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| 25 | <o:Revision>5</o:Revision> |
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| 302 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 303 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 304 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 305 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 306 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 307 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 308 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 309 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 310 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 311 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 312 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 313 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 314 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 315 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 316 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 317 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 318 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 319 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 320 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 321 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 322 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 323 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 324 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 325 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 326 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 327 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 328 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 329 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 330 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 331 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 332 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 333 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 334 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 335 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 336 | </w:LatentStyles> |
|---|
| 337 | </xml><![endif]--> |
|---|
| 338 | <style> |
|---|
| 339 | <!-- |
|---|
| 340 | /* Font Definitions */ |
|---|
| 341 | @font-face |
|---|
| 342 | {font-family:Cambria; |
|---|
| 343 | panose-1:2 4 5 3 5 4 6 3 2 4; |
|---|
| 344 | mso-font-charset:0; |
|---|
| 345 | mso-generic-font-family:roman; |
|---|
| 346 | mso-font-pitch:variable; |
|---|
| 347 | mso-font-signature:-536870145 1073743103 0 0 415 0;} |
|---|
| 348 | @font-face |
|---|
| 349 | {font-family:Calibri; |
|---|
| 350 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 351 | mso-font-charset:0; |
|---|
| 352 | mso-generic-font-family:swiss; |
|---|
| 353 | mso-font-pitch:variable; |
|---|
| 354 | mso-font-signature:-536870145 1073786111 1 0 415 0;} |
|---|
| 355 | @font-face |
|---|
| 356 | {font-family:Tahoma; |
|---|
| 357 | panose-1:2 11 6 4 3 5 4 4 2 4; |
|---|
| 358 | mso-font-charset:0; |
|---|
| 359 | mso-generic-font-family:swiss; |
|---|
| 360 | mso-font-pitch:variable; |
|---|
| 361 | mso-font-signature:-520081665 -1073717157 41 0 66047 0;} |
|---|
| 362 | /* Style Definitions */ |
|---|
| 363 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 364 | {mso-style-unhide:no; |
|---|
| 365 | mso-style-qformat:yes; |
|---|
| 366 | mso-style-parent:""; |
|---|
| 367 | margin:0in; |
|---|
| 368 | margin-bottom:.0001pt; |
|---|
| 369 | mso-pagination:widow-orphan; |
|---|
| 370 | font-size:12.0pt; |
|---|
| 371 | font-family:"Times New Roman","serif"; |
|---|
| 372 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 373 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 374 | h1 |
|---|
| 375 | {mso-style-priority:9; |
|---|
| 376 | mso-style-unhide:no; |
|---|
| 377 | mso-style-qformat:yes; |
|---|
| 378 | mso-style-link:"Heading 1 Char"; |
|---|
| 379 | mso-margin-top-alt:auto; |
|---|
| 380 | margin-right:0in; |
|---|
| 381 | mso-margin-bottom-alt:auto; |
|---|
| 382 | margin-left:0in; |
|---|
| 383 | mso-pagination:widow-orphan; |
|---|
| 384 | mso-outline-level:1; |
|---|
| 385 | font-size:24.0pt; |
|---|
| 386 | font-family:"Times New Roman","serif"; |
|---|
| 387 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 388 | mso-fareast-theme-font:minor-fareast; |
|---|
| 389 | font-weight:bold;} |
|---|
| 390 | h2 |
|---|
| 391 | {mso-style-priority:9; |
|---|
| 392 | mso-style-unhide:no; |
|---|
| 393 | mso-style-qformat:yes; |
|---|
| 394 | mso-style-link:"Heading 2 Char"; |
|---|
| 395 | mso-margin-top-alt:auto; |
|---|
| 396 | margin-right:0in; |
|---|
| 397 | mso-margin-bottom-alt:auto; |
|---|
| 398 | margin-left:0in; |
|---|
| 399 | mso-pagination:widow-orphan; |
|---|
| 400 | mso-outline-level:2; |
|---|
| 401 | font-size:18.0pt; |
|---|
| 402 | font-family:"Times New Roman","serif"; |
|---|
| 403 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 404 | mso-fareast-theme-font:minor-fareast; |
|---|
| 405 | font-weight:bold;} |
|---|
| 406 | h3 |
|---|
| 407 | {mso-style-priority:9; |
|---|
| 408 | mso-style-unhide:no; |
|---|
| 409 | mso-style-qformat:yes; |
|---|
| 410 | mso-style-link:"Heading 3 Char"; |
|---|
| 411 | mso-margin-top-alt:auto; |
|---|
| 412 | margin-right:0in; |
|---|
| 413 | mso-margin-bottom-alt:auto; |
|---|
| 414 | margin-left:0in; |
|---|
| 415 | mso-pagination:widow-orphan; |
|---|
| 416 | mso-outline-level:3; |
|---|
| 417 | font-size:13.5pt; |
|---|
| 418 | font-family:"Times New Roman","serif"; |
|---|
| 419 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 420 | mso-fareast-theme-font:minor-fareast; |
|---|
| 421 | font-weight:bold;} |
|---|
| 422 | h4 |
|---|
| 423 | {mso-style-priority:9; |
|---|
| 424 | mso-style-unhide:no; |
|---|
| 425 | mso-style-qformat:yes; |
|---|
| 426 | mso-style-link:"Heading 4 Char"; |
|---|
| 427 | margin-top:10.0pt; |
|---|
| 428 | margin-right:0in; |
|---|
| 429 | margin-bottom:0in; |
|---|
| 430 | margin-left:0in; |
|---|
| 431 | margin-bottom:.0001pt; |
|---|
| 432 | mso-pagination:widow-orphan; |
|---|
| 433 | page-break-after:avoid; |
|---|
| 434 | mso-outline-level:4; |
|---|
| 435 | font-size:13.0pt; |
|---|
| 436 | font-family:"Cambria","serif"; |
|---|
| 437 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 438 | mso-fareast-theme-font:minor-fareast; |
|---|
| 439 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 440 | color:#4F81BD; |
|---|
| 441 | font-weight:bold; |
|---|
| 442 | font-style:italic;} |
|---|
| 443 | h5 |
|---|
| 444 | {mso-style-priority:9; |
|---|
| 445 | mso-style-unhide:no; |
|---|
| 446 | mso-style-qformat:yes; |
|---|
| 447 | mso-style-link:"Heading 5 Char"; |
|---|
| 448 | mso-margin-top-alt:auto; |
|---|
| 449 | margin-right:0in; |
|---|
| 450 | mso-margin-bottom-alt:auto; |
|---|
| 451 | margin-left:0in; |
|---|
| 452 | mso-pagination:widow-orphan; |
|---|
| 453 | mso-outline-level:5; |
|---|
| 454 | font-size:12.0pt; |
|---|
| 455 | font-family:"Times New Roman","serif"; |
|---|
| 456 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 457 | mso-fareast-theme-font:minor-fareast; |
|---|
| 458 | color:#4F4FFF; |
|---|
| 459 | font-weight:bold;} |
|---|
| 460 | p.MsoTitle, li.MsoTitle, div.MsoTitle |
|---|
| 461 | {mso-style-noshow:yes; |
|---|
| 462 | mso-style-priority:10; |
|---|
| 463 | mso-style-unhide:no; |
|---|
| 464 | mso-style-qformat:yes; |
|---|
| 465 | mso-style-link:"Title Char"; |
|---|
| 466 | margin-top:0in; |
|---|
| 467 | margin-right:0in; |
|---|
| 468 | margin-bottom:15.0pt; |
|---|
| 469 | margin-left:0in; |
|---|
| 470 | mso-pagination:widow-orphan; |
|---|
| 471 | font-size:26.0pt; |
|---|
| 472 | font-family:"Cambria","serif"; |
|---|
| 473 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 474 | mso-fareast-theme-font:minor-fareast; |
|---|
| 475 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 476 | color:#17365D; |
|---|
| 477 | letter-spacing:.25pt;} |
|---|
| 478 | a:link, span.MsoHyperlink |
|---|
| 479 | {mso-style-noshow:yes; |
|---|
| 480 | mso-style-priority:99; |
|---|
| 481 | color:blue; |
|---|
| 482 | text-decoration:underline; |
|---|
| 483 | text-underline:single;} |
|---|
| 484 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 485 | {mso-style-noshow:yes; |
|---|
| 486 | mso-style-priority:99; |
|---|
| 487 | color:purple; |
|---|
| 488 | text-decoration:underline; |
|---|
| 489 | text-underline:single;} |
|---|
| 490 | p.MsoDocumentMap, li.MsoDocumentMap, div.MsoDocumentMap |
|---|
| 491 | {mso-style-noshow:yes; |
|---|
| 492 | mso-style-priority:99; |
|---|
| 493 | mso-style-link:"Document Map Char"; |
|---|
| 494 | margin:0in; |
|---|
| 495 | margin-bottom:.0001pt; |
|---|
| 496 | mso-pagination:widow-orphan; |
|---|
| 497 | font-size:8.0pt; |
|---|
| 498 | font-family:"Tahoma","sans-serif"; |
|---|
| 499 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 500 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 501 | p |
|---|
| 502 | {mso-style-noshow:yes; |
|---|
| 503 | mso-style-priority:99; |
|---|
| 504 | mso-margin-top-alt:auto; |
|---|
| 505 | margin-right:0in; |
|---|
| 506 | mso-margin-bottom-alt:auto; |
|---|
| 507 | margin-left:0in; |
|---|
| 508 | mso-pagination:widow-orphan; |
|---|
| 509 | font-size:12.0pt; |
|---|
| 510 | font-family:"Times New Roman","serif"; |
|---|
| 511 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 512 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 513 | pre |
|---|
| 514 | {mso-style-noshow:yes; |
|---|
| 515 | mso-style-priority:99; |
|---|
| 516 | mso-style-link:"HTML Preformatted Char"; |
|---|
| 517 | margin:0in; |
|---|
| 518 | margin-bottom:.0001pt; |
|---|
| 519 | mso-pagination:widow-orphan; |
|---|
| 520 | tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt; |
|---|
| 521 | font-size:10.0pt; |
|---|
| 522 | font-family:"Courier New"; |
|---|
| 523 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 524 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 525 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 526 | {mso-style-noshow:yes; |
|---|
| 527 | mso-style-priority:99; |
|---|
| 528 | mso-style-link:"Balloon Text Char"; |
|---|
| 529 | margin:0in; |
|---|
| 530 | margin-bottom:.0001pt; |
|---|
| 531 | mso-pagination:widow-orphan; |
|---|
| 532 | font-size:8.0pt; |
|---|
| 533 | font-family:"Tahoma","sans-serif"; |
|---|
| 534 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 535 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 536 | span.MsoPlaceholderText |
|---|
| 537 | {mso-style-noshow:yes; |
|---|
| 538 | mso-style-priority:99; |
|---|
| 539 | mso-style-unhide:no; |
|---|
| 540 | color:gray;} |
|---|
| 541 | p.MsoNoSpacing, li.MsoNoSpacing, div.MsoNoSpacing |
|---|
| 542 | {mso-style-noshow:yes; |
|---|
| 543 | mso-style-priority:1; |
|---|
| 544 | mso-style-unhide:no; |
|---|
| 545 | mso-style-qformat:yes; |
|---|
| 546 | margin:0in; |
|---|
| 547 | margin-bottom:.0001pt; |
|---|
| 548 | mso-pagination:widow-orphan; |
|---|
| 549 | font-size:12.0pt; |
|---|
| 550 | font-family:"Times New Roman","serif"; |
|---|
| 551 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 552 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 553 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 554 | {mso-style-noshow:yes; |
|---|
| 555 | mso-style-priority:34; |
|---|
| 556 | mso-style-unhide:no; |
|---|
| 557 | mso-style-qformat:yes; |
|---|
| 558 | margin-top:0in; |
|---|
| 559 | margin-right:0in; |
|---|
| 560 | margin-bottom:0in; |
|---|
| 561 | margin-left:.5in; |
|---|
| 562 | margin-bottom:.0001pt; |
|---|
| 563 | mso-pagination:widow-orphan; |
|---|
| 564 | font-size:12.0pt; |
|---|
| 565 | font-family:"Times New Roman","serif"; |
|---|
| 566 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 567 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 568 | span.MsoIntenseReference |
|---|
| 569 | {mso-style-priority:32; |
|---|
| 570 | mso-style-unhide:no; |
|---|
| 571 | mso-style-qformat:yes; |
|---|
| 572 | font-variant:small-caps; |
|---|
| 573 | color:#C0504D; |
|---|
| 574 | letter-spacing:.25pt; |
|---|
| 575 | font-weight:bold; |
|---|
| 576 | text-decoration:underline; |
|---|
| 577 | text-underline:single;} |
|---|
| 578 | span.Heading1Char |
|---|
| 579 | {mso-style-name:"Heading 1 Char"; |
|---|
| 580 | mso-style-priority:9; |
|---|
| 581 | mso-style-unhide:no; |
|---|
| 582 | mso-style-locked:yes; |
|---|
| 583 | mso-style-link:"Heading 1"; |
|---|
| 584 | font-family:"Times New Roman","serif"; |
|---|
| 585 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 586 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 587 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 588 | font-weight:bold;} |
|---|
| 589 | span.Heading2Char |
|---|
| 590 | {mso-style-name:"Heading 2 Char"; |
|---|
| 591 | mso-style-noshow:yes; |
|---|
| 592 | mso-style-priority:9; |
|---|
| 593 | mso-style-unhide:no; |
|---|
| 594 | mso-style-locked:yes; |
|---|
| 595 | mso-style-link:"Heading 2"; |
|---|
| 596 | font-family:"Times New Roman","serif"; |
|---|
| 597 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 598 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 599 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 600 | font-weight:bold;} |
|---|
| 601 | span.Heading3Char |
|---|
| 602 | {mso-style-name:"Heading 3 Char"; |
|---|
| 603 | mso-style-noshow:yes; |
|---|
| 604 | mso-style-priority:9; |
|---|
| 605 | mso-style-unhide:no; |
|---|
| 606 | mso-style-locked:yes; |
|---|
| 607 | mso-style-link:"Heading 3"; |
|---|
| 608 | font-family:"Times New Roman","serif"; |
|---|
| 609 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 610 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 611 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 612 | font-weight:bold;} |
|---|
| 613 | span.Heading4Char |
|---|
| 614 | {mso-style-name:"Heading 4 Char"; |
|---|
| 615 | mso-style-noshow:yes; |
|---|
| 616 | mso-style-priority:9; |
|---|
| 617 | mso-style-unhide:no; |
|---|
| 618 | mso-style-locked:yes; |
|---|
| 619 | mso-style-link:"Heading 4"; |
|---|
| 620 | font-family:"Cambria","serif"; |
|---|
| 621 | mso-ascii-font-family:Cambria; |
|---|
| 622 | mso-hansi-font-family:Cambria; |
|---|
| 623 | color:#4F81BD; |
|---|
| 624 | font-weight:bold; |
|---|
| 625 | font-style:italic;} |
|---|
| 626 | span.Heading5Char |
|---|
| 627 | {mso-style-name:"Heading 5 Char"; |
|---|
| 628 | mso-style-noshow:yes; |
|---|
| 629 | mso-style-priority:9; |
|---|
| 630 | mso-style-unhide:no; |
|---|
| 631 | mso-style-locked:yes; |
|---|
| 632 | mso-style-link:"Heading 5"; |
|---|
| 633 | font-family:"Times New Roman","serif"; |
|---|
| 634 | mso-ascii-font-family:"Times New Roman"; |
|---|
| 635 | mso-hansi-font-family:"Times New Roman"; |
|---|
| 636 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 637 | color:#4F4FFF; |
|---|
| 638 | font-weight:bold;} |
|---|
| 639 | span.HTMLPreformattedChar |
|---|
| 640 | {mso-style-name:"HTML Preformatted Char"; |
|---|
| 641 | mso-style-noshow:yes; |
|---|
| 642 | mso-style-priority:99; |
|---|
| 643 | mso-style-unhide:no; |
|---|
| 644 | mso-style-locked:yes; |
|---|
| 645 | mso-style-link:"HTML Preformatted"; |
|---|
| 646 | font-family:"Courier New"; |
|---|
| 647 | mso-ascii-font-family:"Courier New"; |
|---|
| 648 | mso-hansi-font-family:"Courier New"; |
|---|
| 649 | mso-bidi-font-family:"Courier New";} |
|---|
| 650 | span.TitleChar |
|---|
| 651 | {mso-style-name:"Title Char"; |
|---|
| 652 | mso-style-priority:10; |
|---|
| 653 | mso-style-unhide:no; |
|---|
| 654 | mso-style-locked:yes; |
|---|
| 655 | mso-style-link:Title; |
|---|
| 656 | font-family:"Cambria","serif"; |
|---|
| 657 | mso-ascii-font-family:Cambria; |
|---|
| 658 | mso-hansi-font-family:Cambria; |
|---|
| 659 | color:#17365D; |
|---|
| 660 | letter-spacing:.25pt;} |
|---|
| 661 | span.DocumentMapChar |
|---|
| 662 | {mso-style-name:"Document Map Char"; |
|---|
| 663 | mso-style-noshow:yes; |
|---|
| 664 | mso-style-priority:99; |
|---|
| 665 | mso-style-unhide:no; |
|---|
| 666 | mso-style-locked:yes; |
|---|
| 667 | mso-style-link:"Document Map"; |
|---|
| 668 | font-family:"Tahoma","sans-serif"; |
|---|
| 669 | mso-ascii-font-family:Tahoma; |
|---|
| 670 | mso-hansi-font-family:Tahoma; |
|---|
| 671 | mso-bidi-font-family:Tahoma;} |
|---|
| 672 | span.BalloonTextChar |
|---|
| 673 | {mso-style-name:"Balloon Text Char"; |
|---|
| 674 | mso-style-noshow:yes; |
|---|
| 675 | mso-style-priority:99; |
|---|
| 676 | mso-style-unhide:no; |
|---|
| 677 | mso-style-locked:yes; |
|---|
| 678 | mso-style-link:"Balloon Text"; |
|---|
| 679 | font-family:"Tahoma","sans-serif"; |
|---|
| 680 | mso-ascii-font-family:Tahoma; |
|---|
| 681 | mso-hansi-font-family:Tahoma; |
|---|
| 682 | mso-bidi-font-family:Tahoma;} |
|---|
| 683 | p.msotitlecxspfirst, li.msotitlecxspfirst, div.msotitlecxspfirst |
|---|
| 684 | {mso-style-name:msotitlecxspfirst; |
|---|
| 685 | mso-style-noshow:yes; |
|---|
| 686 | mso-style-priority:99; |
|---|
| 687 | mso-style-unhide:no; |
|---|
| 688 | margin:0in; |
|---|
| 689 | margin-bottom:.0001pt; |
|---|
| 690 | mso-pagination:widow-orphan; |
|---|
| 691 | font-size:26.0pt; |
|---|
| 692 | font-family:"Cambria","serif"; |
|---|
| 693 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 694 | mso-fareast-theme-font:minor-fareast; |
|---|
| 695 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 696 | color:#17365D; |
|---|
| 697 | letter-spacing:.25pt;} |
|---|
| 698 | p.msotitlecxspmiddle, li.msotitlecxspmiddle, div.msotitlecxspmiddle |
|---|
| 699 | {mso-style-name:msotitlecxspmiddle; |
|---|
| 700 | mso-style-noshow:yes; |
|---|
| 701 | mso-style-priority:99; |
|---|
| 702 | mso-style-unhide:no; |
|---|
| 703 | margin:0in; |
|---|
| 704 | margin-bottom:.0001pt; |
|---|
| 705 | mso-pagination:widow-orphan; |
|---|
| 706 | font-size:26.0pt; |
|---|
| 707 | font-family:"Cambria","serif"; |
|---|
| 708 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 709 | mso-fareast-theme-font:minor-fareast; |
|---|
| 710 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 711 | color:#17365D; |
|---|
| 712 | letter-spacing:.25pt;} |
|---|
| 713 | p.msotitlecxsplast, li.msotitlecxsplast, div.msotitlecxsplast |
|---|
| 714 | {mso-style-name:msotitlecxsplast; |
|---|
| 715 | mso-style-noshow:yes; |
|---|
| 716 | mso-style-priority:99; |
|---|
| 717 | mso-style-unhide:no; |
|---|
| 718 | margin-top:0in; |
|---|
| 719 | margin-right:0in; |
|---|
| 720 | margin-bottom:15.0pt; |
|---|
| 721 | margin-left:0in; |
|---|
| 722 | mso-pagination:widow-orphan; |
|---|
| 723 | font-size:26.0pt; |
|---|
| 724 | font-family:"Cambria","serif"; |
|---|
| 725 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 726 | mso-fareast-theme-font:minor-fareast; |
|---|
| 727 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 728 | color:#17365D; |
|---|
| 729 | letter-spacing:.25pt;} |
|---|
| 730 | p.msolistparagraphcxspfirst, li.msolistparagraphcxspfirst, div.msolistparagraphcxspfirst |
|---|
| 731 | {mso-style-name:msolistparagraphcxspfirst; |
|---|
| 732 | mso-style-noshow:yes; |
|---|
| 733 | mso-style-priority:99; |
|---|
| 734 | mso-style-unhide:no; |
|---|
| 735 | margin-top:0in; |
|---|
| 736 | margin-right:0in; |
|---|
| 737 | margin-bottom:0in; |
|---|
| 738 | margin-left:.5in; |
|---|
| 739 | margin-bottom:.0001pt; |
|---|
| 740 | mso-pagination:widow-orphan; |
|---|
| 741 | font-size:12.0pt; |
|---|
| 742 | font-family:"Times New Roman","serif"; |
|---|
| 743 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 744 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 745 | p.msolistparagraphcxspmiddle, li.msolistparagraphcxspmiddle, div.msolistparagraphcxspmiddle |
|---|
| 746 | {mso-style-name:msolistparagraphcxspmiddle; |
|---|
| 747 | mso-style-noshow:yes; |
|---|
| 748 | mso-style-priority:99; |
|---|
| 749 | mso-style-unhide:no; |
|---|
| 750 | margin-top:0in; |
|---|
| 751 | margin-right:0in; |
|---|
| 752 | margin-bottom:0in; |
|---|
| 753 | margin-left:.5in; |
|---|
| 754 | margin-bottom:.0001pt; |
|---|
| 755 | mso-pagination:widow-orphan; |
|---|
| 756 | font-size:12.0pt; |
|---|
| 757 | font-family:"Times New Roman","serif"; |
|---|
| 758 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 759 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 760 | p.msolistparagraphcxsplast, li.msolistparagraphcxsplast, div.msolistparagraphcxsplast |
|---|
| 761 | {mso-style-name:msolistparagraphcxsplast; |
|---|
| 762 | mso-style-noshow:yes; |
|---|
| 763 | mso-style-priority:99; |
|---|
| 764 | mso-style-unhide:no; |
|---|
| 765 | margin-top:0in; |
|---|
| 766 | margin-right:0in; |
|---|
| 767 | margin-bottom:0in; |
|---|
| 768 | margin-left:.5in; |
|---|
| 769 | margin-bottom:.0001pt; |
|---|
| 770 | mso-pagination:widow-orphan; |
|---|
| 771 | font-size:12.0pt; |
|---|
| 772 | font-family:"Times New Roman","serif"; |
|---|
| 773 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 774 | mso-fareast-theme-font:minor-fareast;} |
|---|
| 775 | p.msochpdefault, li.msochpdefault, div.msochpdefault |
|---|
| 776 | {mso-style-name:msochpdefault; |
|---|
| 777 | mso-style-noshow:yes; |
|---|
| 778 | mso-style-priority:99; |
|---|
| 779 | mso-style-unhide:no; |
|---|
| 780 | mso-margin-top-alt:auto; |
|---|
| 781 | margin-right:0in; |
|---|
| 782 | mso-margin-bottom-alt:auto; |
|---|
| 783 | margin-left:0in; |
|---|
| 784 | mso-pagination:widow-orphan; |
|---|
| 785 | font-size:10.0pt; |
|---|
| 786 | font-family:"Calibri","sans-serif"; |
|---|
| 787 | mso-fareast-font-family:"Times New Roman"; |
|---|
| 788 | mso-fareast-theme-font:minor-fareast; |
|---|
| 789 | mso-bidi-font-family:Calibri;} |
|---|
| 790 | span.SpellE |
|---|
| 791 | {mso-style-name:""; |
|---|
| 792 | mso-spl-e:yes;} |
|---|
| 793 | span.GramE |
|---|
| 794 | {mso-style-name:""; |
|---|
| 795 | mso-gram-e:yes;} |
|---|
| 796 | .MsoChpDefault |
|---|
| 797 | {mso-style-type:export-only; |
|---|
| 798 | mso-default-props:yes; |
|---|
| 799 | font-size:10.0pt; |
|---|
| 800 | mso-ansi-font-size:10.0pt; |
|---|
| 801 | mso-bidi-font-size:10.0pt; |
|---|
| 802 | font-family:"Calibri","sans-serif"; |
|---|
| 803 | mso-ascii-font-family:Calibri; |
|---|
| 804 | mso-hansi-font-family:Calibri; |
|---|
| 805 | mso-bidi-font-family:Calibri;} |
|---|
| 806 | @page WordSection1 |
|---|
| 807 | {size:8.5in 11.0in; |
|---|
| 808 | margin:1.0in 1.0in 1.0in 1.0in; |
|---|
| 809 | mso-header-margin:.5in; |
|---|
| 810 | mso-footer-margin:.5in; |
|---|
| 811 | mso-paper-source:0;} |
|---|
| 812 | div.WordSection1 |
|---|
| 813 | {page:WordSection1;} |
|---|
| 814 | /* List Definitions */ |
|---|
| 815 | @list l0 |
|---|
| 816 | {mso-list-id:82917343; |
|---|
| 817 | mso-list-type:hybrid; |
|---|
| 818 | mso-list-template-ids:-1527319822 -2100533712 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 819 | @list l0:level1 |
|---|
| 820 | {mso-level-tab-stop:none; |
|---|
| 821 | mso-level-number-position:left; |
|---|
| 822 | margin-left:.75in; |
|---|
| 823 | text-indent:-.25in;} |
|---|
| 824 | @list l0:level2 |
|---|
| 825 | {mso-level-number-format:alpha-lower; |
|---|
| 826 | mso-level-tab-stop:none; |
|---|
| 827 | mso-level-number-position:left; |
|---|
| 828 | margin-left:1.25in; |
|---|
| 829 | text-indent:-.25in;} |
|---|
| 830 | @list l0:level3 |
|---|
| 831 | {mso-level-number-format:roman-lower; |
|---|
| 832 | mso-level-tab-stop:none; |
|---|
| 833 | mso-level-number-position:right; |
|---|
| 834 | margin-left:1.75in; |
|---|
| 835 | text-indent:-9.0pt;} |
|---|
| 836 | @list l0:level4 |
|---|
| 837 | {mso-level-tab-stop:none; |
|---|
| 838 | mso-level-number-position:left; |
|---|
| 839 | margin-left:2.25in; |
|---|
| 840 | text-indent:-.25in;} |
|---|
| 841 | @list l0:level5 |
|---|
| 842 | {mso-level-number-format:alpha-lower; |
|---|
| 843 | mso-level-tab-stop:none; |
|---|
| 844 | mso-level-number-position:left; |
|---|
| 845 | margin-left:2.75in; |
|---|
| 846 | text-indent:-.25in;} |
|---|
| 847 | @list l0:level6 |
|---|
| 848 | {mso-level-number-format:roman-lower; |
|---|
| 849 | mso-level-tab-stop:none; |
|---|
| 850 | mso-level-number-position:right; |
|---|
| 851 | margin-left:3.25in; |
|---|
| 852 | text-indent:-9.0pt;} |
|---|
| 853 | @list l0:level7 |
|---|
| 854 | {mso-level-tab-stop:none; |
|---|
| 855 | mso-level-number-position:left; |
|---|
| 856 | margin-left:3.75in; |
|---|
| 857 | text-indent:-.25in;} |
|---|
| 858 | @list l0:level8 |
|---|
| 859 | {mso-level-number-format:alpha-lower; |
|---|
| 860 | mso-level-tab-stop:none; |
|---|
| 861 | mso-level-number-position:left; |
|---|
| 862 | margin-left:4.25in; |
|---|
| 863 | text-indent:-.25in;} |
|---|
| 864 | @list l0:level9 |
|---|
| 865 | {mso-level-number-format:roman-lower; |
|---|
| 866 | mso-level-tab-stop:none; |
|---|
| 867 | mso-level-number-position:right; |
|---|
| 868 | margin-left:4.75in; |
|---|
| 869 | text-indent:-9.0pt;} |
|---|
| 870 | @list l1 |
|---|
| 871 | {mso-list-id:236667377; |
|---|
| 872 | mso-list-type:hybrid; |
|---|
| 873 | mso-list-template-ids:-513138304 1385070818 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 874 | @list l1:level1 |
|---|
| 875 | {mso-level-tab-stop:none; |
|---|
| 876 | mso-level-number-position:left; |
|---|
| 877 | margin-left:.75in; |
|---|
| 878 | text-indent:-.25in;} |
|---|
| 879 | @list l1:level2 |
|---|
| 880 | {mso-level-number-format:alpha-lower; |
|---|
| 881 | mso-level-tab-stop:none; |
|---|
| 882 | mso-level-number-position:left; |
|---|
| 883 | margin-left:1.25in; |
|---|
| 884 | text-indent:-.25in;} |
|---|
| 885 | @list l1:level3 |
|---|
| 886 | {mso-level-number-format:roman-lower; |
|---|
| 887 | mso-level-tab-stop:none; |
|---|
| 888 | mso-level-number-position:right; |
|---|
| 889 | margin-left:1.75in; |
|---|
| 890 | text-indent:-9.0pt;} |
|---|
| 891 | @list l1:level4 |
|---|
| 892 | {mso-level-tab-stop:none; |
|---|
| 893 | mso-level-number-position:left; |
|---|
| 894 | margin-left:2.25in; |
|---|
| 895 | text-indent:-.25in;} |
|---|
| 896 | @list l1:level5 |
|---|
| 897 | {mso-level-number-format:alpha-lower; |
|---|
| 898 | mso-level-tab-stop:none; |
|---|
| 899 | mso-level-number-position:left; |
|---|
| 900 | margin-left:2.75in; |
|---|
| 901 | text-indent:-.25in;} |
|---|
| 902 | @list l1:level6 |
|---|
| 903 | {mso-level-number-format:roman-lower; |
|---|
| 904 | mso-level-tab-stop:none; |
|---|
| 905 | mso-level-number-position:right; |
|---|
| 906 | margin-left:3.25in; |
|---|
| 907 | text-indent:-9.0pt;} |
|---|
| 908 | @list l1:level7 |
|---|
| 909 | {mso-level-tab-stop:none; |
|---|
| 910 | mso-level-number-position:left; |
|---|
| 911 | margin-left:3.75in; |
|---|
| 912 | text-indent:-.25in;} |
|---|
| 913 | @list l1:level8 |
|---|
| 914 | {mso-level-number-format:alpha-lower; |
|---|
| 915 | mso-level-tab-stop:none; |
|---|
| 916 | mso-level-number-position:left; |
|---|
| 917 | margin-left:4.25in; |
|---|
| 918 | text-indent:-.25in;} |
|---|
| 919 | @list l1:level9 |
|---|
| 920 | {mso-level-number-format:roman-lower; |
|---|
| 921 | mso-level-tab-stop:none; |
|---|
| 922 | mso-level-number-position:right; |
|---|
| 923 | margin-left:4.75in; |
|---|
| 924 | text-indent:-9.0pt;} |
|---|
| 925 | @list l2 |
|---|
| 926 | {mso-list-id:533275380; |
|---|
| 927 | mso-list-type:hybrid; |
|---|
| 928 | mso-list-template-ids:-1319630076 -1606007952 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 929 | @list l2:level1 |
|---|
| 930 | {mso-level-tab-stop:none; |
|---|
| 931 | mso-level-number-position:left; |
|---|
| 932 | margin-left:.75in; |
|---|
| 933 | text-indent:-.25in;} |
|---|
| 934 | @list l2:level2 |
|---|
| 935 | {mso-level-number-format:alpha-lower; |
|---|
| 936 | mso-level-tab-stop:none; |
|---|
| 937 | mso-level-number-position:left; |
|---|
| 938 | margin-left:1.25in; |
|---|
| 939 | text-indent:-.25in;} |
|---|
| 940 | @list l2:level3 |
|---|
| 941 | {mso-level-number-format:roman-lower; |
|---|
| 942 | mso-level-tab-stop:none; |
|---|
| 943 | mso-level-number-position:right; |
|---|
| 944 | margin-left:1.75in; |
|---|
| 945 | text-indent:-9.0pt;} |
|---|
| 946 | @list l2:level4 |
|---|
| 947 | {mso-level-tab-stop:none; |
|---|
| 948 | mso-level-number-position:left; |
|---|
| 949 | margin-left:2.25in; |
|---|
| 950 | text-indent:-.25in;} |
|---|
| 951 | @list l2:level5 |
|---|
| 952 | {mso-level-number-format:alpha-lower; |
|---|
| 953 | mso-level-tab-stop:none; |
|---|
| 954 | mso-level-number-position:left; |
|---|
| 955 | margin-left:2.75in; |
|---|
| 956 | text-indent:-.25in;} |
|---|
| 957 | @list l2:level6 |
|---|
| 958 | {mso-level-number-format:roman-lower; |
|---|
| 959 | mso-level-tab-stop:none; |
|---|
| 960 | mso-level-number-position:right; |
|---|
| 961 | margin-left:3.25in; |
|---|
| 962 | text-indent:-9.0pt;} |
|---|
| 963 | @list l2:level7 |
|---|
| 964 | {mso-level-tab-stop:none; |
|---|
| 965 | mso-level-number-position:left; |
|---|
| 966 | margin-left:3.75in; |
|---|
| 967 | text-indent:-.25in;} |
|---|
| 968 | @list l2:level8 |
|---|
| 969 | {mso-level-number-format:alpha-lower; |
|---|
| 970 | mso-level-tab-stop:none; |
|---|
| 971 | mso-level-number-position:left; |
|---|
| 972 | margin-left:4.25in; |
|---|
| 973 | text-indent:-.25in;} |
|---|
| 974 | @list l2:level9 |
|---|
| 975 | {mso-level-number-format:roman-lower; |
|---|
| 976 | mso-level-tab-stop:none; |
|---|
| 977 | mso-level-number-position:right; |
|---|
| 978 | margin-left:4.75in; |
|---|
| 979 | text-indent:-9.0pt;} |
|---|
| 980 | @list l3 |
|---|
| 981 | {mso-list-id:588542776; |
|---|
| 982 | mso-list-type:hybrid; |
|---|
| 983 | mso-list-template-ids:477805396 -2056748102 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 984 | @list l3:level1 |
|---|
| 985 | {mso-level-tab-stop:none; |
|---|
| 986 | mso-level-number-position:left; |
|---|
| 987 | margin-left:.75in; |
|---|
| 988 | text-indent:-.25in;} |
|---|
| 989 | @list l3:level2 |
|---|
| 990 | {mso-level-number-format:alpha-lower; |
|---|
| 991 | mso-level-tab-stop:none; |
|---|
| 992 | mso-level-number-position:left; |
|---|
| 993 | margin-left:1.25in; |
|---|
| 994 | text-indent:-.25in;} |
|---|
| 995 | @list l3:level3 |
|---|
| 996 | {mso-level-number-format:roman-lower; |
|---|
| 997 | mso-level-tab-stop:none; |
|---|
| 998 | mso-level-number-position:right; |
|---|
| 999 | margin-left:1.75in; |
|---|
| 1000 | text-indent:-9.0pt;} |
|---|
| 1001 | @list l3:level4 |
|---|
| 1002 | {mso-level-tab-stop:none; |
|---|
| 1003 | mso-level-number-position:left; |
|---|
| 1004 | margin-left:2.25in; |
|---|
| 1005 | text-indent:-.25in;} |
|---|
| 1006 | @list l3:level5 |
|---|
| 1007 | {mso-level-number-format:alpha-lower; |
|---|
| 1008 | mso-level-tab-stop:none; |
|---|
| 1009 | mso-level-number-position:left; |
|---|
| 1010 | margin-left:2.75in; |
|---|
| 1011 | text-indent:-.25in;} |
|---|
| 1012 | @list l3:level6 |
|---|
| 1013 | {mso-level-number-format:roman-lower; |
|---|
| 1014 | mso-level-tab-stop:none; |
|---|
| 1015 | mso-level-number-position:right; |
|---|
| 1016 | margin-left:3.25in; |
|---|
| 1017 | text-indent:-9.0pt;} |
|---|
| 1018 | @list l3:level7 |
|---|
| 1019 | {mso-level-tab-stop:none; |
|---|
| 1020 | mso-level-number-position:left; |
|---|
| 1021 | margin-left:3.75in; |
|---|
| 1022 | text-indent:-.25in;} |
|---|
| 1023 | @list l3:level8 |
|---|
| 1024 | {mso-level-number-format:alpha-lower; |
|---|
| 1025 | mso-level-tab-stop:none; |
|---|
| 1026 | mso-level-number-position:left; |
|---|
| 1027 | margin-left:4.25in; |
|---|
| 1028 | text-indent:-.25in;} |
|---|
| 1029 | @list l3:level9 |
|---|
| 1030 | {mso-level-number-format:roman-lower; |
|---|
| 1031 | mso-level-tab-stop:none; |
|---|
| 1032 | mso-level-number-position:right; |
|---|
| 1033 | margin-left:4.75in; |
|---|
| 1034 | text-indent:-9.0pt;} |
|---|
| 1035 | @list l4 |
|---|
| 1036 | {mso-list-id:854225785; |
|---|
| 1037 | mso-list-type:hybrid; |
|---|
| 1038 | mso-list-template-ids:-2071413312 1417604178 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} |
|---|
| 1039 | @list l4:level1 |
|---|
| 1040 | {mso-level-tab-stop:none; |
|---|
| 1041 | mso-level-number-position:left; |
|---|
| 1042 | margin-left:.75in; |
|---|
| 1043 | text-indent:-.25in;} |
|---|
| 1044 | @list l4:level2 |
|---|
| 1045 | {mso-level-number-format:alpha-lower; |
|---|
| 1046 | mso-level-tab-stop:none; |
|---|
| 1047 | mso-level-number-position:left; |
|---|
| 1048 | margin-left:1.25in; |
|---|
| 1049 | text-indent:-.25in;} |
|---|
| 1050 | @list l4:level3 |
|---|
| 1051 | {mso-level-number-format:roman-lower; |
|---|
| 1052 | mso-level-tab-stop:none; |
|---|
| 1053 | mso-level-number-position:right; |
|---|
| 1054 | margin-left:1.75in; |
|---|
| 1055 | text-indent:-9.0pt;} |
|---|
| 1056 | @list l4:level4 |
|---|
| 1057 | {mso-level-tab-stop:none; |
|---|
| 1058 | mso-level-number-position:left; |
|---|
| 1059 | margin-left:2.25in; |
|---|
| 1060 | text-indent:-.25in;} |
|---|
| 1061 | @list l4:level5 |
|---|
| 1062 | {mso-level-number-format:alpha-lower; |
|---|
| 1063 | mso-level-tab-stop:none; |
|---|
| 1064 | mso-level-number-position:left; |
|---|
| 1065 | margin-left:2.75in; |
|---|
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| 1228 | </o:shapelayout></xml><![endif]--> |
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| 1229 | </head> |
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| 1230 | |
|---|
| 1231 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| 1232 | |
|---|
| 1233 | <div class=WordSection1> |
|---|
| 1234 | |
|---|
| 1235 | <h1><span style='mso-fareast-font-family:"Times New Roman"'>MC/SA in GSAS-II<o:p></o:p></span></h1> |
|---|
| 1236 | |
|---|
| 1237 | <h1><span style='mso-fareast-font-family:"Times New Roman"'>Prerequisite: <o:p></o:p></span></h1> |
|---|
| 1238 | |
|---|
| 1239 | <p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure |
|---|
| 1240 | of <span class=SpellE>jadarite</span> (aka kryptonite) from powder |
|---|
| 1241 | diffraction data via charge flipping. This structure was originally solved by Pam |
|---|
| 1242 | Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p> |
|---|
| 1243 | |
|---|
| 1244 | <p class=MsoNormal>If you have not done so already, <a |
|---|
| 1245 | href="Starting%20GSAS.htm">start GSAS-II</a> and open the GSAS-II project file |
|---|
| 1246 | (I called it <span class=SpellE>jadarite.gpx</span>) you saved from the second |
|---|
| 1247 | part of the <a href="Fit%20Peaks.htm#kryptonite_peak_fit">peak fitting-indexing |
|---|
| 1248 | exercise</a>. If you didnt do that exercise, do it now.</p> |
|---|
| 1249 | |
|---|
| 1250 | <h2><span class=GramE>Step 1.</span> Setup for Pawley refinement</h2> |
|---|
| 1251 | |
|---|
| 1252 | <p class=MsoNormal>There are a number of steps that must be done in preparation |
|---|
| 1253 | for a Pawley refinement after having completed the unit cell indexing and new |
|---|
| 1254 | phase creation. These cover two things: one is to prepare the powder pattern |
|---|
| 1255 | (reset limits, etc.) and the other is to prepare the phase for the refinement.</p> |
|---|
| 1256 | |
|---|
| 1257 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span |
|---|
| 1258 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span |
|---|
| 1259 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1260 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1261 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b> |
|---|
| 1262 | in the GSAS-II data tree for the PWDR data set and expand the plot so that the |
|---|
| 1263 | region near d=1.0Å is readily seen. This is ~24deg 2<span style='font-family: |
|---|
| 1264 | Symbol;mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman"; |
|---|
| 1265 | mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type: |
|---|
| 1266 | symbol;mso-symbol-font-family:Symbol'>Q</span></span>. It is an area relatively |
|---|
| 1267 | clear of peaks and makes a good place to end the calculations with a reflection |
|---|
| 1268 | set of ~1Å resolution as needed for charge flipping. Enter <b style='mso-bidi-font-weight: |
|---|
| 1269 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1270 | minor-latin;mso-hansi-theme-font:minor-latin'>24</span></b> for <span |
|---|
| 1271 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1272 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1273 | minor-latin'>Tmax</span></b></span> as the upper limit and make a note of the |
|---|
| 1274 | exact d-spacing (0.9945Å) using the mouse cursor on the plot.</p> |
|---|
| 1275 | |
|---|
| 1276 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span |
|---|
| 1277 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span |
|---|
| 1278 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1279 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1280 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument |
|---|
| 1281 | Parameters</span></b> and uncheck all <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1282 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1283 | mso-hansi-theme-font:minor-latin'>Refine</span></b> flags and do <b |
|---|
| 1284 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1285 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Reset |
|---|
| 1286 | profile</span></b> to recover the default values. The peak fitting done earlier |
|---|
| 1287 | is over a much more limited range of 2<span style='font-family:Symbol; |
|---|
| 1288 | mso-ascii-font-family:"Times New Roman";mso-hansi-font-family:"Times New Roman"; |
|---|
| 1289 | mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type: |
|---|
| 1290 | symbol;mso-symbol-font-family:Symbol'>Q</span></span> giving values that will |
|---|
| 1291 | not extrapolate well over the wider range to be used in the Pawley refinement. |
|---|
| 1292 | We will refine them again later.</p> |
|---|
| 1293 | |
|---|
| 1294 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span |
|---|
| 1295 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span |
|---|
| 1296 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select |
|---|
| 1297 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1298 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample |
|---|
| 1299 | Parameters</span></b> and uncheck refinement of <b style='mso-bidi-font-weight: |
|---|
| 1300 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1301 | minor-latin;mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b>.</p> |
|---|
| 1302 | |
|---|
| 1303 | <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo2'><![if !supportLists]><span |
|---|
| 1304 | style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span |
|---|
| 1305 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go |
|---|
| 1306 | to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1307 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> |
|---|
| 1308 | to find the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1309 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1310 | minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight: |
|---|
| 1311 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1312 | minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> |
|---|
| 1313 | box and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight: |
|---|
| 1314 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1315 | minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b> |
|---|
| 1316 | box.</p> |
|---|
| 1317 | |
|---|
| 1318 | <p class=MsoNormal>When done the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1319 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1320 | mso-hansi-theme-font:minor-latin'>General</span></b> tab should look like</p> |
|---|
| 1321 | |
|---|
| 1322 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype |
|---|
| 1323 | id="_x0000_t75" coordsize="21600,21600" o:spt="75" o:preferrelative="t" |
|---|
| 1324 | path="m@4@5l@4@11@9@11@9@5xe" filled="f" stroked="f"> |
|---|
| 1325 | <v:stroke joinstyle="miter"/> |
|---|
| 1326 | <v:formulas> |
|---|
| 1327 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1328 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1329 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1330 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1331 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1332 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1333 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1334 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1335 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1336 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1337 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1338 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1339 | </v:formulas> |
|---|
| 1340 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1341 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1342 | </v:shapetype><v:shape id="_x0000_i1047" type="#_x0000_t75" style='width:542.25pt; |
|---|
| 1343 | height:356.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1344 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/> |
|---|
| 1345 | </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475 |
|---|
| 1346 | src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1047"><![endif]></span></p> |
|---|
| 1347 | |
|---|
| 1348 | <p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1349 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1350 | mso-hansi-theme-font:minor-latin'>Data</span></b> tab; it will be empty except |
|---|
| 1351 | for a single line of text. Do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1352 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1353 | mso-hansi-theme-font:minor-latin'>Edit/Add powder histograms</span></b>; a |
|---|
| 1354 | dialog box will appear</p> |
|---|
| 1355 | |
|---|
| 1356 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1357 | id="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;height:252pt; |
|---|
| 1358 | visibility:visible;mso-wrap-style:square'> |
|---|
| 1359 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/> |
|---|
| 1360 | </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 |
|---|
| 1361 | src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="_x0000_i1046"><![endif]></span></p> |
|---|
| 1362 | |
|---|
| 1363 | <p class=MsoNormal>Select either choice; the desired data set will be added to |
|---|
| 1364 | this phase for analysis. The data tab now shows the new data set; check the <b |
|---|
| 1365 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1366 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show</span></b> |
|---|
| 1367 | button to see the full information</p> |
|---|
| 1368 | |
|---|
| 1369 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1370 | id="Picture_x0020_25" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt; |
|---|
| 1371 | height:401.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1372 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/> |
|---|
| 1373 | </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=535 |
|---|
| 1374 | src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_25"><![endif]></span></p> |
|---|
| 1375 | |
|---|
| 1376 | <p class=MsoNormal>Ive stretched the window slightly to see the entire |
|---|
| 1377 | contents. This is the location for all the phase dependent parameters for this |
|---|
| 1378 | histogram. Notice that it includes phase fraction, size & <span |
|---|
| 1379 | class=SpellE>mustrain</span> as well as preferred orientation, elastic strain |
|---|
| 1380 | and extinction corrections. The <span class=SpellE>Babinet</span> correction is |
|---|
| 1381 | intended for protein work where a significant region of the structure is |
|---|
| 1382 | disordered solvent. There are buttons for plotting size and <span class=SpellE>mustrain</span> |
|---|
| 1383 | surfaces</p> |
|---|
| 1384 | |
|---|
| 1385 | <p class=MsoNormal><span class=GramE>and</span> preferred orientation |
|---|
| 1386 | correction curves.</p> |
|---|
| 1387 | |
|---|
| 1388 | <p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1389 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1390 | mso-hansi-theme-font:minor-latin'>Pawley reflections</span></b> tab; it will be |
|---|
| 1391 | empty except for column headings. <span class=GramE>Do</span> <b |
|---|
| 1392 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1393 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Operations/Pawley |
|---|
| 1394 | create</span></b>; this makes the reflection set over the range covered by |
|---|
| 1395 | setting <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1396 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span |
|---|
| 1397 | class=SpellE>dmin</span></span></b>. The table should list reflections 0-629. |
|---|
| 1398 | Select and check the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1399 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1400 | mso-hansi-theme-font:minor-latin'>refine</span></b> column using the same |
|---|
| 1401 | technique you used for the peak list. </p> |
|---|
| 1402 | |
|---|
| 1403 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1404 | id="Picture_x0020_4" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:375pt; |
|---|
| 1405 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1406 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/> |
|---|
| 1407 | </v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300 |
|---|
| 1408 | src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p> |
|---|
| 1409 | |
|---|
| 1410 | <p class=MsoNormal>This completes the Pawley refinement setup; be careful that |
|---|
| 1411 | you didnt skip a step as it might not work correctly if you did.</p> |
|---|
| 1412 | |
|---|
| 1413 | <h2>Step 2 Pawley refinement</h2> |
|---|
| 1414 | |
|---|
| 1415 | <p class=MsoNormal>To start the refinement, do <b style='mso-bidi-font-weight: |
|---|
| 1416 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1417 | minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> on |
|---|
| 1418 | the main GSAS-II data tree window. Before it begins a backup of the project |
|---|
| 1419 | file is made; the name will be jadarite.bck0.gpx. It can be used to recover |
|---|
| 1420 | from a bad refinement. A progress dialog box will appear showing the residual |
|---|
| 1421 | as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span> |
|---|
| 1422 | ~15.5%; a dialog box appears asking if you wish to load the result. Press <b |
|---|
| 1423 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1424 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. |
|---|
| 1425 | To see the plot select the PWDR line in the GSAS-II data tree (Ive adjusted |
|---|
| 1426 | the width and height).</p> |
|---|
| 1427 | |
|---|
| 1428 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1429 | id="Picture_x0020_5" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:525pt; |
|---|
| 1430 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1431 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/> |
|---|
| 1432 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1433 | src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p> |
|---|
| 1434 | |
|---|
| 1435 | <p class=MsoNormal>It is evident from examining the plot that improvement can |
|---|
| 1436 | be had by refining the lattice parameters. Go to <b style='mso-bidi-font-weight: |
|---|
| 1437 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1438 | minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> in |
|---|
| 1439 | the GSAS-II data tree and check the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1440 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1441 | mso-hansi-theme-font:minor-latin'>Refine unit cell</span></b> box. Repeat <b |
|---|
| 1442 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1443 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>. |
|---|
| 1444 | I obtained a new residual of 10.36%.</p> |
|---|
| 1445 | |
|---|
| 1446 | <p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1447 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1448 | mso-hansi-theme-font:minor-latin'>Instrument parameters</span></b> for the PWDR |
|---|
| 1449 | data set in the GSAS-II data tree and check <b style='mso-bidi-font-weight: |
|---|
| 1450 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1451 | minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b>,<b style='mso-bidi-font-weight: |
|---|
| 1452 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1453 | minor-latin;mso-hansi-theme-font:minor-latin'> V</span></b>,<b |
|---|
| 1454 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1455 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> W</span></b>,<b |
|---|
| 1456 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1457 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> <span |
|---|
| 1458 | class=GramE>X</span> </span></b>&<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1459 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1460 | mso-hansi-theme-font:minor-latin'> Y</span></b>. Repeat <b style='mso-bidi-font-weight: |
|---|
| 1461 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1462 | minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; I |
|---|
| 1463 | obtained an improved residual of 9.7% with a much better fit at the high angle |
|---|
| 1464 | part of the pattern.</p> |
|---|
| 1465 | |
|---|
| 1466 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1467 | id="Picture_x0020_8" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt; |
|---|
| 1468 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1469 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/> |
|---|
| 1470 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1471 | src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p> |
|---|
| 1472 | |
|---|
| 1473 | <p class=MsoNormal>This may be good enough to try charge flipping.</p> |
|---|
| 1474 | |
|---|
| 1475 | <h2>Step 3 Charge flipping</h2> |
|---|
| 1476 | |
|---|
| 1477 | <p class=MsoNormal>A few steps are needed to set up for a charge flipping run. |
|---|
| 1478 | Go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1479 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> |
|---|
| 1480 | and notice the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1481 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1482 | minor-latin'>Charge flip controls</span></b> in the middle of the <b |
|---|
| 1483 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1484 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> |
|---|
| 1485 | tab.</p> |
|---|
| 1486 | |
|---|
| 1487 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1488 | mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1489 | "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1490 | </span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1491 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1492 | mso-hansi-theme-font:minor-latin'>Reflection set from</span></b> to be <b |
|---|
| 1493 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1494 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR |
|---|
| 1495 | 11bmb_6231.fxye Bank 1</span></b> (the only choice!). This makes the reflection |
|---|
| 1496 | set to be used those in <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1497 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1498 | mso-hansi-theme-font:minor-latin'>Reflection Lists</span></b> under the PWDR |
|---|
| 1499 | data set; these should match the Pawley reflection set.</p> |
|---|
| 1500 | |
|---|
| 1501 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1502 | mso-list:l1 level1 lfo4'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1503 | "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1504 | </span></span></span><![endif]>Set the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1505 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1506 | mso-hansi-theme-font:minor-latin'>Peak cutoff</span></b> (in <b |
|---|
| 1507 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1508 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map |
|---|
| 1509 | controls</span></b>) to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1510 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1511 | mso-hansi-theme-font:minor-latin'>10%</span></b>. This controls the map search |
|---|
| 1512 | routine.</p> |
|---|
| 1513 | |
|---|
| 1514 | <p class=MsoNormal>For powder data it is not usually advisable to select a <b |
|---|
| 1515 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1516 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Normalizing |
|---|
| 1517 | element</span></b>; if selected a periodic table appears select an element or |
|---|
| 1518 | <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1519 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>None</span></b>. |
|---|
| 1520 | The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1521 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Resolution</span></b> |
|---|
| 1522 | defines the map spacing and thus the extent of the reflection set; the observed |
|---|
| 1523 | reflection set is zero filled to this limit for charge flipping. The <b |
|---|
| 1524 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1525 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-factor</span></b> |
|---|
| 1526 | and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1527 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>k-Max</span></b> |
|---|
| 1528 | determine the lower threshold and upper limit for charge flipping, |
|---|
| 1529 | respectively. The latter is used to avoid Uranium solutions in the result. |
|---|
| 1530 | Set this to <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1531 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1532 | minor-latin'>10-12</span></b> for equal atom problems and larger for heavy atom |
|---|
| 1533 | ones. The default (<b style='mso-bidi-font-weight:normal'><span |
|---|
| 1534 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1535 | mso-hansi-theme-font:minor-latin'>20</span></b>) is suitable for kryptonite.</p> |
|---|
| 1536 | |
|---|
| 1537 | <p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1538 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1539 | mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a |
|---|
| 1540 | progress bar dialog will appear that tracks the residual found in each charge |
|---|
| 1541 | flipping cycle. It will quickly drop to some level and then perhaps drop again |
|---|
| 1542 | into the 20-30% range for a successful charge flipping run. Press <b |
|---|
| 1543 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1544 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b> |
|---|
| 1545 | to stop the charge flipping; a peak list and a drawing of the solution will |
|---|
| 1546 | appear. One of my runs gave</p> |
|---|
| 1547 | |
|---|
| 1548 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1549 | id="Picture_x0020_7" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:337.5pt; |
|---|
| 1550 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1551 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/> |
|---|
| 1552 | </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300 |
|---|
| 1553 | src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p> |
|---|
| 1554 | |
|---|
| 1555 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1556 | |
|---|
| 1557 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1558 | id="Picture_x0020_1" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:338.25pt; |
|---|
| 1559 | height:289.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1560 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image015.png" o:title="" |
|---|
| 1561 | croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/> |
|---|
| 1562 | </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=386 |
|---|
| 1563 | src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p> |
|---|
| 1564 | |
|---|
| 1565 | <p class=MsoNormal>The result looks very promising! Charge flipping operates |
|---|
| 1566 | without regard to symmetry and GSAS-II attempts to locate the map with respect |
|---|
| 1567 | to the symmetry elements from the computed reflection phases. Errors in these |
|---|
| 1568 | phases can disrupt this process so that the map and peak positions are offset |
|---|
| 1569 | from their true positions. To discover this and fix it, rotate the drawing |
|---|
| 1570 | around to check that atom positions are related via the inversion center (the |
|---|
| 1571 | multicolored cross in the center of the cell. NB: only works if structure has |
|---|
| 1572 | an inversion center!). Avoid motions with the right mouse button pressed, this |
|---|
| 1573 | moves the cross. To recover, press the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1574 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1575 | mso-hansi-theme-font:minor-latin'>C</span></b> key to reset the cross to the |
|---|
| 1576 | cell center. If you find an offset to the map, orient it so the offset is |
|---|
| 1577 | horizontal or vertical and then press the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1578 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1579 | mso-hansi-theme-font:minor-latin'>L</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1580 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1581 | minor-latin;mso-hansi-theme-font:minor-latin'>R</span></b>, <b |
|---|
| 1582 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1583 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>U</span></b> |
|---|
| 1584 | or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1585 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>D</span></b> |
|---|
| 1586 | keys to shift the map and peaks as needed. The shift is in resolution units |
|---|
| 1587 | (0.5Å) so the fix can only be approximate. Repeat as needed. Notice that the |
|---|
| 1588 | peak positions in the table are updated as the offset is changed. In this case, |
|---|
| 1589 | I needed just a single step to correct the map offset. NB: you can use these |
|---|
| 1590 | keys to move the result anywhere you wish, e.g. to select a different origin |
|---|
| 1591 | for the structure but pay attention to the location of symmetry elements.</p> |
|---|
| 1592 | |
|---|
| 1593 | <h2>Step 4 Obtain solution from charge flip result</h2> |
|---|
| 1594 | |
|---|
| 1595 | <p class=MsoNormal>The next step is to extract the unique peak positions from |
|---|
| 1596 | the map and make atoms out of them. The map peak list is sorted with the |
|---|
| 1597 | highest peak first; you can change the sorting to be along any of the column |
|---|
| 1598 | headings in the table by a single click on the desired heading. The <span |
|---|
| 1599 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1600 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1601 | minor-latin'>dzero</span></b></span> column gives the distance of each peak |
|---|
| 1602 | from the origin. The menu items under Map peaks give you several tools to aid |
|---|
| 1603 | in the peak selection <span class=GramE>process,</span> we will just use a |
|---|
| 1604 | couple in this example. I have chosen to proceed by sorting the atoms by <span |
|---|
| 1605 | class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1606 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1607 | minor-latin'>dzero</span></b></span>, selecting all and then finding the unique |
|---|
| 1608 | ones. </p> |
|---|
| 1609 | |
|---|
| 1610 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1611 | mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1612 | "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1613 | </span></span></span><![endif]>Do a single click on the <span class=SpellE><b |
|---|
| 1614 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1615 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>dzero</span></b></span> |
|---|
| 1616 | column heading. This will sort the peaks in increasing distance from the |
|---|
| 1617 | origin.</p> |
|---|
| 1618 | |
|---|
| 1619 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1620 | mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1621 | "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1622 | </span></span></span><![endif]>Do a single click on the upper left (empty) box |
|---|
| 1623 | of the table. All entries will be colored grey indicating their selection.</p> |
|---|
| 1624 | |
|---|
| 1625 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1626 | mso-list:l0 level1 lfo6'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1627 | "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1628 | </span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1629 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1630 | mso-hansi-theme-font:minor-latin'>Map peaks/Unique peaks</span></b>. That |
|---|
| 1631 | should select (grey) 13 out of 52 peak positions in the table and all should be |
|---|
| 1632 | near the top of the list. They will be colored green in the plot. If more are |
|---|
| 1633 | selected then check the map offset it may need a slight correction.</p> |
|---|
| 1634 | |
|---|
| 1635 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1636 | id="Picture_x0020_9" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:337.5pt; |
|---|
| 1637 | height:379.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1638 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/> |
|---|
| 1639 | </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506 |
|---|
| 1640 | src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p> |
|---|
| 1641 | |
|---|
| 1642 | <p class=MsoNormal>These are now ready to turn into atoms. Do <b |
|---|
| 1643 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1644 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map |
|---|
| 1645 | peaks/Move peaks</span></b>. The drawing will show white balls for each of the |
|---|
| 1646 | selected positions and the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1647 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1648 | mso-hansi-theme-font:minor-latin'>Atoms</span></b> table will now have 13 new H |
|---|
| 1649 | atoms. We are looking for heavier atoms in the formula NaSiO<sub>8</sub>B<sub>3</sub>LiH |
|---|
| 1650 | so 13 atoms should correspond to all but the Li & H atoms.</p> |
|---|
| 1651 | |
|---|
| 1652 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1653 | id="Picture_x0020_10" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:338.25pt; |
|---|
| 1654 | height:291.75pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1655 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image019.png" o:title="" |
|---|
| 1656 | croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/> |
|---|
| 1657 | </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389 |
|---|
| 1658 | src="Charge%20Flipping%20in%20GSAS_files/image029.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p> |
|---|
| 1659 | |
|---|
| 1660 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1661 | id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt; |
|---|
| 1662 | height:292.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1663 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/> |
|---|
| 1664 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390 |
|---|
| 1665 | src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span></p> |
|---|
| 1666 | |
|---|
| 1667 | <p class=MsoNormal>The atom names indicate the peak magnitude to aid |
|---|
| 1668 | identification (M100 for the largest in the <b style='mso-bidi-font-weight: |
|---|
| 1669 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1670 | minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b> table which |
|---|
| 1671 | may not be one of those moved to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1672 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1673 | mso-hansi-theme-font:minor-latin'>Atoms</span></b> table). You can hand sort |
|---|
| 1674 | them by selecting a row with the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1675 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1676 | mso-hansi-theme-font:minor-latin'>Alt</span></b> key (or <b style='mso-bidi-font-weight: |
|---|
| 1677 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1678 | minor-latin;mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> keys) down |
|---|
| 1679 | and then selecting a position in the table with the <b style='mso-bidi-font-weight: |
|---|
| 1680 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1681 | minor-latin;mso-hansi-theme-font:minor-latin'>Alt</span></b> key still down. On |
|---|
| 1682 | Linux machines the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1683 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1684 | mso-hansi-theme-font:minor-latin'>Alt</span></b> key may have been hijacked by |
|---|
| 1685 | the operating system; use <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1686 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1687 | mso-hansi-theme-font:minor-latin'>Shift/Ctrl</span></b> instead to move atoms. |
|---|
| 1688 | My list is now </p> |
|---|
| 1689 | |
|---|
| 1690 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1691 | id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt; |
|---|
| 1692 | height:295.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1693 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/> |
|---|
| 1694 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394 |
|---|
| 1695 | src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_12"><![endif]></span></p> |
|---|
| 1696 | |
|---|
| 1697 | <p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1698 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1699 | mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b |
|---|
| 1700 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1701 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 1702 | menu to make the drawing reflect the change in atom ordering.</p> |
|---|
| 1703 | |
|---|
| 1704 | <p class=MsoNormal>To proceed, one could select an atom and see its bonding |
|---|
| 1705 | pattern with its neighbors to identify it. Then pick its neighbors and identify |
|---|
| 1706 | them continuing on until all atoms are identified. In my case this would be:</p> |
|---|
| 1707 | |
|---|
| 1708 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1709 | mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1710 | "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1711 | </span></span></span><![endif]>Pick M50; it is bonded to 4 neighbors (one is in |
|---|
| 1712 | next cell) as a tetrahedron. Probably Si. Change its Type. The plot will change |
|---|
| 1713 | the green (as selected) ball to a gold colored one (the color assigned to Si). |
|---|
| 1714 | You may have to rock the structure slightly to make the change happen.</p> |
|---|
| 1715 | |
|---|
| 1716 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1717 | mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1718 | "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1719 | </span></span></span><![endif]>Pick its neighbors and change them to O atoms. A |
|---|
| 1720 | shift left mouse button on each will select them. The atoms will change from |
|---|
| 1721 | green to red.</p> |
|---|
| 1722 | |
|---|
| 1723 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1724 | mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1725 | "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1726 | </span></span></span><![endif]>Pick an O-atom neighbor; it will be a B-atom.</p> |
|---|
| 1727 | |
|---|
| 1728 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1729 | mso-list:l6 level1 lfo8'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1730 | "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1731 | </span></span></span><![endif]>And so on until each atom is identified. NB: the |
|---|
| 1732 | Na atom will be relatively isolated.</p> |
|---|
| 1733 | |
|---|
| 1734 | <p class=MsoNormal>When I finished my structure looked like</p> |
|---|
| 1735 | |
|---|
| 1736 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1737 | id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt; |
|---|
| 1738 | height:6in;visibility:visible;mso-wrap-style:square'> |
|---|
| 1739 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image025.png" o:title="" |
|---|
| 1740 | croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/> |
|---|
| 1741 | </v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576 |
|---|
| 1742 | src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p> |
|---|
| 1743 | |
|---|
| 1744 | <p class=MsoNormal>The original charge flipping solution is still visible and |
|---|
| 1745 | the atoms are now identified.</p> |
|---|
| 1746 | |
|---|
| 1747 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1748 | id="Picture_x0020_18" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt; |
|---|
| 1749 | height:290.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1750 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/> |
|---|
| 1751 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387 |
|---|
| 1752 | src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p> |
|---|
| 1753 | |
|---|
| 1754 | <p class=MsoNormal>Interestingly the atoms identified exactly matched with the |
|---|
| 1755 | magnitudes of the charge flip map peaks with Si & Na at the top and B at |
|---|
| 1756 | the bottom.</p> |
|---|
| 1757 | |
|---|
| 1758 | <p class=MsoNormal>Now one can safely remove the map peaks (do <b |
|---|
| 1759 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1760 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map |
|---|
| 1761 | peaks/Clear peaks</span></b> in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1762 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1763 | mso-hansi-theme-font:minor-latin'>Map peaks</span></b> tab) and clear the |
|---|
| 1764 | charge flip map (do <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1765 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1766 | mso-hansi-theme-font:minor-latin'>Clear</span></b></span><b style='mso-bidi-font-weight: |
|---|
| 1767 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1768 | minor-latin;mso-hansi-theme-font:minor-latin'> map</span></b> in the <b |
|---|
| 1769 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1770 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> |
|---|
| 1771 | tab). After dressing up the drawing by making the Na atom van der Waals spheres |
|---|
| 1772 | and the rest as balls and sticks I have a nice drawing of the structure |
|---|
| 1773 | (without the Li and H atoms though).</p> |
|---|
| 1774 | |
|---|
| 1775 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1776 | id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt; |
|---|
| 1777 | height:398.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1778 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image029.png" o:title="" |
|---|
| 1779 | croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/> |
|---|
| 1780 | </v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531 |
|---|
| 1781 | src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p> |
|---|
| 1782 | |
|---|
| 1783 | <p class=MsoNormal>Save the project file; the next step is to complete the |
|---|
| 1784 | structure by finding the Li and H atoms and then doing the <span class=SpellE>Rietveld</span> |
|---|
| 1785 | refinement on the completed structure.</p> |
|---|
| 1786 | |
|---|
| 1787 | <h2>Step 5 Complete the structure</h2> |
|---|
| 1788 | |
|---|
| 1789 | <p class=MsoNormal>To complete the structure you will need to perform a |
|---|
| 1790 | preliminary <span class=SpellE>Rietveld</span> refinement. This will make the |
|---|
| 1791 | atom positions more accurate and prepare a set of calculated structure factors |
|---|
| 1792 | needed to generate a difference Fourier map good enough to reveal the Li atom |
|---|
| 1793 | position and maybe the H-atom as well. There are a number of steps needed to |
|---|
| 1794 | set all the controls from the previous Pawley refinement to get a successful |
|---|
| 1795 | start for the <span class=SpellE>Rietveld</span> refinement.</p> |
|---|
| 1796 | |
|---|
| 1797 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1798 | mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1799 | "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1800 | </span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1801 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1802 | mso-hansi-theme-font:minor-latin'>Instrument Parameters</span></b> entry in the |
|---|
| 1803 | GSAS-II data tree and uncheck all <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1804 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1805 | mso-hansi-theme-font:minor-latin'>Refine</span></b> boxes. You dont want to |
|---|
| 1806 | start with these when the scale factor is unknown.</p> |
|---|
| 1807 | |
|---|
| 1808 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1809 | mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1810 | "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1811 | </span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1812 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1813 | mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> and check the <b |
|---|
| 1814 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1815 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram |
|---|
| 1816 | scale factor</span></b> box. This is the scale factor for the data set. You may |
|---|
| 1817 | want to change the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1818 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1819 | mso-hansi-theme-font:minor-latin'>Goniometer radius</span></b> to 1000. That |
|---|
| 1820 | will put the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1821 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1822 | minor-latin'>Sample X</span></b> displacement on a proper scale when you refine |
|---|
| 1823 | it later.</p> |
|---|
| 1824 | |
|---|
| 1825 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1826 | mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1827 | "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1828 | </span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1829 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1830 | mso-hansi-theme-font:minor-latin'>Phases/kryptonite General</span></b> tab and |
|---|
| 1831 | uncheck <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1832 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine unit |
|---|
| 1833 | cell</span></b> and <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1834 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1835 | mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The |
|---|
| 1836 | latter is most important; if you forget you will just get another Pawley |
|---|
| 1837 | refinement!</p> |
|---|
| 1838 | |
|---|
| 1839 | <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1840 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1841 | mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main |
|---|
| 1842 | GSAS-II data tree menu; all that was refined is scale and background. I got <span |
|---|
| 1843 | class=GramE>a</span> <span class=SpellE>Rwp</span> ~31%. The plot shows clear |
|---|
| 1844 | intensity differences; the atom positions obviously need refinement.</p> |
|---|
| 1845 | |
|---|
| 1846 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1847 | id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt; |
|---|
| 1848 | height:450pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1849 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/> |
|---|
| 1850 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 |
|---|
| 1851 | src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p> |
|---|
| 1852 | |
|---|
| 1853 | <p class=MsoNormal>Ive shifted & zoomed in to make the differences more |
|---|
| 1854 | obvious.</p> |
|---|
| 1855 | |
|---|
| 1856 | <p class=MsoNormal>Go to <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1857 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1858 | mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> and select the <b |
|---|
| 1859 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1860 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 1861 | tab. The double click the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1862 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1863 | mso-hansi-theme-font:minor-latin'>refine</span></b> column heading, a dialog |
|---|
| 1864 | box will appear, select the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1865 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1866 | mso-hansi-theme-font:minor-latin'>X-coordinates</span></b> box and press <b |
|---|
| 1867 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1868 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. |
|---|
| 1869 | The atoms table will show the refinement controls</p> |
|---|
| 1870 | |
|---|
| 1871 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1872 | id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt; |
|---|
| 1873 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1874 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/> |
|---|
| 1875 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 1876 | src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p> |
|---|
| 1877 | |
|---|
| 1878 | <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1879 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1880 | mso-hansi-theme-font:minor-latin'>Calculate/Refine </span></b>again; my <span |
|---|
| 1881 | class=SpellE>Rwp</span> is now ~15%. You can now safely refine lattice |
|---|
| 1882 | parameters (in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1883 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1884 | mso-hansi-theme-font:minor-latin'>General</span></b> tab for <b |
|---|
| 1885 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1886 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>) |
|---|
| 1887 | and the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1888 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Instrument |
|---|
| 1889 | parameters</span></b> <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1890 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1891 | mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight: |
|---|
| 1892 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1893 | minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b>, <b |
|---|
| 1894 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1895 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W</span></b>, |
|---|
| 1896 | <span class=GramE><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1897 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1898 | mso-hansi-theme-font:minor-latin'>X</span></b></span> & <b |
|---|
| 1899 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1900 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Y</span></b>. |
|---|
| 1901 | My refinement improved slightly to Rwp~14.5%. Lets see if a difference Fourier |
|---|
| 1902 | map will show anything.<br> |
|---|
| 1903 | Go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1904 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite |
|---|
| 1905 | General</span></b> <span class=GramE>tab ;</span> the <b style='mso-bidi-font-weight: |
|---|
| 1906 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1907 | minor-latin;mso-hansi-theme-font:minor-latin'>Fourier map controls</span></b> |
|---|
| 1908 | are midway down the window.</p> |
|---|
| 1909 | |
|---|
| 1910 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1911 | mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1912 | "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1913 | </span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight: |
|---|
| 1914 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1915 | minor-latin;mso-hansi-theme-font:minor-latin'>delt</span></b></span><b |
|---|
| 1916 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1917 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-F</span></b> |
|---|
| 1918 | for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1919 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map type</span></b>.</p> |
|---|
| 1920 | |
|---|
| 1921 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1922 | mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1923 | "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1924 | </span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1925 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1926 | mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for |
|---|
| 1927 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1928 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection |
|---|
| 1929 | set from</span></b> item (the only choice). The Fourier calculation will use |
|---|
| 1930 | the structure factors shown in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1931 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1932 | mso-hansi-theme-font:minor-latin'>Reflection list</span></b> item for this PWDR |
|---|
| 1933 | data set.</p> |
|---|
| 1934 | |
|---|
| 1935 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1936 | mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1937 | "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1938 | </span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1939 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1940 | mso-hansi-theme-font:minor-latin'>Compute/Fourier map</span></b> from the <b |
|---|
| 1941 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1942 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> |
|---|
| 1943 | tab window. The map will be computed via fast Fourier techniques and is very |
|---|
| 1944 | fast. A few lines summarizing the map is printed on the console, the structure |
|---|
| 1945 | plot may show a single green dot somewhere (it could be hidden beneath an |
|---|
| 1946 | atom!), this is the highest point in the map.</p> |
|---|
| 1947 | |
|---|
| 1948 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1949 | mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1950 | "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1951 | </span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1952 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1953 | mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab and adjust the <b |
|---|
| 1954 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 1955 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Contour |
|---|
| 1956 | level</span></b> slider until something appears on the map.</p> |
|---|
| 1957 | |
|---|
| 1958 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1959 | id="Picture_x0020_19" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:274.5pt; |
|---|
| 1960 | height:337.5pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1961 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/> |
|---|
| 1962 | </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450 |
|---|
| 1963 | src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 1964 | |
|---|
| 1965 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 1966 | id="Picture_x0020_20" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:349.5pt; |
|---|
| 1967 | height:299.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1968 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image037.png" o:title="" |
|---|
| 1969 | croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/> |
|---|
| 1970 | </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399 |
|---|
| 1971 | src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 1972 | |
|---|
| 1973 | <p class=MsoNormal>What <span class=GramE>is</span> drawn here are green dots |
|---|
| 1974 | whose size are proportional to the electron density. These are the Li atom |
|---|
| 1975 | positions. There are several ways within GSAS-II to add it to the atom list. |
|---|
| 1976 | One is to do <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1977 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1978 | minor-latin'>Compute/Search map</span></b> in the <b style='mso-bidi-font-weight: |
|---|
| 1979 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 1980 | minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> tab and then |
|---|
| 1981 | find them in the <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1982 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 1983 | minor-latin'>Map peaks</span></b> tab much the same way we did earlier in this |
|---|
| 1984 | exercise. Another is to get the atom position directly from the map, we will do |
|---|
| 1985 | that now.</p> |
|---|
| 1986 | |
|---|
| 1987 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1988 | mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1989 | "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1990 | </span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 1991 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 1992 | mso-hansi-theme-font:minor-latin'>Phases/kryptonite Atoms</span></b> tab.</p> |
|---|
| 1993 | |
|---|
| 1994 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 1995 | mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1996 | "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1997 | </span></span></span><![endif]>Using the mouse, position the multicolored cross |
|---|
| 1998 | directly in the center of one of the presumed Li atom peaks. Rotate the drawing |
|---|
| 1999 | around with the left mouse button and shift the cross with the right mouse |
|---|
| 2000 | button. You can zoom in using the roll wheel on the mouse (or else use the <b |
|---|
| 2001 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2002 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Camera |
|---|
| 2003 | distance</span></b> slider in the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2004 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2005 | mso-hansi-theme-font:minor-latin'>Draw Options</span></b> tab if your mouse |
|---|
| 2006 | lacks a wheel).</p> |
|---|
| 2007 | |
|---|
| 2008 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2009 | id="Picture_x0020_21" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:350.25pt; |
|---|
| 2010 | height:302.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2011 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image039.png" o:title="" |
|---|
| 2012 | cropbottom="13787f" cropleft="10923f" cropright="20900f"/> |
|---|
| 2013 | </v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403 |
|---|
| 2014 | src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p> |
|---|
| 2015 | |
|---|
| 2016 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 2017 | mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 2018 | "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 2019 | </span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2020 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2021 | mso-hansi-theme-font:minor-latin'>Edit/Insert view point</span></b>, a white |
|---|
| 2022 | ball will appear at the selected position and an H-atom (name = <b |
|---|
| 2023 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2024 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>) |
|---|
| 2025 | will be appended to the end of the atom list.</p> |
|---|
| 2026 | |
|---|
| 2027 | <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; |
|---|
| 2028 | mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 2029 | "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 2030 | </span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2031 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2032 | mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight: |
|---|
| 2033 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2034 | minor-latin;mso-hansi-theme-font:minor-latin'>Li</span></b>, it will be renamed |
|---|
| 2035 | and the ball color/size will change to that for Li.</p> |
|---|
| 2036 | |
|---|
| 2037 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2038 | id="Picture_x0020_22" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:348pt; |
|---|
| 2039 | height:297pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2040 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image041.png" o:title="" |
|---|
| 2041 | croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/> |
|---|
| 2042 | </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396 |
|---|
| 2043 | src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p> |
|---|
| 2044 | |
|---|
| 2045 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2046 | id="Picture_x0020_23" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt; |
|---|
| 2047 | height:225pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2048 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/> |
|---|
| 2049 | </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 |
|---|
| 2050 | src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p> |
|---|
| 2051 | |
|---|
| 2052 | <p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2053 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2054 | mso-hansi-theme-font:minor-latin'>refine</span></b> flag to <b |
|---|
| 2055 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2056 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b> |
|---|
| 2057 | for the Li atom and repeat <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2058 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2059 | mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main |
|---|
| 2060 | GSAS-II data tree window. My residual <span class=SpellE>Rwp</span> dropped to |
|---|
| 2061 | ~11.3%. Next set all <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2062 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2063 | mso-hansi-theme-font:minor-latin'>refine</span></b> flags to <b |
|---|
| 2064 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2065 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>XU</span></b> |
|---|
| 2066 | and repeat <b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 2067 | "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: |
|---|
| 2068 | minor-latin'>Calculate/Refine</span></b>. My residual is now <span |
|---|
| 2069 | class=SpellE>Rwp</span> ~10.8%. Maybe we can find the H-atom.</p> |
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| 2070 | |
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| 2071 | <p class=MsoNormal>From the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2072 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2073 | mso-hansi-theme-font:minor-latin'>General</span></b> tab, Do <b |
|---|
| 2074 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2075 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Fourier |
|---|
| 2076 | map</span></b> and adjust the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2077 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2078 | mso-hansi-theme-font:minor-latin'>Contour level</span></b> in the <b |
|---|
| 2079 | style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2080 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Draw options</span></b> |
|---|
| 2081 | tab.</p> |
|---|
| 2082 | |
|---|
| 2083 | <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
|---|
| 2084 | id="Picture_x0020_24" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:348pt; |
|---|
| 2085 | height:302.25pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 2086 | <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image045.png" o:title="" |
|---|
| 2087 | cropbottom="13413f" cropleft="10818f" cropright="21005f"/> |
|---|
| 2088 | </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403 |
|---|
| 2089 | src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p> |
|---|
| 2090 | |
|---|
| 2091 | <p class=MsoNormal>I moved the cross to a very interesting feature of the map |
|---|
| 2092 | and zoomed in a bit. This may be the H-atom, <b style='mso-bidi-font-weight: |
|---|
| 2093 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2094 | minor-latin;mso-hansi-theme-font:minor-latin'>Insert view point</span></b> from |
|---|
| 2095 | the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; |
|---|
| 2096 | mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b> |
|---|
| 2097 | tab and change the <b style='mso-bidi-font-weight:normal'><span |
|---|
| 2098 | style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; |
|---|
| 2099 | mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight: |
|---|
| 2100 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2101 | minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H |
|---|
| 2102 | already but this step changes the name from <b style='mso-bidi-font-weight: |
|---|
| 2103 | normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: |
|---|
| 2104 | minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the |
|---|
| 2105 | Calculate/Refine without varying any of the H-atom parameters; my final <span |
|---|
| 2106 | class=SpellE>Rwp</span> = 10.69% (you dont get much improvement for adding an |
|---|
| 2107 | H-atom to an oxide structure).</p> |
|---|
| 2108 | |
|---|
| 2109 | </div> |
|---|
| 2110 | |
|---|
| 2111 | </body> |
|---|
| 2112 | |
|---|
| 2113 | </html> |
|---|
