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Timestamp:
Aug 8, 2017 3:33:01 PM (6 years ago)
Author:
vondreele
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update to 2 frame version

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  • Tutorials/CWNeutron/Neutron CW Powder Data.htm

    r2388 r2969  
    2222 <o:DocumentProperties>
    2323  <o:Author>Von Dreele</o:Author>
    24   <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>16</o:Revision>
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     24  <o:LastAuthor>vondreele</o:LastAuthor>
     25  <o:Revision>19</o:Revision>
     26  <o:TotalTime>833</o:TotalTime>
    2727  <o:Created>2012-05-06T20:38:00Z</o:Created>
    28   <o:LastSaved>2016-07-28T18:40:00Z</o:LastSaved>
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     29  <o:Pages>15</o:Pages>
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    3232  <o:Company>Argonne National Laboratory</o:Company>
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    13121270
    13131271<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
    1314 iron/aluminum garnet using constant wavelength neutron data. The structure is cubic
    1315 with four different atomic sites two of which are occupied by both iron and
    1316 aluminum. The data was taken on the D1a powder diffractometer at the ILL,
     1272iron/aluminum garnet using constant wavelength neutron data. The structure is
     1273cubic with four different atomic sites two of which are occupied by both iron
     1274and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
    13171275Grenoble, France using 1.909Å wavelength neutrons.</p>
    13181276
    … …  
    13211279<h2>Step 1: read in the data file</h2>
    13221280
    1323 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
     1281<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    13241282style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    13251283style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    13261284the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1327 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1328 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b>
    1329 menu item to read the data file into GSAS-II. This read option is set to read
    1330 any of the powder data formats (except neutron TOF time map files) defined for
    1331 GSAS (angles in <span class=SpellE>centidegrees</span>). Other submenu items
    1332 will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1333 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1334 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1335 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
    1336 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1337 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1338 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    1339 in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1285mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1286minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
     1287data file into GSAS-II. This read option is set to read any of the powder data
     1288formats (except neutron TOF time map files) defined for GSAS (angles in <span
     1289class=SpellE>centidegrees</span>). Other submenu items will read the <span
     1290class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1291"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1292minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
     1293the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1294style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1295mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1296format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    13401297style='mso-spacerun:yes'>  </span>Change the file directory to <span
    13411298class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    13421299"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1343 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b
     1300minor-latin;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b
    13441301style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1345 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1346 Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    1347 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1348 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1302mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1303minor-latin'>/data</span></b><span style='font-family:"Calibri",sans-serif;
     1304mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    13491305minor-latin'> to find the file; you will need to change the file type to <b
    1350 style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
    1351 to find the desired file.</span></p>
    1352 
    1353 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
     1306style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1307file.</span></p>
     1308
     1309<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    13541310style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    13551311style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    13561312the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    13571313style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1358 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1359 minor-latin'>garnet.raw</span></b></span><span style='font-family:"Calibri",sans-serif;
    1360 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1361 Calibri;mso-bidi-theme-font:minor-latin'> data</span> file in the first dialog
    1362 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1363 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1364 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1365 Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    1366 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1367 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1368 minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
    1369 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1370 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1371 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    1372 
    1373 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
     1314mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet.raw</span></b></span><span
     1315style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1316mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> data</span>
     1317file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
     1318style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1319mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
     1320There will be a Dialog box asking <b style='mso-bidi-font-weight:normal'><span
     1321style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1322mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
     1323file you want?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
     1324style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1325mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1326button to proceed.</p>
     1327
     1328<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    13741329style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    13751330style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    13761331the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1377 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1378 Calibri;mso-bidi-theme-font:minor-latin'>inst_d1a.prm</span></b> instrument
    1379 parameter file in the second dialog and press <b style='mso-bidi-font-weight:
     1332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1333minor-latin'>inst_d1a.prm</span></b> instrument parameter file in the second
     1334dialog and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1335"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1336minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
     1337
     1338<p class=MsoNormal>At this point the left side of <b style='mso-bidi-font-weight:
    13801339normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1381 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1382 mso-bidi-theme-font:minor-latin'>Open</span></b>.</p>
    1383 
    1384 <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
    1385 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1386 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1387 minor-latin'>GSAS-II data tree</span></b> window will have several entries and
    1388 the plot window will show the powder pattern</p>
     1340minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1341Data Window</span></b> (the <b style='mso-bidi-font-weight:normal'><span
     1342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1343mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1344tree</span></b>) will have several entries and the plot window will show the
     1345powder pattern</p>
    13891346
    13901347<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
    … …  
    14081365 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    1411  style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
     1367</v:shapetype><v:shape id="Picture_x0020_22" o:spid="_x0000_i1045" type="#_x0000_t75"
     1368 style='width:456pt;height:390.75pt;visibility:visible;mso-wrap-style:square'>
    14121369 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image001.png" o:title=""/>
    1413 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1414 src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1370</v:shape><![endif]--><![if !vml]><img width=608 height=521
     1371src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    14151372
    14161373<h2>Step 2: Create the phase</h2>
    14171374
    1418 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    1419 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    1420 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    1421 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1422 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1423 Calibri;mso-bidi-theme-font:minor-latin'>Data/Add phase</span></b> menu item to
    1424 begin creation of the new phase for this garnet; enter a phase name in the
    1425 dialog box, we assume ‘<b style='mso-bidi-font-weight:normal'><span
    1426 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1427 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1428 minor-latin'>garnet</span></b>’.</p>
    1429 
    1430 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    1431 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    1432 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>At
    1433 the bottom of the <b style='mso-bidi-font-weight:normal'><span
    1434 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1435 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1436 minor-latin'>GSAS-II tree</span></b> find <b style='mso-bidi-font-weight:normal'><span
    1437 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1438 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1439 minor-latin'>Phases</span></b> &amp; click the ’<b style='mso-bidi-font-weight:
     1375<p class=MsoNormal>Use the <b style='mso-bidi-font-weight:normal'><span
     1376style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1377mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data/Add
     1378phase</span></b> menu item to begin creation of the new phase for this garnet;
     1379enter a phase name in the dialog box, we assume ‘<b style='mso-bidi-font-weight:
    14401380normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1441 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1442 mso-bidi-theme-font:minor-latin'>+</span></b>’ box to expand it. Then click on <b
     1381minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>garnet</span></b>’.
     1382The default phase information will immediately be displayed.</p>
     1383
     1384<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1385 id="Picture_x0020_2" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:443.25pt;
     1386 height:284.25pt;visibility:visible;mso-wrap-style:square'>
     1387 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image023.png" o:title=""/>
     1388</v:shape><![endif]--><![if !vml]><img width=591 height=379
     1389src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1390
     1391<p class=MsoNormal>The<b style='mso-bidi-font-weight:normal'><span
     1392style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1393mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> General</span></b>
     1394tab is visible; scroll bars can be used or you can resize the window to see the
     1395rest of the data. The <b style='mso-bidi-font-weight:normal'><span
     1396style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1397mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase type</span></b>
     1398is correctly set to “<b style='mso-bidi-font-weight:normal'><span
     1399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1400mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”;
     1401other options can be used for other structural problems (e.g. magnetic or
     1402faulted). Press the space group box (shows “P 1”), and enter the space group ‘<b
    14431403style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1444 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1445 Calibri;mso-bidi-theme-font:minor-latin'>garnet</span></b> to select it; the <b
    1446 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1447 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1448 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet</span></b>
    1449 window will appear and the <b style='mso-bidi-font-weight:normal'><span
    1450 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1451 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1452 minor-latin;mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
    1453  o:spid="_x0000_i1045" type="#_x0000_t75" style='width:640.5pt;height:375pt;
    1454  visibility:visible;mso-wrap-style:square'>
    1455  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image002.png" o:title=""/>
    1456 </v:shape><![endif]--><![if !vml]><img width=854 height=500
    1457 src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_23"><![endif]></span></b></p>
    1458 
    1459 <p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'><span
    1460 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1461 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1462 minor-latin'>General</span></b> tab is visible.</p>
    1463 
    1464 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    1465 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    1466 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
    1467 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1468 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1469 Calibri;mso-bidi-theme-font:minor-latin'>Phase type</span></b> is correctly set
    1470 to “<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1471 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1472 Calibri;mso-bidi-theme-font:minor-latin'>nuclear</span></b>”; other options
    1473 will become valid in the future. Enter the space group ‘<b style='mso-bidi-font-weight:
    1474 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1475 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1476 mso-bidi-theme-font:minor-latin'>I a 3 d</span></b>’ (spaces between axial
    1477 fields are required in GSAS-II) and press <b style='mso-bidi-font-weight:normal'><span
    1478 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1479 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1480 minor-latin'>Enter</span></b>, the space group information window will appear</p>
    1481 
    1482 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1483  id="Picture_x0020_24" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:259.5pt;
     1404mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1405minor-latin'>I a 3 d</span></b>’ (spaces between axial fields are required in
     1406GSAS-II) in the popup window and press <b style='mso-bidi-font-weight:normal'><span
     1407style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1408mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>,
     1409the space group information window will appear</p>
     1410
     1411<p class=MsoListParagraph><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1412 id="Picture_x0020_3" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:259.5pt;
    14841413 height:275.25pt;visibility:visible;mso-wrap-style:square'>
    14851414 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image003.png" o:title=""/>
    14861415</v:shape><![endif]--><![if !vml]><img width=346 height=367
    1487 src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    1488 
    1489 <p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span
    1490 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1491 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1492 minor-latin'>OK</span></b> to exit. The <b style='mso-bidi-font-weight:normal'><span
    1493 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1494 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1495 minor-latin'>General</span></b> tab display will change (principally changes in
    1496 lattice parameter display).</p>
    1497 
    1498 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    1499 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    1500 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Enter
    1501 the lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
    1502 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1503 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1504 minor-latin'>12.19</span></b>) in the appropriate field and press <b
     1416src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1417
     1418<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     1419style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1420mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
     1421to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1422"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1423minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
     1424will change (principally changes in lattice parameter display). Enter the
     1425lattice parameter for garnet (a=<b style='mso-bidi-font-weight:normal'><span
     1426style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1427mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>12.19</span></b>)
     1428in the appropriate field and press <b style='mso-bidi-font-weight:normal'><span
     1429style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1430mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>.
     1431The display will change again to show the cell volume.</p>
     1432
     1433<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
     1434style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1435mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     1436tab and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1437"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1438minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Add powder histograms</span></b>
     1439in the menu for this window. A <b style='mso-bidi-font-weight:normal'><span
     1440style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1441mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Use data</span></b>
     1442window will appear with only one choice <b style='mso-bidi-font-weight:normal'><span
     1443style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1444mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
     1445class=SpellE>garnet.raw</span>: BANK 1</span></b>. Select it and press <b
    15051446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1506 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1507 Calibri;mso-bidi-theme-font:minor-latin'>Enter</span></b>. The display will
    1508 change again to show the cell volume.</p>
    1509 
    1510 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    1511 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    1512 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Click
    1513 on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1514 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1515 Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b> tab in the <b
    1516 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1517 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1518 Calibri;mso-bidi-theme-font:minor-latin'>Phase data for garnet </span></b>window
    1519 and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1520 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1521 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add
    1522 powder histograms</span></b> in the menu for this window. A <b
    1523 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1524 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1525 Calibri;mso-bidi-theme-font:minor-latin'>Use data</span></b> window will appear
    1526 with only one choice <b style='mso-bidi-font-weight:normal'><span
    1527 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1528 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1529 minor-latin'>PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b>.
    1530 Select it and press <b style='mso-bidi-font-weight:normal'><span
    1531 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1532 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1447mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15331448minor-latin'>OK</span></b>. The <b style='mso-bidi-font-weight:normal'><span
    15341449style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1535 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1536 minor-latin'>Data</span></b> tab will change<br>
    1537 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27"
    1538  o:spid="_x0000_i1043" type="#_x0000_t75" style='width:342.75pt;height:375pt;
     1450mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b>
     1451tab will change<br>
     1452<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
     1453 o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;height:240.75pt;
    15391454 visibility:visible;mso-wrap-style:square'>
    1540  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image004.png" o:title=""/>
    1541 </v:shape><![endif]--><![if !vml]><img width=457 height=500
    1542 src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    1543 
    1544 <p class=MsoListParagraphCxSpLast>This window is the home of parameters that
    1545 are both phase and data set dependent. These include phase fraction,
    1546 crystallite size, <span class=SpellE>mustrain</span> &amp; preferred
    1547 orientation.</p>
     1455 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image025.png" o:title=""/>
     1456</v:shape><![endif]--><![if !vml]><img width=624 height=321
     1457src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1458
     1459<p class=MsoNormal>This window is the home of parameters that are both phase
     1460and data set dependent. These include phase fraction, crystallite size, <span
     1461class=SpellE>mustrain</span> &amp; preferred orientation.</p>
    15481462
    15491463<h2>Step 3. Insert the atoms</h2>
    … …  
    15511465<p class=MsoNormal>Click on the <b style='mso-bidi-font-weight:normal'><span
    15521466style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1553 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1554 minor-latin'>Atoms</span></b> tab; this is where you will insert the atoms for
    1555 the garnet structure. The 6 sets of atom coordinates are:</p>
     1467mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     1468tab; this is where you will insert the atoms for the garnet structure. The 6
     1469sets of atom coordinates are:</p>
    15561470
    15571471<table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0
    … …  
    17611675<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
    17621676style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1763 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1764 minor-latin'>Edit/Append atom</span></b> in the menu on the <b
    1765 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1766 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1767 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab 6 times to create
    1768 the default set of atom places in the table; the table will look like</p>
     1677mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
     1678atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
     1679style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1680mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     1681tab 6 times to create the default set of atom places in the table; the table
     1682will look like</p>
    17691683
    17701684<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1771  id="_x0000_i1042" type="#_x0000_t75" style='width:525pt;height:195pt;
    1772  visibility:visible;mso-wrap-style:square'>
    1773  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
    1774 </v:shape><![endif]--><![if !vml]><img width=700 height=260
    1775 src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="_x0000_i1042"><![endif]></span></p>
     1685 id="Picture_x0020_5" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:430.5pt;
     1686 height:152.25pt;visibility:visible;mso-wrap-style:square'>
     1687 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image027.png" o:title=""/>
     1688</v:shape><![endif]--><![if !vml]><img width=574 height=203
     1689src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
    17761690
    17771691<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
    17781692style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1779 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1780 Calibri;mso-bidi-theme-font:minor-latin'>H</span></b>” in the <b
    1781 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1782 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1783 Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> column; a Periodic
    1784 Table will appear</p>
     1693mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1694minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
     1695style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1696mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
     1697column; a Periodic Table will appear</p>
    17851698
    17861699<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1787  id="Picture_x0020_6" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:582pt;
    1788  height:208.5pt;visibility:visible;mso-wrap-style:square'>
    1789  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
    1790 </v:shape><![endif]--><![if !vml]><img width=776 height=278
    1791 src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1700 id="Picture_x0020_6" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:430.5pt;
     1701 height:125.25pt;visibility:visible;mso-wrap-style:square'>
     1702 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image029.png" o:title=""/>
     1703</v:shape><![endif]--><![if !vml]><img width=574 height=167
     1704src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17921705
    17931706<p class=MsoNormal>Each element has a small pull down selection for the
    17941707possible valences (usually choose the “zero” one). Select “<b style='mso-bidi-font-weight:
    17951708normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1796 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1797 mso-bidi-theme-font:minor-latin'>Y</span></b>”, the Table will vanish and the <b
    1798 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1799 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1800 Calibri;mso-bidi-theme-font:minor-latin'>Name</span></b> and <b
    1801 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1802 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1803 Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b> for that atom will
    1804 change. Then enter the values for <b style='mso-bidi-font-weight:normal'><span
    1805 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1806 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1709minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Y</span></b>”,
     1710the Table will vanish and the <b style='mso-bidi-font-weight:normal'><span
     1711style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1712mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Name</span></b>
     1713and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1714mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1715minor-latin'>Type</span></b> for that atom will change. Then enter the values
     1716for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1717mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    18071718minor-latin'>x</span></b>, <b style='mso-bidi-font-weight:normal'><span
    18081719style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1809 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1810 minor-latin'>y</span></b> and <b style='mso-bidi-font-weight:normal'><span
    1811 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1812 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1720mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>y</span></b>
     1721and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1722mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    18131723minor-latin'>z</span></b>; you can use Tab to move to the next one. You may use
    18141724fractions for the atom coordinates (e.g. 1/4, 3/8). Do this for each atom in
    18151725the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1816 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1817 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> table. You can leave
    1818 both <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1819 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1820 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1821 minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
     1726mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1727minor-latin'>Atoms</span></b> table. NB: be careful about the signs for the
     1728O-atom positions. You can leave both <span class=SpellE><b style='mso-bidi-font-weight:
    18221729normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1823 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1824 mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> at the default values.
    1825 Your result should look like</p>
     1730minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     1731and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1732style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1733mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
     1734at the default values. Your result should look like</p>
    18261735
    18271736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1828  id="Picture_x0020_7" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
    1829  height:225pt;visibility:visible;mso-wrap-style:square'>
     1737 id="Picture_x0020_23" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
     1738 height:153pt;visibility:visible;mso-wrap-style:square'>
    18301739 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
    1831 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    1832 src="Neutron%20CW%20Powder%20Data_files/image007.png" v:shapes="Picture_x0020_7"><![endif]></span><br
     1740</v:shape><![endif]--><![if !vml]><img width=624 height=204
     1741src="Neutron%20CW%20Powder%20Data_files/image024.png" v:shapes="Picture_x0020_23"><![endif]></span><br
    18331742clear=all>
    18341743You can now do your first Rietveld refinement on this problem. To do this, do <b
    18351744style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1836 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1837 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> in the <b
    1838 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1839 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1840 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> menu; a
    1841 file dialog will ask you for a name for this project; you can change the
    1842 directory if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
    1843 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1844 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1845 minor-latin'>YAG</span></b>”; the current project will be saved as <span
     1745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1746minor-latin'>Calculate/Refine</span></b> in the left side of the menu; a file
     1747dialog will ask you for a name for this project; you can change the directory
     1748if you wish. We assume the name “<b style='mso-bidi-font-weight:normal'><span
     1749style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG</span></b>”;
     1751the current project will be saved as <span class=SpellE><b style='mso-bidi-font-weight:
     1752normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1753minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
     1754and the first backup file (<b style='mso-bidi-font-weight:normal'><span
     1755style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1756mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.bak0.gpx</span></b>)
     1757will also be created and then the Rietveld refinement will be performed. By
     1758default, only the histogram scale factor (found under <b style='mso-bidi-font-weight:
     1759normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1760minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample
     1761Parameters</span></b> for <b style='mso-bidi-font-weight:normal'><span
     1762style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1763mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span
     1764class=SpellE>garnet.raw</span>: BANK1</span></b> in the <b style='mso-bidi-font-weight:
     1765normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1766minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1767data tree</span></b>) and 3 background coefficients are refined. The resulting
     1768powder pattern</p>
     1769
     1770<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1771 id="Picture_x0020_8" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:465pt;
     1772 height:333pt;visibility:visible;mso-wrap-style:square'>
     1773 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
     1774</v:shape><![endif]--><![if !vml]><img width=620 height=444
     1775src="Neutron%20CW%20Powder%20Data_files/image026.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1776
     1777<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
     1778class=SpellE>Rwp</span> ~39%) and details can be found in the <span
    18461779class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    18471780"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1848 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.gpx</span></b></span>
    1849 and the first backup file (<b style='mso-bidi-font-weight:normal'><span
    1850 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1851 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1852 minor-latin'>YAG.bak0.gpx</span></b>) will also be created and then the
    1853 Rietveld refinement will be performed. By default, only the histogram scale
    1854 factor (found under <b style='mso-bidi-font-weight:normal'><span
    1855 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1856 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1857 minor-latin'>Sample Parameters</span></b> for <b style='mso-bidi-font-weight:
    1858 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1859 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1860 mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
    1861 BANK1</span></b> in 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;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1864 minor-latin'>GSAS-II data tree</span></b>) and 3 background coefficients are
    1865 refined. The resulting powder pattern</p>
    1866 
    1867 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1868  id="Picture_x0020_30" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:525pt;
    1869  height:375.75pt;visibility:visible;mso-wrap-style:square'>
    1870  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
    1871 </v:shape><![endif]--><![if !vml]><img width=700 height=501
    1872 src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    1873 
    1874 <p class=MsoNormal>shows a pretty poor fit (<span class=SpellE>Rwp</span> ~33%)
    1875 and details can be found in the <span class=SpellE><b style='mso-bidi-font-weight:
    1876 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1877 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1878 mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file. What appears
    1879 to be in error includes some structural features (I’d first suspect site
    1880 fractions for the Fe/Al sites) and something about the peak positions (lattice
    1881 parameter). We can introduce all these parameters now.</p>
    1882 
    1883 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     1781minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file.
     1782What appears to be in error includes some structural features (I’d first
     1783suspect site fractions for the Fe/Al sites) and something about the peak
     1784positions (may be lattice parameter). We can introduce all these parameters
     1785now.</p>
     1786
     1787<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    18841788style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    18851789style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
    18861790to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1887 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1888 Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and check <b
    1889 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1890 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1891 Calibri;mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b> in the <b
    1892 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1893 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1894 Calibri;mso-bidi-theme-font:minor-latin'>General</span></b> tab.</p>
    1895 
    1896 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     1791mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1792minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
     1793normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1794minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
     1795unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     1796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1797mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     1798tab.</p>
     1799
     1800<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    18971801style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    18981802style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
    18991803go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1900 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1901 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> in the main “<b
     1804mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1805minor-latin'>Constraints</span></b> in the main part of the <b
    19021806style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1903 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1904 Calibri;mso-bidi-theme-font:minor-latin'>Saving project as</span></b>” list in
    1905 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1906 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1907 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b>. You will
    1908 see an empty window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
    1909 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1910 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1911 minor-latin'>Phase constraints</span></b> is the one you want. Select <b
     1807mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1808minor-latin'>GSAS-II data tree</span></b> (near the top). You will see an empty
     1809window with 3 tabs; <b style='mso-bidi-font-weight:normal'><span
     1810style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1811mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase</span></b>
     1812is the one you want. Select <b style='mso-bidi-font-weight:normal'><span
     1813style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1814mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Constr<span
     1815class=GramE>./</span>Add equivalence</span></b> from the menu. You will see the
     1816following new window</p>
     1817
     1818<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1819 id="Picture_x0020_28" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:423pt;
     1820 height:270pt;visibility:visible;mso-wrap-style:square'>
     1821 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image033.png" o:title=""/>
     1822</v:shape><![endif]--><![if !vml]><img width=564 height=360
     1823src="Neutron%20CW%20Powder%20Data_files/image028.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1824
     1825<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
    19121826style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1913 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1914 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add equivalence</span></b> from
    1915 the menu. You will see the following new window</p>
     1827mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1828minor-latin'>0::AUiso:1 for Fe2
     1829</span></b> and press <b style='mso-bidi-font-weight:
     1830normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1831minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
     1832a new window will appear</p>
    19161833
    19171834<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1918  id="Picture_x0020_31" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
    1919  height:300pt;visibility:visible;mso-wrap-style:square'>
    1920  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
    1921 </v:shape><![endif]--><![if !vml]><img width=625 height=400
    1922 src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    1923 
    1924 <p class=MsoListParagraphCxSpMiddle>select <span class=GramE><b
     1835 id="Picture_x0020_10" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:423.75pt;
     1836 height:202.5pt;visibility:visible;mso-wrap-style:square'>
     1837 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image034.png" o:title=""/>
     1838</v:shape><![endif]--><![if !vml]><img width=565 height=270
     1839src="Neutron%20CW%20Powder%20Data_files/image030.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1840
     1841<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
    19251842style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1926 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1927 Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
     1843mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1844minor-latin'>0::AUiso:2 for Al3</span></b> and press <b style='mso-bidi-font-weight:
     1845normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1846minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     1847That will form the first equivalence you need between the Fe and Al atoms that
     1848occupy the atom site at 0,0,0 in the cell. This shows up in the <b
    19281849style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1929 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1930 Calibri;mso-bidi-theme-font:minor-latin'>AUiso:1 for Fe(2)
    1931 </span></b> and
    1932 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1933 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1934 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new window will
    1935 appear</p>
     1850mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1851minor-latin'>Constraints</span></b> window.</p>
    19361852
    19371853<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1938  id="Picture_x0020_32" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468.75pt;
    1939  height:300pt;visibility:visible;mso-wrap-style:square'>
    1940  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
    1941 </v:shape><![endif]--><![if !vml]><img width=625 height=400
    1942 src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    1943 
    1944 <p class=MsoListParagraphCxSpMiddle>select <span class=GramE><b
    1945 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1946 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1947 Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
    1948 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1949 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1950 Calibri;mso-bidi-theme-font:minor-latin'>AUiso:2 for Al(3)</span></b> and press
    1951 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1952 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1953 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the
    1954 first equivalence you need between the Fe and Al atoms that occupy the atom
    1955 site at 0,0,0 in the cell. This shows up in the <b style='mso-bidi-font-weight:
    1956 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1957 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1958 mso-bidi-theme-font:minor-latin'>Constraints</span></b> window.</p>
    1959 
    1960 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1961  id="Picture_x0020_34" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:262.5pt;
    1962  height:181.5pt;visibility:visible;mso-wrap-style:square'>
    1963  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
    1964 </v:shape><![endif]--><![if !vml]><img width=350 height=242
    1965 src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1854 id="Picture_x0020_30" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:416.25pt;
     1855 height:147pt;visibility:visible;mso-wrap-style:square'>
     1856 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image036.png" o:title=""/>
     1857</v:shape><![endif]--><![if !vml]><img width=555 height=196
     1858src="Neutron%20CW%20Powder%20Data_files/image031.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    19661859
    19671860<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
    19681861style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1969 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1970 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b
     1862mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1863minor-latin'>0:<span class=GramE>:AUiso:3</span> for Al4</span></b> and <b
    19711864style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1972 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1973 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:4 for Fe(5)</span></b> to
    1974 make that pair of atoms have the same <span class=SpellE>Uiso</span>.</p>
    1975 
    1976 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     1865mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1866minor-latin'>0::AUiso:4 for Fe5</span></b> to make that pair of atoms have the
     1867same <span class=SpellE>Uiso</span>.</p>
     1868
     1869<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    19771870style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    19781871style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
    19791872select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1980 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1981 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Add constraint</span></b> from
    1982 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1983 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1984 Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A
    1985 now familiar window will appear; select <span class=GramE><b style='mso-bidi-font-weight:
     1873mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1874minor-latin'>Edit Constr<span class=GramE>./</span>Add constraint equation</span></b>.
     1875A now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
     1876style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1877mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
     1878class=GramE>:Afrac:1</span> for Fe2</span></b> and press OK. Again you will see
     1879the same second window; select <b style='mso-bidi-font-weight:normal'><span
     1880style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1881mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
     1882class=GramE>:Afrac:2</span> for Al3</span></b> and press <b style='mso-bidi-font-weight:
    19861883normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1987 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1988 mso-bidi-theme-font:minor-latin'>0::</span></b></span><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;mso-bidi-font-family:Calibri;
    1991 mso-bidi-theme-font:minor-latin'>Afrac:1 for Fe(2)</span></b> and press OK.
    1992 Again you will see the same second window; select <span class=GramE><b
    1993 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1994 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1995 Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
    1996 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1997 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1998 Calibri;mso-bidi-theme-font:minor-latin'>Afrac:2 for Al(3)</span></b> and press
    1999 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2000 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2001 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b
    2002 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2003 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2004 Calibri;mso-bidi-theme-font:minor-latin'>0::Afrac:3 for Al(4)</span></b> – you
    2005 may have to scroll down the list to see this – and <b style='mso-bidi-font-weight:
    2006 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2007 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2008 mso-bidi-theme-font:minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the
    2009 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2010 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2011 Calibri;mso-bidi-theme-font:minor-latin'>Constraints</span></b> window should
    2012 look like</p>
     1884minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     1885Do the same thing for <b style='mso-bidi-font-weight:normal'><span
     1886style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1887mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
     1888class=GramE>:Afrac:3</span> for Al4</span></b> – you may have to scroll down
     1889the list to see this – and <b style='mso-bidi-font-weight:normal'><span
     1890style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1891mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:4
     1892for Fe5</span></b>. When done the <b style='mso-bidi-font-weight:normal'><span
     1893style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1894mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
     1895window should look like</p>
    20131896
    20141897<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2015  id="Picture_x0020_35" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:311.25pt;
    2016  height:251.25pt;visibility:visible;mso-wrap-style:square'>
    2017  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
    2018 </v:shape><![endif]--><![if !vml]><img width=415 height=335
    2019 src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
     1898 id="Picture_x0020_31" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:421.5pt;
     1899 height:149.25pt;visibility:visible;mso-wrap-style:square'>
     1900 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image038.png" o:title=""/>
     1901</v:shape><![endif]--><![if !vml]><img width=562 height=199
     1902src="Neutron%20CW%20Powder%20Data_files/image032.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    20201903
    20211904<p class=MsoListParagraphCxSpMiddle>This process set the
    … …  
    20231906refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    20241907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2025 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2026 minor-latin'>frac</span></b></span> and <span class=SpellE><b style='mso-bidi-font-weight:
     1908mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     1909and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1910style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1911mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
     1912will succeed. GSAS-II constraints will correct the site fractions and <span
     1913class=SpellE>Uiso</span> values so that they conform to the constraints as
     1914written. You need not be concerned about their starting values beforehand. Also
     1915note the way each parameter was named; the general form is <b style='mso-bidi-font-weight:
    20271916normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2028 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2029 mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> will succeed. GSAS-II
    2030 constraints will correct the site fractions and <span class=SpellE>Uiso</span>
    2031 values so that they conform to the constraints as written. You need not be
    2032 concerned about their starting values beforehand. Also note the way each
    2033 parameter was named; the general form is <b style='mso-bidi-font-weight:normal'><span
    2034 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2035 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2036 minor-latin'>p:h:name:num</span></b> where <b style='mso-bidi-font-weight:normal'><span
    2037 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2038 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1917minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p:h:name:num</span></b>
     1918where <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    20391920minor-latin'>p</span></b> is a phase number, <b style='mso-bidi-font-weight:
    20401921normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2041 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2042 mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
    2043 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2044 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2045 Calibri;mso-bidi-theme-font:minor-latin'>name</span></b> is the parameter name
    2046 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2047 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2048 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2049 minor-latin'>num</span></b></span> is an optional number (e.g. an atom number).</p>
    2050 
    2051 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     1922minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
     1923is a histogram number, <b style='mso-bidi-font-weight:normal'><span
     1924style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1925mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
     1926is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
     1927normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1928minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
     1929is an optional number (e.g. an atom number).</p>
     1930
     1931<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo4'><![if !supportLists]><span
    20521932style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    20531933style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
    20541934to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2055 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2056 Calibri;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> item in the <b
    2057 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2058 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2059 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> and
    2060 select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1935mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1936minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
     1937normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1938minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1939data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
     1940style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1941mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     1942tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1943style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1944mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     1945values are unchanged from what you originally entered. Don’t worry, they will
     1946be corrected in the next refinement. We now have to set the refinement of <span
     1947class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    20611948"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2062 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    2063 tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2064 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2065 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2066 minor-latin'>frac</span></b></span> values are unchanged from what you
    2067 originally entered. Don’t worry, they will be corrected in the next refinement.
    2068 We now have to set the refinement of <span class=SpellE><b style='mso-bidi-font-weight:
     1949minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the
     1950Fe/Al sites. There are many ways to do this, we will show you one method now.
     1951Select row <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1952"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1953minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
     1954holding the Ctrl key down select rows <b style='mso-bidi-font-weight:normal'><span
     1955style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1956mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>2-4</span></b>;
     1957they will appear all blue or gray. Next select <b style='mso-bidi-font-weight:
    20691958normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2070 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2071 mso-bidi-theme-font:minor-latin'>frac</span></b></span> for the Fe/Al sites.
    2072 There are many ways to do this, we will show you one method now. Select row <b
    2073 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2074 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2075 Calibri;mso-bidi-theme-font:minor-latin'>1</span></b> for Fe(2) and then
    2076 holding the Ctrl key down select rows <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;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2079 minor-latin'>2-4</span></b>; they will appear all blue or gray. Next select <b
    2080 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2081 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2082 Calibri;mso-bidi-theme-font:minor-latin'>Edit/Set atom refinement flags</span></b>
    2083 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2084 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2085 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> menu; a new window
    2086 will appear</p>
     1959minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
     1960Atoms/On selected atoms
     1961/Refine selected;</span></b> a new window will appear</p>
    20871962
    20881963<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2089  id="Picture_x0020_15" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:259.5pt;
    2090  height:252pt;visibility:visible;mso-wrap-style:square'>
    2091  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
    2092 </v:shape><![endif]--><![if !vml]><img width=346 height=336
    2093 src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
     1964 id="Picture_x0020_32" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:171.75pt;
     1965 height:150pt;visibility:visible;mso-wrap-style:square'>
     1966 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image040.png" o:title=""/>
     1967</v:shape><![endif]--><![if !vml]><img width=229 height=200
     1968src="Neutron%20CW%20Powder%20Data_files/image040.png" v:shapes="Picture_x0020_32"><![endif]></span><span
    20941969style='mso-spacerun:yes'> </span></p>
    20951970
    20961971<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
    20971972normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2098 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2099 mso-bidi-theme-font:minor-latin'>F – site fraction</span></b>. You could select
    2100 all three, GSAS-II would refine <span class=SpellE><b style='mso-bidi-font-weight:
    2101 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2102 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2103 mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
     1973minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
     1974– site fraction</span></b>. You could select all three, GSAS-II would refine <span
    21041975class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    21051976"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2106 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span>
    2107 but not the coordinates as they are fixed as special positions in this case.
    2108 The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2109 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2110 Calibri;mso-bidi-theme-font:minor-latin'>Atom</span></b> window will have an <b
     1977minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> &amp; <span
     1978class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1979"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1980minor-latin;mso-bidi-theme-font:minor-latin'>Uiso</span></b></span> but not the
     1981coordinates as they are fixed as special positions in this case. The <b
    21111982style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2112 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2113 Calibri;mso-bidi-theme-font:minor-latin'>F</span></b> in the refine column each
    2114 of these atoms.</p>
     1983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1984minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
     1985normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1986minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
     1987in the refine column each of these atoms.</p>
    21151988
    21161989<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2117  id="Picture_x0020_36" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525pt;
    2118  height:225pt;visibility:visible;mso-wrap-style:square'>
    2119  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
    2120 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    2121 src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_36"><![endif]></span><span
     1990 id="Picture_x0020_33" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:425.25pt;
     1991 height:150.75pt;visibility:visible;mso-wrap-style:square'>
     1992 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image041.png" o:title=""/>
     1993</v:shape><![endif]--><![if !vml]><img width=567 height=201
     1994src="Neutron%20CW%20Powder%20Data_files/image035.png" v:shapes="Picture_x0020_33"><![endif]></span><span
    21221995style='mso-spacerun:yes'> </span></p>
    21231996
    21241997<p class=MsoNormal>You are now ready for your second Rietveld refinement;
    21251998select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2126 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2127 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> (twice)
    2128 from the GSAS-II data tree window. There is now a much better fit with <span
    2129 class=SpellE>Rwp</span> ~12% and a powder pattern that looks like</p>
     1999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2000minor-latin'>Calculate/Refine</span></b> from the left side of the menu bar.
     2001There is now a much better fit with <span class=SpellE>Rwp</span> ~12% and a
     2002powder pattern that looks like (select PWDR <span class=SpellE>garnet.raw</span>
     2003from the GSAS-II data tree to see it)</p>
    21302004
    21312005<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2132  id="Picture_x0020_29" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    2133  height:450pt;visibility:visible;mso-wrap-style:square'>
     2006 id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:457.5pt;
     2007 height:392.25pt;visibility:visible;mso-wrap-style:square'>
    21342008 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
    2135 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    2136 src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_29"><![endif]><!--[if gte vml 1]><v:shape
    2137  id="Picture_x0020_37" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    2138  height:401.25pt;visibility:visible;mso-wrap-style:square'>
    2139  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
    2140 </v:shape><![endif]--><![if !vml]><img width=700 height=535
    2141 src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2009</v:shape><![endif]--><![if !vml]><img width=610 height=523
     2010src="Neutron%20CW%20Powder%20Data_files/image037.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    21422011
    21432012<p class=MsoNormal>There appears to be some differences in peak intensities and
    … …  
    21462015parameters. Go to <b style='mso-bidi-font-weight:normal'><span
    21472016style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2148 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2149 minor-latin'>Phases/garnet</span></b> and select the <b style='mso-bidi-font-weight:
    2150 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2151 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2152 mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
     2017mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
     2018and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2019"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2020minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
    21532021
    21542022<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2155  id="Picture_x0020_38" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
    2156  height:225pt;visibility:visible;mso-wrap-style:square'>
    2157  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
    2158 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    2159 src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2023 id="Picture_x0020_24" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:458.25pt;
     2024 height:165.75pt;visibility:visible;mso-wrap-style:square'>
     2025 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
     2026</v:shape><![endif]--><![if !vml]><img width=611 height=221
     2027src="Neutron%20CW%20Powder%20Data_files/image039.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21602028
    21612029<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
    21622030normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2163 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2164 mso-bidi-theme-font:minor-latin'>frac</span></b></span> values for the Fe/Al
    2165 atoms now conform to the constraints. For each atom in turn, double click on
    2166 the refine box. A pull down list will appear, select <b style='mso-bidi-font-weight:
    2167 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2168 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2169 mso-bidi-theme-font:minor-latin'>U</span></b> for the Y atom, <b
     2031minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     2032values for the Fe/Al atoms now conform to the constraints. For each atom in
     2033turn, double click on the refine box. A pull down list will appear, select <b
    21702034style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2171 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2172 Calibri;mso-bidi-theme-font:minor-latin'>FU</span></b> for Fe/Al atoms and <b
    2173 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2174 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2175 Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b> for the O atom. Your
    2176 list should look like</p>
     2035mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2036minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
     2037style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2038mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
     2039for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
     2040style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2041mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
     2042for the O atom. Your list should look like</p>
    21772043
    21782044<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2179  id="Picture_x0020_39" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    2180  height:225pt;visibility:visible;mso-wrap-style:square'>
    2181  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
    2182 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    2183 src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    2184 
    2185 <p class=MsoNormal>when done. Now you can do your third Rietveld refinement;
    2186 select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2187 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2188 Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
    2189 resulting fit is</p>
     2045 id="Picture_x0020_25" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:459.75pt;
     2046 height:166.5pt;visibility:visible;mso-wrap-style:square'>
     2047 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image044.png" o:title=""/>
     2048</v:shape><![endif]--><![if !vml]><img width=613 height=222
     2049src="Neutron%20CW%20Powder%20Data_files/image042.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2050
     2051<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
     2052third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
     2053style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2054mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
     2055The resulting fit is</p>
    21902056
    21912057<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2192  id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    2193  height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2058 id="Picture_x0020_40" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:458.25pt;
     2059 height:350.25pt;visibility:visible;mso-wrap-style:square'>
    21942060 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
    2195 </v:shape><![endif]--><![if !vml]><img width=700 height=535
    2196 src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2061</v:shape><![endif]--><![if !vml]><img width=611 height=467
     2062src="Neutron%20CW%20Powder%20Data_files/image050.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    21972063
    21982064<p class=MsoNormal>with <span class=SpellE>Rwp</span> ~10%. There is still an
    … …  
    22032069found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    22042070"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2205 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>PWDR <span
    2206 class=SpellE>garnet.raw</span>: BANK1/Instrument Parameters</span></b> window.
    2207 Go there and select their <b style='mso-bidi-font-weight:normal'><span
    2208 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2209 mso-hansi-theme-font:minor-latin'>Refine?</span></b> flags. Next go to <b
     2071minor-latin;mso-bidi-theme-font:minor-latin'>PWDR <span class=SpellE>garnet.raw</span>:
     2072BANK1/Instrument Parameters</span></b> window. Go there and select their <b
    22102073style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2211 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
    2212 Parameters</span></b>.</p>
     2074mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Refine?</span></b>
     2075flags. Next go to <b style='mso-bidi-font-weight:normal'><span
     2076style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2077mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>.</p>
    22132078
    22142079<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2215  id="Picture_x0020_41" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:234pt;
    2216  height:382.5pt;visibility:visible;mso-wrap-style:square'>
    2217  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
    2218 </v:shape><![endif]--><![if !vml]><img width=312 height=510
    2219 src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2080 id="Picture_x0020_26" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
     2081 height:169.5pt;visibility:visible;mso-wrap-style:square'>
     2082 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image046.png" o:title=""/>
     2083</v:shape><![endif]--><![if !vml]><img width=624 height=226
     2084src="Neutron%20CW%20Powder%20Data_files/image051.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    22202085
    22212086<p class=MsoNormal>Notice that the Histogram scale factor is already being
    22222087refined. Now you will want to refine both <b style='mso-bidi-font-weight:normal'><span
    22232088style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2224 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2225 minor-latin'>Sample X displacement</span></b> and <b style='mso-bidi-font-weight:
    2226 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2227 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2228 mso-bidi-theme-font:minor-latin'>Sample Y displacement</span></b>. The values
    2229 will be in <span style='font-family:Symbol'>m</span>m if the <b
    2230 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2231 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2232 Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is
    2233 correct; enter 650 for that value. Now you can do another Rietveld refinement;
    2234 the fit</p>
     2089mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample X
     2090displacement</span></b> and <b style='mso-bidi-font-weight:normal'><span
     2091style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2092mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sample Y
     2093displacement</span></b>. The values will be in <span style='font-family:Symbol'>m</span>m
     2094if the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2095mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2096minor-latin'>Goniometer radius</span></b> is correct; enter 650 for that value.
     2097Now you can do another Rietveld refinement; the fit</p>
    22352098
    22362099<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2237  id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
    2238  height:401.25pt;visibility:visible;mso-wrap-style:square'>
     2100 id="Picture_x0020_42" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:468pt;
     2101 height:357.75pt;visibility:visible;mso-wrap-style:square'>
    22392102 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
    2240 </v:shape><![endif]--><![if !vml]><img width=700 height=535
    2241 src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2103</v:shape><![endif]--><![if !vml]><img width=624 height=477
     2104src="Neutron%20CW%20Powder%20Data_files/image052.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
    22422105
    22432106<p class=MsoNormal>is nearly perfect! <span class=SpellE>Rwp</span> = 5.18%.
    22442107You can look at the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    22452108style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2246 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2247 minor-latin'>YAG.lst</span></b></span> output file for all the parameters and
    2248 their respective <span class=SpellE>esds</span>. I’ve pasted some of my results
    2249 in below for you to compare.</p>
     2109mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
     2110output file for all the parameters and their respective <span class=SpellE>esds</span>.
     2111I’ve pasted some of my results in below for you to compare.</p>
    22502112
    22512113<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
    … …  
    22912153style='mso-spacerun:yes'>        </span>-0.0004<span
    22922154style='mso-spacerun:yes'>         </span>0.0067<span
    2293 style='mso-spacerun:yes'>        </span>-0.1083<span
    2294 style='mso-spacerun:yes'>        </span>-0.2843<o:p></o:p></span></p>
    2295 
    2296 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2297 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2298 style='mso-spacerun:yes'>  </span>:</span><span
    2299 style='mso-spacerun:yes'>         </span>0.0006<span
    2300 style='mso-spacerun:yes'>         </span>0.0007<span
     2155style='mso-spacerun:yes'>       </span><span
     2156style='mso-spacerun:yes'> </span>-0.1083<span style='mso-spacerun:yes'>       
     2157</span>-0.2843<o:p></o:p></span></p>
     2158
     2159<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2160style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2161style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
     2162</span>0.0006<span style='mso-spacerun:yes'>         </span>0.0007<span
    23012163style='mso-spacerun:yes'>         </span>0.0000<span
    2302 style='mso-spacerun:yes'>        </span><span
    2303 style='mso-spacerun:yes'> </span>0.0127<span style='mso-spacerun:yes'>        
    2304 </span>0.0104<o:p></o:p></span></p>
     2164style='mso-spacerun:yes'>         </span>0.0127<span
     2165style='mso-spacerun:yes'>         </span>0.0104<o:p></o:p></span></p>
    23052166
    23062167<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    … …  
    23452206<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    23462207style='mso-spacerun:yes'>  </span><span class=GramE>names :</span><span
    2347 style='mso-spacerun:yes'>           </span>a<span
    2348 style='mso-spacerun:yes'>           </span>b<span
     2208style='mso-spacerun:yes'>           </span>a<span style='mso-spacerun:yes'> 
     2209</span><span style='mso-spacerun:yes'>         </span>b<span
    23492210style='mso-spacerun:yes'>           </span>c<span
    23502211style='mso-spacerun:yes'>       </span>alpha<span
    … …  
    23872248
    23882249<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2389 style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
    2390 style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
     2250style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1) <span
     2251style='mso-spacerun:yes'>     </span>Y:<o:p></o:p></span></p>
    23912252
    23922253<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    … …  
    23972258
    23982259<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2399 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2400 style='mso-spacerun:yes'>  </span>:</span><span
    2401 style='mso-spacerun:yes'>              </span><span
    2402 style='mso-spacerun:yes'>                         </span>0.00035<o:p></o:p></span></p>
     2260style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2261style='mso-spacerun:yes'>   </span>:<span
     2262style='mso-spacerun:yes'>                                       </span>0.00035<o:p></o:p></span></p>
    24032263
    24042264<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    … …  
    24132273
    24142274<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2415 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2416 style='mso-spacerun:yes'>  </span>:</span><span
     2275style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2276style='mso-spacerun:yes'>   </span>:<span
    24172277style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
    24182278
    … …  
    24282288
    24292289<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2430 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2431 style='mso-spacerun:yes'>  </span>:</span><span
    2432 style='mso-spacerun:yes'>                  </span><span
    2433 style='mso-spacerun:yes'>               </span>0.009 0.00059<o:p></o:p></span></p>
     2290style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2291style='mso-spacerun:yes'>   </span>:<span
     2292style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
    24342293
    24352294<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    … …  
    24442303
    24452304<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2446 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2447 style='mso-spacerun:yes'>  </span>:</span><span
     2305style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2306style='mso-spacerun:yes'>   </span>:<span
    24482307style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
    24492308
    … …  
    24592318
    24602319<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2461 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2462 style='mso-spacerun:yes'>  </span>:</span><span
    2463 style='mso-spacerun:yes'>                      </span><span
    2464 style='mso-spacerun:yes'>           </span>0.007 0.00074<o:p></o:p></span></p>
     2320style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2321style='mso-spacerun:yes'>   </span>:<span
     2322style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
    24652323
    24662324<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    … …  
    24752333
    24762334<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2477 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2478 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
     2335style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2336style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    24792337</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
    24802338style='mso-spacerun:yes'>   </span>0.00007<span
    … …  
    25382396<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    25392397style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>     
    2540 </span>612.9203<span style='mso-spacerun:yes'>        </span>0.0000<span
    2541 style='mso-spacerun:yes'>     </span>1242.4926<span
    2542 style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
    2543 
    2544 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2545 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2546 style='mso-spacerun:yes'>  </span>:</span><span
    2547 style='mso-spacerun:yes'>        </span>3.4719<span
    2548 style='mso-spacerun:yes'>                     </span>53.7322<span
    2549 style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
     2398</span>612.9203<span style='mso-spacerun:yes'>  </span><span
     2399style='mso-spacerun:yes'>      </span>0.0000<span style='mso-spacerun:yes'>    
     2400</span>1242.4926<span style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
     2401
     2402<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2403style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2404style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2405</span>3.4719<span style='mso-spacerun:yes'>                    
     2406</span>53.7322<span style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
    25502407
    25512408<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    … …  
    25722429
    25732430<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2574 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2575 style='mso-spacerun:yes'>  </span>:</span><span
    2576 style='mso-spacerun:yes'>               </span><span
    2577 style='mso-spacerun:yes'>                         </span>4.221864<span
    2578 style='mso-spacerun:yes'>   </span>10.112266<span style='mso-spacerun:yes'>   
    2579 </span>5.820126<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
     2431style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2432style='mso-spacerun:yes'>   </span>:<span
     2433style='mso-spacerun:yes'>                                       
     2434</span>4.221864<span style='mso-spacerun:yes'>   </span>10.112266<span
     2435style='mso-spacerun:yes'>    </span>5.820126<span
     2436style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
    25802437
    25812438<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    … …  
    25952452
    25962453<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2597 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2598 style='mso-spacerun:yes'>  </span>:</span><span
    2599 style='mso-spacerun:yes'>                </span>0.005984<o:p></o:p></span></p>
     2454style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2455style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>   </span><span
     2456style='mso-spacerun:yes'>             </span>0.005984<o:p></o:p></span></p>
    26002457
    26012458<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
    … …  
    26112468
    26122469<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2613 style='mso-spacerun:yes'> </span>sig <span class=GramE><span
    2614 style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
     2470style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2471style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
    26152472</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
    26162473style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
    … …  
    26222479<p class=MsoNormal>A useful display to examine is given by selecting <b
    26232480style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2624 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2625 Calibri;mso-bidi-theme-font:minor-latin'>Covariance</span></b> in the GSAS-II
    2626 data tree</p>
     2481mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2482minor-latin'>Covariance</span></b> in the GSAS-II data tree</p>
    26272483
    26282484<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2629  id="Picture_x0020_43" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    2630  height:401.25pt;visibility:visible;mso-wrap-style:square'>
    2631  <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image022.png" o:title=""/>
    2632 </v:shape><![endif]--><![if !vml]><img width=700 height=535
    2633 src="Neutron%20CW%20Powder%20Data_files/image022.png" v:shapes="Picture_x0020_43"><![endif]></span><span
     2485 id="Picture_x0020_27" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:457.5pt;
     2486 height:392.25pt;visibility:visible;mso-wrap-style:square'>
     2487 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image048.png" o:title=""/>
     2488</v:shape><![endif]--><![if !vml]><img width=610 height=523
     2489src="Neutron%20CW%20Powder%20Data_files/image053.png" v:shapes="Picture_x0020_27"><![endif]></span><span
    26342490style='font-family:"Courier New"'><o:p></o:p></span></p>
    26352491
    … …  
    26402496parameters off the diagonal. Intense red or green indicates high covariance
    26412497(green for + and red for -) and yellow is for close to zero covariance. High <span
    2642 class=SpellE>covariances</span> naturally occur for profile coefficients and
    2643 for background parameters. You can change the color scheme, the default is <span
     2498class=SpellE>covariances</span> naturally occur for profile coefficients and for
     2499background parameters. You can change the color scheme, the default is <span
    26442500class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    26452501"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
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