2913 | <v:imagedata src="SequentialTutorial_files/image093.png" o:title="" croptop="3844f" |
|---|
| 2914 | cropbottom="8174f" cropleft="3258f" cropright="2910f"/> |
|---|
| 2915 | </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=207 |
|---|
| 2916 | src="SequentialTutorial_files/image094.png" v:shapes="Picture_x0020_26"><![endif]></span></p> |
|---|
| 2917 | |
|---|
| 2918 | <p class=MsoListParagraphCxSpMiddle>There will only be one possible matching |
|---|
| 2919 | variable in the next window, so <span style='mso-bidi-font-weight:bold'>select |
|---|
| 2920 | that and press </span><b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2921 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>OK</span></b>.</p> |
|---|
| 2922 | |
|---|
| 2923 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2924 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1029" |
|---|
| 2925 | type="#_x0000_t75" style='width:311.25pt;height:104.25pt;visibility:visible; |
|---|
| 2926 | mso-wrap-style:square'> |
|---|
| 2927 | <v:imagedata src="SequentialTutorial_files/image095.png" o:title="" croptop="5557f" |
|---|
| 2928 | cropbottom="11943f" cropleft="3390f" cropright="3551f"/> |
|---|
| 2929 | </v:shape><![endif]--><![if !vml]><img border=0 width=415 height=139 |
|---|
| 2930 | src="SequentialTutorial_files/image096.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
|---|
| 2931 | |
|---|
| 2932 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2933 | |
|---|
| 2934 | <p class=MsoListParagraphCxSpMiddle>The initial and the most recently defined |
|---|
| 2935 | constraints will then be shown. </p> |
|---|
| 2936 | |
|---|
| 2937 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 2938 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1028" |
|---|
| 2939 | type="#_x0000_t75" style='width:249.75pt;height:83.25pt;visibility:visible; |
|---|
| 2940 | mso-wrap-style:square'> |
|---|
| 2941 | <v:imagedata src="SequentialTutorial_files/image097.png" o:title="" croptop="6527f" |
|---|
| 2942 | cropbottom="13784f" cropleft="4299f" cropright="4371f"/> |
|---|
| 2943 | </v:shape><![endif]--><![if !vml]><img border=0 width=333 height=111 |
|---|
| 2944 | src="SequentialTutorial_files/image098.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
|---|
| 2945 | |
|---|
| 2946 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2947 | |
|---|
| 2948 | <p class=MsoListParagraphCxSpMiddle>These two constraints will interfere when |
|---|
| 2949 | refining the first histograms, so <span style='mso-bidi-font-weight:bold'>press |
|---|
| 2950 | the </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2951 | major-latin;mso-hansi-theme-font:major-latin'>Delete</span></b><span |
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| 2952 | style='mso-bidi-font-weight:bold'> button for the first</span> one to remove |
|---|
| 2953 | it.</p> |
|---|
| 2954 | |
|---|
| 2955 | <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span |
|---|
| 2956 | style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2957 | id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:252.75pt; |
|---|
| 2958 | height:84pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2959 | <v:imagedata src="SequentialTutorial_files/image099.png" o:title="" croptop="7993f" |
|---|
| 2960 | cropbottom="14017f" cropleft="4425f" cropright="4157f"/> |
|---|
| 2961 | </v:shape><![endif]--><![if !vml]><img border=0 width=337 height=112 |
|---|
| 2962 | src="SequentialTutorial_files/image100.png" v:shapes="Picture_x0020_29"><![endif]></span></p> |
|---|
| 2963 | |
|---|
| 2964 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2965 | |
|---|
| 2966 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 2967 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span |
|---|
| 2968 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Start |
|---|
| 2969 | the sequential refinement again with the <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2970 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
|---|
| 2971 | refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item<b>.</b></span> |
|---|
| 2972 | Three new columns appear at the end of the table for <b style='mso-bidi-font-weight: |
|---|
| 2973 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2974 | major-latin;mso-hansi-theme-font:major-latin'>::constr0</span></b> (generated |
|---|
| 2975 | by the constraint) and the initial variables, <b style='mso-bidi-font-weight: |
|---|
| 2976 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2977 | major-latin;mso-hansi-theme-font:major-latin'>0:*:Scale</span></b> and <b |
|---|
| 2978 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2979 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>1:*:Scale</span></b>. |
|---|
| 2980 | Changes to the R<sub>wp</sub> values are quite small, even though the value for |
|---|
| 2981 | the minor phase changes significantly. This indicates that the refinement is |
|---|
| 2982 | relatively insensitive to these values. </p> |
|---|
| 2983 | |
|---|
| 2984 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2985 | |
|---|
| 2986 | <p class=MsoListParagraphCxSpMiddle>The last thing we will add to the |
|---|
| 2987 | refinement will be atomic parameters. Note that these are handled a bit |
|---|
| 2988 | differently than the previous things we have refined. There is only one set of |
|---|
| 2989 | coordinates for each phase and these will be refined for each histogram, but |
|---|
| 2990 | are not saved individually, except in the summary table.<span |
|---|
| 2991 | style='mso-spacerun:yes'> </span>If we restart the refinement, the coordinates |
|---|
| 2992 | from the last histogram will be used to fit the first. The Reverse order |
|---|
| 2993 | checkbox on the Controls causes the sequential refinement to start with the |
|---|
| 2994 | last histogram, which would avoid this problem. </p> |
|---|
| 2995 | |
|---|
| 2996 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 2997 | |
|---|
| 2998 | <p class=MsoListParagraphCxSpMiddle><span style='mso-bidi-font-weight:bold'>Select |
|---|
| 2999 | the </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 3000 | major-latin;mso-hansi-theme-font:major-latin'>CuCr2O4</span></b><span |
|---|
| 3001 | style='mso-bidi-font-weight:bold'> phase</span> to and then the <b |
|---|
| 3002 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 3003 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Atoms</span></b> |
|---|
| 3004 | tab. <span style='mso-bidi-font-weight:bold'>Double-click on the </span><b><span |
|---|
| 3005 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 3006 | mso-hansi-theme-font:major-latin'>refine</span></b><span style='mso-bidi-font-weight: |
|---|
| 3007 | bold'> label</span> at the top of the atoms table, a refinement controls dialog |
|---|
| 3008 | opens, <span style='mso-bidi-font-weight:bold'>select </span><b><span |
|---|
| 3009 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 3010 | mso-hansi-theme-font:major-latin'>X</span></b><span style='mso-bidi-font-weight: |
|---|
| 3011 | bold'> to refine coordinates (only O has coordinates not fixed by symmetry) and |
|---|
| 3012 | </span><b><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 3013 | major-latin;mso-hansi-theme-font:major-latin'>U</span></b> to refine the atomic |
|---|
| 3014 | displacement (Uiso) values.<span style='mso-spacerun:yes'> </span><span |
|---|
| 3015 | style='mso-bidi-font-weight:bold'>Press </span><b><span style='font-family: |
|---|
| 3016 | "Calibri","sans-serif";mso-ascii-theme-font:major-latin;mso-hansi-theme-font: |
|---|
| 3017 | major-latin'>OK</span></b><span style='mso-bidi-font-weight:bold'>.</span> </p> |
|---|
| 3018 | |
|---|
| 3019 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 3020 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1026" |
|---|
| 3021 | type="#_x0000_t75" style='width:167.25pt;height:156pt;visibility:visible; |
|---|
| 3022 | mso-wrap-style:square'> |
|---|
| 3023 | <v:imagedata src="SequentialTutorial_files/image101.png" o:title=""/> |
|---|
| 3024 | </v:shape><![endif]--><![if !vml]><img border=0 width=223 height=208 |
|---|
| 3025 | src="SequentialTutorial_files/image102.png" v:shapes="Picture_x0020_31"><![endif]></span></p> |
|---|
| 3026 | |
|---|
| 3027 | <p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p> |
|---|
| 3028 | |
|---|
| 3029 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 3030 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025" |
|---|
| 3031 | type="#_x0000_t75" style='width:353.25pt;height:152.25pt;visibility:visible; |
|---|
| 3032 | mso-wrap-style:square'> |
|---|
| 3033 | <v:imagedata src="SequentialTutorial_files/image103.png" o:title=""/> |
|---|
| 3034 | </v:shape><![endif]--><![if !vml]><img border=0 width=471 height=203 |
|---|
| 3035 | src="SequentialTutorial_files/image104.png" v:shapes="Picture_x0020_32"><![endif]></span></p> |
|---|
| 3036 | |
|---|
| 3037 | <p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared |
|---|
| 3038 | directly in all histograms, no Copy or Copy flags menu item is needed or even |
|---|
| 3039 | available. </p> |
|---|
| 3040 | |
|---|
| 3041 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 3042 | |
|---|
| 3043 | <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span |
|---|
| 3044 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span |
|---|
| 3045 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Start |
|---|
| 3046 | the sequential refinement again with the <b><span style='font-family:"Calibri","sans-serif"; |
|---|
| 3047 | mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Calculate/Sequential |
|---|
| 3048 | refine</span> </b><span style='mso-bidi-font-weight:bold'>menu item</span>. The |
|---|
| 3049 | fits are significantly improved at higher temperatures, with R<sub>wp</sub> |
|---|
| 3050 | values between 13.8 and 16.4. Be sure to save the project file by <span |
|---|
| 3051 | style='mso-bidi-font-weight:bold'>selecting the </span><b><span |
|---|
| 3052 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:major-latin; |
|---|
| 3053 | mso-hansi-theme-font:major-latin'>File/Save project</span></b><span |
|---|
| 3054 | style='mso-bidi-font-weight:bold'> menu item</span>, since this will used in a |
|---|
| 3055 | later tutorial.</p> |
|---|
| 3056 | |
|---|
| 3057 | <p>This completes the sequential refinement tutorial, although many more things |
|---|
| 3058 | could be attempted to further improve the refinement quality. In the <a |
|---|
| 3059 | href="ParametricFitting.htm">Parametric Fitting and Pseudo Variables for |
|---|
| 3060 | Sequential Fits</a> tutorial, functions of fitted parameters are computed and |
|---|
| 3061 | plotted and results are fitted to equations of state.</p> |
|---|
| 3062 | |
|---|
| 3063 | </div> |
|---|
| 3064 | |
|---|
| 3065 | </body> |
|---|
| 3066 | |
|---|
| 3067 | </html> |
|---|
