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Timestamp:
Jul 28, 2016 2:18:10 PM (5 years ago)
Author:
vondreele
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Tutorials/TOF Single Crystal Refinement
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  • Tutorials/TOF Single Crystal Refinement/TOF single crystal refinement in GSAS.htm

    r1865 r2390  
    2525  <o:Author>vondreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>11</o:Revision>
    28   <o:TotalTime>1030</o:TotalTime>
     27  <o:Revision>12</o:Revision>
     28  <o:TotalTime>1031</o:TotalTime>
    2929  <o:Created>2015-02-17T16:18:00Z</o:Created>
    30   <o:LastSaved>2015-05-22T18:02:00Z</o:LastSaved>
     30  <o:LastSaved>2016-07-28T18:57:00Z</o:LastSaved>
    3131  <o:Pages>1</o:Pages>
    32   <o:Words>2062</o:Words>
    33   <o:Characters>11757</o:Characters>
     32  <o:Words>2061</o:Words>
     33  <o:Characters>11753</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>97</o:Lines>
    3636  <o:Paragraphs>27</o:Paragraphs>
    37   <o:CharactersWithSpaces>13792</o:CharactersWithSpaces>
    38   <o:Version>15.00</o:Version>
     37  <o:CharactersWithSpaces>13787</o:CharactersWithSpaces>
     38  <o:Version>16.00</o:Version>
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    12151229
    12161230<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
    1217 structure of sapphire (really corundum, Al<sub>2</sub>O<sub>3</sub>) from
    1218 single crystal diffraction data collected at the SNS on the TOPAZ instrument at
    1219 room temperature. The data consists of a suite of exposures with the crystal in
    1220 31 different orientations all within a single data file. Note that menu entries
     1231structure of sapphire (really corundum, Al<sub>2</sub>O<sub>3</sub>) from single
     1232crystal diffraction data collected at the SNS on the TOPAZ instrument at room
     1233temperature. The data consists of a suite of exposures with the crystal in 31
     1234different orientations all within a single data file. Note that menu entries
    12211235and user input are shown in bold face below as <b style='mso-bidi-font-weight:
    12221236normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     
    12711285 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    1278 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image002.gif"
    1279 v:shapes="_x0000_i1050"><![endif]></span></p>
     1292src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image051.gif"
     1293v:shapes="Picture_x0020_1"><![endif]></span></p>
    12801294
    12811295<p class=MsoListParagraph><o:p>&nbsp;</o:p></p>
     
    13011315  o:title=""/>
    13021316</v:shape><![endif]--><![if !vml]><img width=650 height=500
    1303 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image004.gif"
     1317src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image052.gif"
    13041318v:shapes="Picture_x0020_29"><![endif]></span></p>
    13051319
     
    13111325<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13121326mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>4.7613</span></b>
    1313 for <span class=GramE>a and</span> <b style='mso-bidi-font-weight:normal'><span
     1327for <span class=GramE>a</span> and <b style='mso-bidi-font-weight:normal'><span
    13141328style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13151329mso-hansi-theme-font:minor-latin'>12.9846</span></b> for c; a new cell volume
     
    13341348  o:title=""/>
    13351349</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1336 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image006.gif"
     1350src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image053.gif"
    13371351v:shapes="Picture_x0020_31"><![endif]></span></p>
    13381352
     
    13531367  o:title=""/>
    13541368</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1355 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image008.gif"
     1369src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image054.gif"
    13561370v:shapes="Picture_x0020_32"><![endif]></span></p>
    13571371
     
    13591373style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span
    13601374style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Change
    1361 the <span class=GramE>Al(</span>z) to <b style='mso-bidi-font-weight:normal'><span
    1362 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1363 mso-hansi-theme-font:minor-latin'>0. 352</span></b>, the O(x) to <b
    1364 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1365 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>-0.306</span></b>
    1366 and the <span class=GramE>O(</span>z) to <b style='mso-bidi-font-weight:normal'><span
    1367 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1368 mso-hansi-theme-font:minor-latin'>Œ</span></b> (it will be changed to 0.2500).
    1369 Site symmetries and multiplicities will automatically change for these
    1370 positions.</p>
     1375the Al(z) to <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1376"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1377minor-latin'>0. 352</span></b>, the O(x) to <b style='mso-bidi-font-weight:
     1378normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1379minor-latin;mso-hansi-theme-font:minor-latin'>-0.306</span></b> and the O(z) to
     1380<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1381mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Œ</span></b>
     1382(it will be changed to 0.2500). Site symmetries and multiplicities will
     1383automatically change for these positions.</p>
    13711384
    13721385<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13761389  o:title=""/>
    13771390</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1378 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image010.gif"
     1391src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image055.gif"
    13791392v:shapes="Picture_x0020_34"><![endif]></span></p>
    13801393
     
    14081421will appear. Change the directory to the location of this exercise (<b
    14091422style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1410 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>exercises/TOF
    1411 Single Crystal Refinement</span></b> – yours might be different), select <span
     1423mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>TOF Single
     1424Crystal Refinement/data</span></b> – yours might be different), select <span
    14121425class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    14131426"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    14161429mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
    14171430A popup will show a bit of the file and ask if you want to read this file;
    1418 press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1419 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1420 mso-hansi-theme-font:minor-latin'>Yes</span></b></span>. Another popup will
    1421 appear with a suggested name for the data; this will be used for the GSAS-II
    1422 Data tree. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1423 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1424 minor-latin'>OK</span></b>. The console will show messages as each histogram is
    1425 read; when done a new popup will appear</p>
     1431press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1432mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>.
     1433Another popup will appear with a suggested name for the data; this will be used
     1434for the GSAS-II Data tree. Press <b style='mso-bidi-font-weight:normal'><span
     1435style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1436mso-hansi-theme-font:minor-latin'>OK</span></b>. The console will show messages
     1437as each histogram is read; when done a new popup will appear</p>
    14261438
    14271439<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14311443  o:title=""/>
    14321444</v:shape><![endif]--><![if !vml]><img width=320 height=310
    1433 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image012.gif"
     1445src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image056.gif"
    14341446v:shapes="Picture_x0020_35"><![endif]></span></p>
    14351447
     
    14511463  o:title=""/>
    14521464</v:shape><![endif]--><![if !vml]><img width=400 height=250
    1453 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image014.gif"
     1465src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image057.gif"
    14541466v:shapes="Picture_x0020_36"><![endif]></span></p>
    14551467
    1456 <p class=MsoNormal>The plot window shows a not very interesting 2D view of the
    1457 l=0 layer of reciprocal space for the last data set. If you select the 1<sup>st</sup>
     1468<p class=MsoNormal>The plot window shows a not very interesting 2D view of the l=0
     1469layer of reciprocal space for the last data set. If you select the 1<sup>st</sup>
    14581470HKLF entry (<b style='mso-bidi-font-weight:normal'><span style='font-family:
    14591471"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    14671479  o:title=""/>
    14681480</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1469 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image016.gif"
     1481src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image058.gif"
    14701482v:shapes="Picture_x0020_10"><![endif]></span></p>
    14711483
    14721484<p class=MsoNormal>Green circles are drawn representing the magnitude of 4
    14731485structure factors on the l=0 layer. The positions are strictly on a square
    1474 grid; you can “tab” through the layers on l with <span class=GramE>the <b
    1475 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1476 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>+/-</span></b></span>
    1477 keys. Find other commands in the “K” box in the tools part of the plot. If you
    1478 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1486grid; you can “tab” through the layers on l with the <b style='mso-bidi-font-weight:
     1487normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1488minor-latin;mso-hansi-theme-font:minor-latin'>+/-</span></b> keys. Find other
     1489commands in the “K” box in the tools part of the plot. If you select <b
     1490style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14791491mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Commands/Plot
    148014923D HKLs</span></b> from the data window you’ll see a 3D view of this reflection
     
    14871499
    14881500<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1489  id="Picture_x0020_11" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:363pt;
    1490  height:311.25pt;visibility:visible;mso-wrap-style:square'>
     1501 id="_x0000_i1042" type="#_x0000_t75" style='width:363pt;height:311.25pt;
     1502 visibility:visible;mso-wrap-style:square'>
    14911503 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image017.png"
    14921504  o:title="" croptop="11818f" cropbottom="16324f" cropleft="40001f"
    14931505  cropright="10518f"/>
    14941506</v:shape><![endif]--><![if !vml]><img width=484 height=415
    1495 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image018.jpg"
    1496 v:shapes="Picture_x0020_11"><![endif]></span></p>
     1507src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image059.jpg"
     1508v:shapes="_x0000_i1042"><![endif]></span></p>
    14971509
    14981510<p class=MsoNormal>Here the plot has the correct representation for reciprocal
    14991511space as sampled by this crystal orientation on TOPAZ. The <b style='mso-bidi-font-weight:
    15001512normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1501 minor-latin;mso-hansi-theme-font:minor-latin'>save as/key</span></b> commands
    1502 give you control on the appearance of the plot; the plot responds to
    1503 zoom/rotate commands from the mouse. Left mouse button to rotate, right mouse
    1504 button to translate, center wheel to rotate about view direction and the wheel
    1505 to zoom in or out. One cursor is the view point and the other is the 000
    1506 reciprocal space origin. </p>
     1513minor-latin;mso-hansi-theme-font:minor-latin'>save as/key</span></b> commands give
     1514you control on the appearance of the plot; the plot responds to zoom/rotate
     1515commands from the mouse. Left mouse button to rotate, right mouse button to
     1516translate, center wheel to rotate about view direction and the wheel to zoom in
     1517or out. One cursor is the view point and the other is the 000 reciprocal space
     1518origin. </p>
    15071519
    15081520<p class=MsoNormal>If you want to see the entire data set plotted together do <b
     
    15201532
    15211533<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1522  id="Picture_x0020_12" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:365.25pt;
    1523  height:310.5pt;visibility:visible;mso-wrap-style:square'>
     1534 id="_x0000_i1041" type="#_x0000_t75" style='width:365.25pt;height:310.5pt;
     1535 visibility:visible;mso-wrap-style:square'>
    15241536 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image019.png"
    15251537  o:title="" croptop="12098f" cropbottom="16193f" cropleft="40187f"
    15261538  cropright="10237f"/>
    15271539</v:shape><![endif]--><![if !vml]><img width=487 height=414
    1528 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image020.jpg"
    1529 v:shapes="Picture_x0020_12"><![endif]></span></p>
     1540src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image060.jpg"
     1541v:shapes="_x0000_i1041"><![endif]></span></p>
    15301542
    15311543<p class=MsoNormal>I’ve rotated the drawing around to show an obvious gap in
     
    15461558
    15471559<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1548  id="_x0000_i1040" type="#_x0000_t75" style='width:525pt;height:450pt;
    1549  visibility:visible;mso-wrap-style:square'>
     1560 id="Picture_x0020_11" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
     1561 height:450pt;visibility:visible;mso-wrap-style:square'>
    15501562 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image021.png"
    15511563  o:title=""/>
    15521564</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1553 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image022.gif"
    1554 v:shapes="_x0000_i1040"><![endif]></span></p>
     1565src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image061.gif"
     1566v:shapes="Picture_x0020_11"><![endif]></span></p>
    15551567
    15561568<p class=MsoNormal>Green rings are the observed magnitude, blue rings are the
     
    15661578
    15671579<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1568  id="_x0000_i1039" type="#_x0000_t75" style='width:369pt;height:310.5pt;
    1569  visibility:visible;mso-wrap-style:square'>
     1580 id="Picture_x0020_12" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:369pt;
     1581 height:310.5pt;visibility:visible;mso-wrap-style:square'>
    15701582 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image023.png"
    15711583  o:title="" croptop="9828f" cropbottom="18427f" cropleft="38257f" cropright="12033f"/>
    15721584</v:shape><![endif]--><![if !vml]><img width=492 height=414
    1573 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image024.jpg"
    1574 v:shapes="_x0000_i1039"><![endif]></span></p>
     1585src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image062.jpg"
     1586v:shapes="Picture_x0020_12"><![endif]></span></p>
    15751587
    15761588<p class=MsoNormal>The size of the squares is proportional to the magnitude of <span
     
    15981610  o:title=""/>
    15991611</v:shape><![endif]--><![if !vml]><img width=400 height=404
    1600 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image026.gif"
     1612src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image063.gif"
    16011613v:shapes="Picture_x0020_16"><![endif]></span></p>
    16021614
     
    16301642from the next popup; this will copy the extinction model to all HKLF data sets.</p>
    16311643
    1632 <p class=MsoNormal>Because all of these extinction models are needed for one crystal,
    1633 it makes sense to tie them together into a single parameter. Select <b
     1644<p class=MsoNormal>Because all of these extinction models are needed for one
     1645crystal, it makes sense to tie them together into a single parameter. Select <b
    16341646style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16351647mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
     
    16431655
    16441656<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1645  id="Picture_x0020_17" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
    1646  height:300pt;visibility:visible;mso-wrap-style:square'>
     1657 id="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;height:300pt;
     1658 visibility:visible;mso-wrap-style:square'>
    16471659 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image027.png"
    16481660  o:title=""/>
    16491661</v:shape><![endif]--><![if !vml]><img width=625 height=400
    1650 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image028.gif"
    1651 v:shapes="Picture_x0020_17"><![endif]></span></p>
    1652 
    1653 <p class=MsoNormal>Select the line beginning with ‘<b style='mso-bidi-font-weight:
    1654 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1655 minor-latin;mso-hansi-theme-font:minor-latin'>0:0<span class=GramE>:Eg<span
    1656 style='font-family:"Times New Roman",serif;font-weight:normal'>’</span></span></span></b>
     1662src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image064.gif"
     1663v:shapes="_x0000_i1037"><![endif]></span></p>
     1664
     1665<p class=MsoNormal>Select the line beginning with ‘<span class=GramE><b
     1666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1667mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:0:Eg</span></b></span>’
    16571668(the Secondary type I parameter you just set to vary) and press <b
    16581669style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    16611672
    16621673<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1663  id="Picture_x0020_18" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:468.75pt;
    1664  height:300pt;visibility:visible;mso-wrap-style:square'>
     1674 id="_x0000_i1036" type="#_x0000_t75" style='width:468.75pt;height:300pt;
     1675 visibility:visible;mso-wrap-style:square'>
    16651676 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image029.png"
    16661677  o:title=""/>
    16671678</v:shape><![endif]--><![if !vml]><img width=625 height=400
    1668 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image030.gif"
    1669 v:shapes="Picture_x0020_18"><![endif]></span></p>
    1670 
    1671 <p class=MsoNormal>Pick either <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'>0<span class=GramE>:all:Eg</span></span></b>
     1679src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image065.gif"
     1680v:shapes="_x0000_i1036"><![endif]></span></p>
     1681
     1682<p class=MsoNormal>Pick either <span class=GramE><b style='mso-bidi-font-weight:
     1683normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1684minor-latin;mso-hansi-theme-font:minor-latin'>0:all</span></b></span><b
     1685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1686mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>:Eg</span></b>
    16741687or <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16751688mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:all=<span
     
    16861699  o:title=""/>
    16871700</v:shape><![endif]--><![if !vml]><img width=642 height=246
    1688 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image032.gif"
     1701src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image066.gif"
    16891702v:shapes="Picture_x0020_20"><![endif]></span></p>
    16901703
    16911704<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
    16921705style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1693 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main
    1694 GSAS-II data tree menu. You may have to repeat this twice to get convergence (<span
     1706mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> from the main GSAS-II
     1707data tree menu. You may have to repeat this twice to get convergence (<span
    16951708class=SpellE>Rw</span> ~14%); note the console output – value of Delta
    16961709indicates closeness to convergence. Select one of the HKLF data sets and view
     
    16981711
    16991712<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1700  id="_x0000_i1034" type="#_x0000_t75" style='width:362.25pt;height:311.25pt;
    1701  visibility:visible;mso-wrap-style:square'>
     1713 id="Picture_x0020_17" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:362.25pt;
     1714 height:311.25pt;visibility:visible;mso-wrap-style:square'>
    17021715 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image033.png"
    17031716  o:title="" croptop="15476f" cropbottom="12688f" cropleft="40744f"
    17041717  cropright="9798f"/>
    17051718</v:shape><![endif]--><![if !vml]><img width=483 height=415
    1706 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image034.jpg"
    1707 v:shapes="_x0000_i1034"><![endif]></span></p>
    1708 
    1709 <p class=MsoNormal>The <span class=SpellE>wDF</span> is positive close to 0<span
    1710 class=GramE>,0,0</span> then negative for an inner shell around the positive
    1711 core and finally positive for the outer shell. This is a thermal
    1712 parameter/extinction effect. So both have to be now refined. However, as a
    1713 matter of course we may expect that the extinction corrections are less
    1714 accurate when <span class=SpellE><span class=GramE>Fo</span></span>&lt;&lt; Fc.
    1715 In addition some reflections were poorly measured. We want to reject
    1716 reflections where <span class=SpellE>Fo</span>/Fc &lt; 0.5 and Fo2/<span
    1717 class=GramE>s(</span>Fo2) &lt; 3. These can be applied on the <b
    1718 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1719 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Controls</span></b>
    1720 page. After setting these my Controls were</p>
     1719src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image067.jpg"
     1720v:shapes="Picture_x0020_17"><![endif]></span></p>
     1721
     1722<p class=MsoNormal>The <span class=SpellE>wDF</span> is positive close to 0,0,0
     1723then negative for an inner shell around the positive core and finally positive
     1724for the outer shell. This is a thermal parameter/extinction effect. So both
     1725have to be now refined. However, as a matter of course we may expect that the
     1726extinction corrections are less accurate when <span class=SpellE>Fo</span>&lt;&lt;
     1727Fc. In addition some reflections were poorly measured. We want to reject
     1728reflections where <span class=SpellE>Fo</span>/Fc &lt; 0.5 and Fo2/s(Fo2) &lt;
     17293. These can be applied on the <b style='mso-bidi-font-weight:normal'><span
     1730style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1731mso-hansi-theme-font:minor-latin'>Controls</span></b> page. After setting these
     1732my Controls were</p>
    17211733
    17221734<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1723  id="_x0000_i1033" type="#_x0000_t75" style='width:366pt;height:212.25pt;
    1724  visibility:visible;mso-wrap-style:square'>
     1735 id="Picture_x0020_18" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:366pt;
     1736 height:212.25pt;visibility:visible;mso-wrap-style:square'>
    17251737 <v:imagedata src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image035.png"
    17261738  o:title=""/>
    17271739</v:shape><![endif]--><![if !vml]><img width=488 height=283
    1728 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image036.gif"
    1729 v:shapes="_x0000_i1033"><![endif]></span></p>
     1740src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image068.gif"
     1741v:shapes="Picture_x0020_18"><![endif]></span></p>
    17301742
    17311743<p class=MsoNormal>Finally we can add the atom parameters for sapphire. Select
     
    17411753  o:title=""/>
    17421754</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1743 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image010.gif"
     1755src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image055.gif"
    17441756v:shapes="Picture_x0020_21"><![endif]></span></p>
    17451757
     
    17551767  o:title=""/>
    17561768</v:shape><![endif]--><![if !vml]><img width=346 height=336
    1757 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image038.gif"
     1769src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image069.gif"
    17581770v:shapes="Picture_x0020_22"><![endif]></span></p>
    17591771
     
    17731785  o:title=""/>
    17741786</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1775 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image040.gif"
     1787src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image070.gif"
    17761788v:shapes="Picture_x0020_23"><![endif]></span></p>
    17771789
     
    17991811  cropright="9847f"/>
    18001812</v:shape><![endif]--><![if !vml]><img width=484 height=417
    1801 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image042.jpg"
     1813src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image071.jpg"
    18021814v:shapes="Picture_x0020_24"><![endif]></span></p>
    18031815
     
    18151827<p class=MsoNormal>Phase:<span style='mso-spacerun:yes'>  </span><span
    18161828class=GramE>sapphire<span style='mso-spacerun:yes'>  </span>in</span>
    1817 histogram:<span style='mso-spacerun:yes'>  </span>HKLF
    1818 sapphire_sphere.hkl_22<span
    1819 style='mso-spacerun:yes'>                                         </span><o:p></o:p></p>
    1820 
    1821 <p class=MsoNormal>------------------------------------------------------------------------------------------------------<o:p></o:p></p>
     1829histogram:<span style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_22<span
     1830style='mso-spacerun:yes'>                                         </span></p>
     1831
     1832<p class=MsoNormal>------------------------------------------------------------------------------------------------------</p>
    18221833
    18231834<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
    18241835RF^2 = 4.64%, 8.41% on 134 reflections (3 user rejected, 9 <span class=SpellE>sp.gp.extinct</span>)<span
    1825 style='mso-spacerun:yes'>       </span><o:p></o:p></p>
     1836style='mso-spacerun:yes'>       </span></p>
    18261837
    18271838<p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
    18281839factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><span
    18291840style='mso-spacerun:yes'>                                                               
    1830 </span><o:p></o:p></p>
     1841</span></p>
    18311842
    18321843<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
    18331844class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>66.8623,
    18341845sig<span style='mso-spacerun:yes'>     </span>0.8144<span
    1835 style='mso-spacerun:yes'>        </span><span
    1836 style='mso-spacerun:yes'>                                                    </span><o:p></o:p></p>
     1846style='mso-spacerun:yes'>                                                           
     1847</span></p>
    18371848
    18381849<p class=MsoNormal><span
    1839 style='mso-spacerun:yes'>                                                                                                     
    1840 </span><o:p></o:p></p>
     1850style='mso-spacerun:yes'>                                    </span><span
     1851style='mso-spacerun:yes'>                                                                  </span></p>
    18411852
    18421853<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Single crystal
     
    18441855style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
    18451856style='mso-spacerun:yes'>  </span>Secondary Type I<span
    1846 style='mso-spacerun:yes'>                            </span><span
    1847 style='mso-spacerun:yes'>  </span><o:p></o:p></p>
     1857style='mso-spacerun:yes'>                              </span></p>
     1858
     1859<p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
     1860class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.58e-04
     1861sig:<span style='mso-spacerun:yes'>     </span>1.28e-05<span
     1862style='mso-spacerun:yes'>                                             </span><span
     1863style='mso-spacerun:yes'>                </span></p>
     1864
     1865<p class=MsoNormal><span
     1866style='mso-spacerun:yes'>                                                                                                     
     1867</span></p>
     1868
     1869<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Phase:<span
     1870style='mso-spacerun:yes'>  </span><span class=GramE>sapphire<span
     1871style='mso-spacerun:yes'>  </span>in</span> histogram:<span
     1872style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_23<span
     1873style='mso-spacerun:yes'>                                         </span></p>
     1874
     1875<p class=MsoNormal>------------------------------------------------------------------------------------------------------</p>
     1876
     1877<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
     1878RF^2 = 21.69%, 38.49% on 148 reflections (5 user rejected, 6 <span
     1879class=SpellE>sp.gp.extinct</span>)<span style='mso-spacerun:yes'>     </span></p>
     1880
     1881<p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
     1882factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><span
     1883style='mso-spacerun:yes'>                                             </span><span
     1884style='mso-spacerun:yes'>                   </span></p>
     1885
     1886<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
     1887class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>43.2084,
     1888sig<span style='mso-spacerun:yes'>     </span>0.6507<span
     1889style='mso-spacerun:yes'>                                                           
     1890</span></p>
     1891
     1892<p class=MsoNormal><span
     1893style='mso-spacerun:yes'>                                                                                                     
     1894</span></p>
     1895
     1896<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Single crystal
     1897extinction: Type:<span style='mso-spacerun:yes'>  </span><span class=GramE>Lorentzian<span
     1898style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
     1899style='mso-spacerun:yes'>  </span>Secondary Type I<span
     1900style='mso-spacerun:yes'>                              </span></p>
    18481901
    18491902<p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
     
    18511904sig:<span style='mso-spacerun:yes'>     </span>1.28e-05<span
    18521905style='mso-spacerun:yes'>                                                            
    1853 </span><o:p></o:p></p>
     1906</span></p>
    18541907
    18551908<p class=MsoNormal><span
    1856 style='mso-spacerun:yes'>                                                                                                     
    1857 </span><o:p></o:p></p>
     1909style='mso-spacerun:yes'>                                                                               
     1910</span><span style='mso-spacerun:yes'>                      </span></p>
    18581911
    18591912<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Phase:<span
    18601913style='mso-spacerun:yes'>  </span><span class=GramE>sapphire<span
    18611914style='mso-spacerun:yes'>  </span>in</span> histogram:<span
    1862 style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_23<span
    1863 style='mso-spacerun:yes'>                                         </span><o:p></o:p></p>
    1864 
    1865 <p class=MsoNormal>------------------------------------------------------------------------------------------------------<o:p></o:p></p>
     1915style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_24<span
     1916style='mso-spacerun:yes'>                                         </span></p>
     1917
     1918<p class=MsoNormal>------------------------------------------------------------------------------------------------------</p>
    18661919
    18671920<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
    1868 RF^2 = 21.69%, 38.49% on 148 reflections (5 user rejected, 6 <span
    1869 class=SpellE>sp.gp.extinct</span>)<span style='mso-spacerun:yes'>     </span><o:p></o:p></p>
     1921RF^2 = 3.86%, 6.70% on 160 reflections (11 user rejected, 1 <span class=SpellE>sp.gp.extinct</span>)<span
     1922style='mso-spacerun:yes'>      </span></p>
    18701923
    18711924<p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
    18721925factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><span
    18731926style='mso-spacerun:yes'>                                                               
    1874 </span><o:p></o:p></p>
     1927</span></p>
    18751928
    18761929<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
    1877 class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>43.2084,
    1878 sig<span style='mso-spacerun:yes'>     </span>0.6507<span
    1879 style='mso-spacerun:yes'>                                                           
    1880 </span><o:p></o:p></p>
     1930class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>66.6296,
     1931sig<span style='mso-spacerun:yes'>     </span>0.7816<span
     1932style='mso-spacerun:yes'>                                   </span><span
     1933style='mso-spacerun:yes'>                         </span></p>
    18811934
    18821935<p class=MsoNormal><span
    1883 style='mso-spacerun:yes'>                                            </span><span
    1884 style='mso-spacerun:yes'>                                                          </span><o:p></o:p></p>
     1936style='mso-spacerun:yes'>                                                                                                     
     1937</span></p>
    18851938
    18861939<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Single crystal
     
    18881941style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
    18891942style='mso-spacerun:yes'>  </span>Secondary Type I<span
    1890 style='mso-spacerun:yes'>                              </span><o:p></o:p></p>
     1943style='mso-spacerun:yes'>                              </span></p>
    18911944
    18921945<p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
    1893 class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.58e-04
    1894 sig:<span style='mso-spacerun:yes'>     </span>1.28e-05<span
    1895 style='mso-spacerun:yes'>                                                    
    1896 </span><span style='mso-spacerun:yes'>        </span><o:p></o:p></p>
     1946class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.58e-04 sig:<span
     1947style='mso-spacerun:yes'>     </span>1.28e-05<span
     1948style='mso-spacerun:yes'>                                                            
     1949</span></p>
    18971950
    18981951<p class=MsoNormal><span
    18991952style='mso-spacerun:yes'>                                                                                                     
    1900 </span><o:p></o:p></p>
    1901 
    1902 <p class=MsoNormal><span style='mso-spacerun:yes'> </span>Phase:<span
    1903 style='mso-spacerun:yes'>  </span><span class=GramE>sapphire<span
    1904 style='mso-spacerun:yes'>  </span>in</span> histogram:<span
    1905 style='mso-spacerun:yes'>  </span>HKLF sapphire_sphere.hkl_24<span
    1906 style='mso-spacerun:yes'>                                         </span><o:p></o:p></p>
    1907 
    1908 <p class=MsoNormal>------------------------------------------------------------------------------------------------------<o:p></o:p></p>
    1909 
    1910 <p class=MsoNormal><span style='mso-spacerun:yes'> </span>Final refinement RF,
    1911 RF^2 = 3.86%, 6.70% on 160 reflections (11 user rejected, 1 <span class=SpellE>sp.gp.extinct</span>)<span
    1912 style='mso-spacerun:yes'>      </span><o:p></o:p></p>
    1913 
    1914 <p class=MsoNormal><span style='mso-spacerun:yes'> </span>HKLF histogram weight
    1915 factor <span class=GramE>=<span style='mso-spacerun:yes'>  </span>1.000</span><span
    1916 style='mso-spacerun:yes'>                                                    
    1917 </span><span style='mso-spacerun:yes'>           </span><o:p></o:p></p>
    1918 
    1919 <p class=MsoNormal><span style='mso-spacerun:yes'> </span>Scale <span
    1920 class=GramE>factor :</span><span style='mso-spacerun:yes'>    </span>66.6296,
    1921 sig<span style='mso-spacerun:yes'>     </span>0.7816<span
    1922 style='mso-spacerun:yes'>                                                           
    1923 </span><o:p></o:p></p>
    1924 
    1925 <p class=MsoNormal><span
    1926 style='mso-spacerun:yes'>                                                                                                     
    1927 </span><o:p></o:p></p>
    1928 
    1929 <p class=MsoNormal><span style='mso-spacerun:yes'> </span>Single crystal
    1930 extinction: Type:<span style='mso-spacerun:yes'>  </span><span class=GramE>Lorentzian<span
    1931 style='mso-spacerun:yes'>  </span><span class=SpellE>Approx</span></span>:<span
    1932 style='mso-spacerun:yes'>  </span>Secondary Type I<span
    1933 style='mso-spacerun:yes'>                              </span><o:p></o:p></p>
    1934 
    1935 <p class=MsoNormal><span style='mso-spacerun:yes'>       </span><span
    1936 class=SpellE>Eg</span>:<span style='mso-spacerun:yes'>     </span>5.58e-04
    1937 sig:<span style='mso-spacerun:yes'>     </span>1.28e-05<span
    1938 style='mso-spacerun:yes'>                                                            
    1939 </span><o:p></o:p></p>
    1940 
    1941 <p class=MsoNormal><span
    1942 style='mso-spacerun:yes'>                                                                                       
    1943 </span><span style='mso-spacerun:yes'>              </span></p>
     1953</span></p>
    19441954
    19451955<p class=MsoNormal>There is obviously something wrong with #23 (high residual
     
    19561966  o:title="" croptop="9290f" cropbottom="18441f" cropleft="38576f" cropright="11843f"/>
    19571967</v:shape><![endif]--><![if !vml]><img width=487 height=420
    1958 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image044.jpg"
     1968src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image072.jpg"
    19591969v:shapes="Picture_x0020_25"><![endif]></span></p>
    19601970
    1961 <p class=MsoNormal>By zooming in and rotating the plot around a bit, you can identify
    1962 the reflection with the cursor. It seems to be the <b style='mso-bidi-font-weight:
    1963 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1964 minor-latin;mso-hansi-theme-font:minor-latin'>541</span></b> reflection; select
    1965 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1966 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
    1967 List</span></b> and look for it (unfortunately the reflections are produced in
    1968 a somewhat random order by the TOPAZ data acquisition system). It is very near
    1969 the bottom of the list (#<b style='mso-bidi-font-weight:normal'><span
    1970 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1971 mso-hansi-theme-font:minor-latin'>153</span></b>).</p>
     1971<p class=MsoNormal>By zooming in and rotating the plot around a bit, you can
     1972identify the reflection with the cursor. It seems to be the <b
     1973style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1974mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>541</span></b>
     1975reflection; select the <b style='mso-bidi-font-weight:normal'><span
     1976style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1977mso-hansi-theme-font:minor-latin'>Reflection List</span></b> and look for it
     1978(unfortunately the reflections are produced in a somewhat random order by the
     1979TOPAZ data acquisition system). It is very near the bottom of the list (#<b
     1980style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1981mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>153</span></b>).</p>
    19721982
    19731983<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19771987  o:title=""/>
    19781988</v:shape><![endif]--><![if !vml]><img width=780 height=326
    1979 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image046.gif"
     1989src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image073.gif"
    19801990v:shapes="Picture_x0020_26"><![endif]></span></p>
    19811991
    19821992<p class=MsoNormal>The <span class=SpellE>Fcsq</span> (F<sub>c</sub><sup>2</sup>)
    19831993is very much larger than <span class=SpellE>Fosq</span> (F<sub>o</sub><sup>2</sup>)
    1984 so that |&#916;F<sup>2</sup>|/<span class=GramE>&#963;(</span>F<sub>o</sub><sup>2</sup>)
    1985 &gt; 80! It was obviously poorly measured (e.g. on the edge of the detector,
    1986 etc.). We’d like to eliminate it, but perhaps we might be better setting a
    1987 lower cutoff on |&#916;F<sup>2</sup>|/<span class=GramE>&#963;(</span>F<sub>o</sub><sup>2</sup>)
    1988 to eliminate other similar problem reflections. Go to the <b style='mso-bidi-font-weight:
    1989 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1990 minor-latin;mso-hansi-theme-font:minor-latin'>Controls</span></b> entry in the
    1991 GSAS-II data tree</p>
     1994so that |&#916;F<sup>2</sup>|/&#963;(F<sub>o</sub><sup>2</sup>) &gt; 80! It was
     1995obviously poorly measured (e.g. on the edge of the detector, etc.). We’d like
     1996to eliminate it, but perhaps we might be better setting a lower cutoff on
     1997|&#916;F<sup>2</sup>|/&#963;(F<sub>o</sub><sup>2</sup>) to eliminate other
     1998similar problem reflections. Go to the <b style='mso-bidi-font-weight:normal'><span
     1999style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2000mso-hansi-theme-font:minor-latin'>Controls</span></b> entry in the GSAS-II data
     2001tree</p>
    19922002
    19932003<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19972007  o:title=""/>
    19982008</v:shape><![endif]--><![if !vml]><img width=522 height=301
    1999 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image048.gif"
     2009src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image074.gif"
    20002010v:shapes="Picture_x0020_27"><![endif]></span></p>
    20012011
     
    20152025  o:title="" croptop="8876f" cropbottom="19515f" cropleft="39851f" cropright="10631f"/>
    20162026</v:shape><![endif]--><![if !vml]><img width=484 height=413
    2017 src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image050.jpg"
     2027src="TOF%20single%20crystal%20refinement%20in%20GSAS_files/image075.jpg"
    20182028v:shapes="Picture_x0020_28"><![endif]></span></p>
    20192029
     
    20302040style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20312041mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
    2032 tab; then double click <span class=GramE>the <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'>I</span></b></span><b
    2035 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2036 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>/A</span></b>
    2037 column heading. A popup will appear; select <b style='mso-bidi-font-weight:
    2038 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2039 minor-latin;mso-hansi-theme-font:minor-latin'>Anisotropic</span></b> and press <b
    2040 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2041 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    2042 The atom <span class=SpellE>Uijs</span> will appear and <span class=SpellE>Uiso</span>
    2043 will be greyed out. Then do <b style='mso-bidi-font-weight:normal'><span
     2042tab; then double click the <b style='mso-bidi-font-weight:normal'><span
     2043style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2044mso-hansi-theme-font:minor-latin'>I/A</span></b> column heading. A popup will
     2045appear; select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2046"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2047minor-latin'>Anisotropic</span></b> and press <b style='mso-bidi-font-weight:
     2048normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2049minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. The atom <span
     2050class=SpellE>Uijs</span> will appear and <span class=SpellE>Uiso</span> will be
     2051greyed out. Then do <b style='mso-bidi-font-weight:normal'><span
    20442052style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20452053mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> again. My final
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