Changeset 598


Ignore:
Timestamp:
May 7, 2012 2:33:22 PM (12 years ago)
Author:
vondreele
Message:
 
File:
1 edited

Legend:

Unmodified
Added
Removed

  • trunk/help/Neutron CW Powder Data.htm

    r595 r598  
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    3223  <o:Author>Von Dreele</o:Author>
    3324  <o:LastAuthor>Von Dreele</o:LastAuthor>
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    4132  <o:Company>Argonne National Laboratory</o:Company>
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    10551087wavelength neutron data. The structure is cubic with four different atomic sites
    10561088two of which are occupied by both iron and aluminum. The data was taken on the
    1057 D1a powder diffractometer at the <st1:State w:st="on">ILL</st1:State>, <st1:place
    1058 w:st="on"><st1:City w:st="on">Grenoble</st1:City>, <st1:country-region w:st="on">France</st1:country-region></st1:place>
    1059 using 1.909Å wavelength neutrons.</p>
     1089D1a powder diffractometer at the ILL, Grenoble, France using 1.909Å wavelength
     1090neutrons.</p>
    10601091
    10611092<p class=MsoNormal><o:p>&nbsp;</o:p></p>
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    11901221minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
    11911222tab is visible.<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
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     1381  mso-add-space:auto;text-align:center'>0. 00000<o:p></o:p></p>
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    1357   mso-add-space:auto;text-align:center'>0.00000<o:p></o:p></p>
     1388  mso-add-space:auto;text-align:center'>0. 25000<o:p></o:p></p>
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    15181549<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15191550
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    15271558<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15281559
    1529 <p class=MsoNormal>Then for each atom to be inserted, click </p>
     1560<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
     1561style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1562mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1563minor-latin'>H</span></b>” in the <b style='mso-bidi-font-weight:normal'><span
     1564style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1565mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b>
     1566column; a Periodic Table will appear</p>
     1567
     1568<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1569
     1570<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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     1572 height:208.5pt;visibility:visible;mso-wrap-style:square'>
     1573 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
     1574</v:shape><![endif]--><![if !vml]><img border=0 width=776 height=278
     1575src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1576
     1577<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1578
     1579<p class=MsoNormal>Each element has a small pull down selection for the possible
     1580valences (usually choose the “zero” one). Select “Y”, the Table will vanish and
     1581the Name and Type for that atom will change. Then enter the values for x, y and
     1582z; you can use Tab to move to the next one. Do this for each atom in the Atom
     1583table. You can leave both <span class=SpellE>frac</span> and <span
     1584class=SpellE>Uiso</span> at the default values. Your result should look like</p>
     1585
     1586<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1587
     1588<p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026"
     1589 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
     1590 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible;
     1591 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;
     1592 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0;
     1593 mso-position-horizontal:left;mso-position-horizontal-relative:text;
     1594 mso-position-vertical:top;mso-position-vertical-relative:text'>
     1595 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/>
     1596 <w:wrap type="square"/>
     1597</v:shape><![endif]--><![if !vml]><img width=700 height=300
     1598src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12
     1599v:shapes="Picture_x0020_9"><![endif]><br clear=all style='mso-special-character:
     1600line-break'>
     1601</p>
     1602
     1603<p class=MsoNormal>You can now do your first Rietveld refinement on this
     1604problem. To do this, do Calculate/Refine in the GSAS-II data tree menu; a file
     1605dialog will ask you for a name for this project; you can change the directory
     1606if you wish. We assume the name “YAG”; the current project will be saved as <span
     1607class=SpellE>YAG.gpx</span> and the first backup file (YAG.bak0.gpx) will also
     1608be created and then the Rietveld refinement will be performed. By default, only
     1609the histogram scale factor (found under Sample Parameters for PWDR <span
     1610class=SpellE>garnet.raw</span>: BANK1 in the GSAS-II data tree) and 3
     1611background coefficients are refined. The resulting powder pattern</p>
     1612
     1613<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1614
     1615<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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     1617 height:450pt;visibility:visible;mso-wrap-style:square'>
     1618 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image008.png" o:title=""/>
     1619</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     1620src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1621
     1622<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1623
     1624<p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
     1625class=SpellE>Rwp</span> ~33%) and details can be found on the console window.
     1626What appears to be in error includes some structural features (I’d first suspect
     1627site fractions for the Fe/Al sites) and something about the peak positions
     1628(lattice parameter &amp; zero point). We can introduce all these parameters
     1629now.</p>
     1630
     1631<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1632style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
     1633style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     1634to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1635mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1636minor-latin'>PWDR garnet.raw:BaNK1/Instrument Parameters</span></b> and check
     1637the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1638mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1639minor-latin'>Refine?</span></b> <span class=GramE>for</span> <b
     1640style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1641mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1642minor-latin'>Zero.</span></b></p>
     1643
     1644<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1645style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
     1646style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     1647to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1649minor-latin'>Phases/garnet</span></b> and check <b style='mso-bidi-font-weight:
     1650normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1651minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Refine
     1652unit cell</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     1653style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b>
     1655tab.</p>
     1656
     1657<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1658style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
     1659style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
     1660go to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1661mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1662minor-latin'>Constraints</span></b> in the main “<b style='mso-bidi-font-weight:
     1663normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1664minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Loaded
     1665Data</span></b>” list in the <b style='mso-bidi-font-weight:normal'><span
     1666style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1667mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II data
     1668tree</span></b>. You will see an empty window with 3 tabs; <span class=GramE><b
     1669style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1670mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1671minor-latin'>Phase constraints</span></b> is</span> the one you want. Select <b
     1672style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1673mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1674minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the
     1675following new window</p>
     1676
     1677<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1678
     1679<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1680 id="Picture_x0020_11" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:259.5pt;
     1681 height:271.5pt;visibility:visible;mso-wrap-style:square'>
     1682 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image009.png" o:title=""/>
     1683</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
     1684src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1685
     1686<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1687
     1688<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
     1689style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1690mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1691minor-latin'>0::AUiso:1 for Fe(2)</span></b> and press <b style='mso-bidi-font-weight:
     1692normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1693minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
     1694a new window will appear</p>
     1695
     1696<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1697
     1698<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1699 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:259.5pt;
     1700 height:271.5pt;visibility:visible;mso-wrap-style:square'>
     1701 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image010.png" o:title=""/>
     1702</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=362
     1703src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1704
     1705<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1706
     1707<p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
     1708style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1709mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1710minor-latin'>0::AUiso:2 for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
     1711normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1712minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     1713That will form the first equivalence you need between the Fe and Al atoms that
     1714occupy the atom site at 0<span class=GramE>,0,0</span> in the cell. This shows
     1715up in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1716mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1717minor-latin'>Constraints</span></b> window.</p>
     1718
     1719<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1720
     1721<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1722 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:244.5pt;
     1723 height:187.5pt;visibility:visible;mso-wrap-style:square'>
     1724 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image011.png" o:title=""/>
     1725</v:shape><![endif]--><![if !vml]><img border=0 width=326 height=250
     1726src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1727
     1728<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1729
     1730<p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b
     1731style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1732mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1733minor-latin'>0::AUiso:3 for Al(4)</span></b> and <b style='mso-bidi-font-weight:
     1734normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1735minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::AUiso:4
     1736for Fe(5)</span></b> to make that pair of atoms have the same <span
     1737class=SpellE>Uiso</span>.</p>
     1738
     1739<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1740
     1741<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1742style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
     1743style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
     1744select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1745mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1746minor-latin'>Edit/Add constraint</span></b> from the <b style='mso-bidi-font-weight:
     1747normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1748minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phase
     1749Constraints</span></b> tab. A now familiar window will appear; select <b
     1750style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1751mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1752minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
     1753OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
     1754normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1755minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0:<span
     1756class=GramE>:Afrac:2</span> for Al(3)</span></b> and press <b style='mso-bidi-font-weight:
     1757normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1758minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     1759Do the same thing for <b style='mso-bidi-font-weight:normal'><span
     1760style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1761mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0::Afrac:3
     1762for Al(4)</span></b> – you may have to scroll down the list to see this – and <b
     1763style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1764mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1765minor-latin'>0::Afrac:4 for Fe(5)</span></b>. When done the <b
     1766style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1767mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1768minor-latin'>Constraints</span></b> window should look like</p>
     1769
     1770<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1771
     1772<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1773 id="Picture_x0020_14" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:309.75pt;
     1774 height:187.5pt;visibility:visible;mso-wrap-style:square'>
     1775 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image012.png" o:title=""/>
     1776</v:shape><![endif]--><![if !vml]><img border=0 width=413 height=250
     1777src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1778
     1779<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1780
     1781<p class=MsoListParagraphCxSpMiddle>This process set the equivalences/constraints
     1782for the two Fe/Al sites in the garnet so that refinement of <span class=SpellE>frac</span>
     1783and <span class=SpellE>Uiso</span> will succeed. GSAS-II constraints will
     1784correct the site fractions and <span class=SpellE>Uiso</span> values so that
     1785they conform to the constraints as written. You need not be concerned about
     1786their starting values beforehand. Also note the way each parameter was named;
     1787the general form is <b style='mso-bidi-font-weight:normal'><span
     1788style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1789mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span
     1790class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight:
     1791normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1792minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p</span></b>
     1793is a phase number, <b style='mso-bidi-font-weight:normal'><span
     1794style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1795mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>h</span></b>
     1796is a histogram number, <b style='mso-bidi-font-weight:normal'><span
     1797style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1798mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>name</span></b>
     1799is the parameter name and <span class=SpellE><b style='mso-bidi-font-weight:
     1800normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1801minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>num</span></b></span>
     1802is an optional number (e.g. an atom number).</p>
     1803
     1804<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1805
     1806<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span
     1807style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
     1808style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Go
     1809to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1810mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1811minor-latin'>Phases/garnet</span></b> item in the <b style='mso-bidi-font-weight:
     1812normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1813minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
     1814data tree</span></b> and select the <b style='mso-bidi-font-weight:normal'><span
     1815style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1816mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     1817tab. Note the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1818style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1819mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     1820values are unchanged from what you originally entered. Don’t <span class=GramE>worry,</span>
     1821they will be corrected in the next refinement. We now have to set the
     1822refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1823style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1824mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     1825for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span>
     1826we will show you one method now. Select row <b style='mso-bidi-font-weight:
     1827normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1828minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
     1829for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select
     1830rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1831mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1832minor-latin'>2-4</span></b>; they will appear all gray. Next select <b
     1833style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1834mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1835minor-latin'>Edit/Set atom refinement flags</span></b> from the <b
     1836style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1837mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1838minor-latin'>Atoms</span></b> menu; a new window will appear</p>
     1839
     1840<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1841
     1842<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1843 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:259.5pt;
     1844 height:252pt;visibility:visible;mso-wrap-style:square'>
     1845 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image013.png" o:title=""/>
     1846</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
     1847src="Neutron%20CW%20Powder%20Data_files/image013.png" v:shapes="Picture_x0020_15"><![endif]></span><span
     1848style='mso-spacerun:yes'> </span></p>
     1849
     1850<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1851
     1852<p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight:
     1853normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1854minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F
     1855– site fraction</span></b>. You could select all <span class=GramE>three,</span>
     1856GSAS-II would refine <span class=SpellE>frac</span> &amp; <span class=SpellE>Uiso</span>
     1857but not the coordinates as they are fixed as special positions in this case.
     1858The <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1859mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1860minor-latin'>Atom</span></b> window will have an <b style='mso-bidi-font-weight:
     1861normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1862minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b>
     1863in the refine column each of these atoms.</p>
     1864
     1865<p class=MsoListParagraphCxSpMiddle><o:p>&nbsp;</o:p></p>
     1866
     1867<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1868 id="Picture_x0020_16" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
     1869 height:225pt;visibility:visible;mso-wrap-style:square'>
     1870 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image014.png" o:title=""/>
     1871</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
     1872src="Neutron%20CW%20Powder%20Data_files/image014.png" v:shapes="Picture_x0020_16"><![endif]></span><span
     1873style='mso-spacerun:yes'> </span></p>
     1874
     1875<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1876
     1877<p class=MsoNormal>You are now ready for your second Rietveld refinement;
     1878select Calculate/Refine from the GSAS-II data tree window. There is now a much
     1879better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that
     1880looks like</p>
     1881
     1882<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1883
     1884<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1885 id="Picture_x0020_17" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
     1886 height:450pt;visibility:visible;mso-wrap-style:square'>
     1887 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image015.png" o:title=""/>
     1888</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     1889src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1890
     1891<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1892
     1893<p class=MsoNormal>There appears to be some differences in peak intensities and
     1894an interesting offset at the low end of the pattern. Let us add the remaining
     1895atom parameters (<span class=SpellE>Uiso</span> for each and the <span
     1896class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
     1897normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1898minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b>
     1899and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1900"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1901minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
     1902
     1903<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1904
     1905<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1906 id="Picture_x0020_18" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
     1907 height:225pt;visibility:visible;mso-wrap-style:square'>
     1908 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image016.png" o:title=""/>
     1909</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
     1910src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1911
     1912<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1913
     1914<p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight:
     1915normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1916minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
     1917values for the Fe/Al atoms now conform to the constraints. For each atom in
     1918turn, double click on the refine box. A pull down list will appear, select <b
     1919style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1920mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1921minor-latin'>U</span></b> for the Y atom, <b style='mso-bidi-font-weight:normal'><span
     1922style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1923mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FU</span></b>
     1924for Fe/Al atoms and <b style='mso-bidi-font-weight:normal'><span
     1925style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1926mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
     1927for the O atom. Your list should look like</p>
     1928
     1929<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1930
     1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1932 id="Picture_x0020_19" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
     1933 height:225pt;visibility:visible;mso-wrap-style:square'>
     1934 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image017.png" o:title=""/>
     1935</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
     1936src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1937
     1938<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1939
     1940<p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
     1941third Rietveld refinement; select Calculate/Refine. The resulting fit is</p>
     1942
     1943<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1944
     1945<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1946 id="Picture_x0020_20" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
     1947 height:450pt;visibility:visible;mso-wrap-style:square'>
     1948 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image018.png" o:title=""/>
     1949</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     1950src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1951
     1952<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1953
     1954<p class=MsoNormal><span class=GramE>with</span> a final <span class=SpellE>Rwp</span>
     1955~8%. There is still an apparent peak offset at the ends of the pattern and
     1956perhaps some misfit of the peak widths.</p>
     1957
     1958<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
     1959found in the PWDR <span class=SpellE>garnet.raw</span>: BANK1/Instrument
     1960Parameters window. Go there and select their Refine? <span class=GramE>flags</span>.
     1961Next go to Sample Parameters.</p>
     1962
     1963<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1964
     1965<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1966 id="Picture_x0020_21" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:225pt;
     1967 height:347.25pt;visibility:visible;mso-wrap-style:square'>
     1968 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image019.png" o:title=""/>
     1969</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=463
     1970src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1971
     1972<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1973
     1974<p class=MsoNormal>Notice that the Histogram scale factor is already being
     1975refined. Now you will want to refine both Sample X displacement and Sample Y
     1976displacement. The values will be in <span style='font-family:Symbol'>m</span>m
     1977if the Goniometer radius is correct; enter 700 for that value. Now you can do
     1978another Rietveld refinement; the fit</p>
     1979
     1980<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1981
     1982<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1983 id="Picture_x0020_22" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
     1984 height:450pt;visibility:visible;mso-wrap-style:square'>
     1985 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image020.png" o:title=""/>
     1986</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     1987src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1988
     1989<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1990
     1991<p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
     1992class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the
     1993parameters and their respective <span class=SpellE>esds</span>. I’ve passed some
     1994of my results in below for you to compare.</p>
     1995
     1996<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1997
     1998<p class=MsoNormal><span style='font-family:"Courier New"'>Number of function
     1999calls: <span class=GramE>7<span style='mso-spacerun:yes'>  </span>Number</span>
     2000of observations:<span style='mso-spacerun:yes'>  </span>2677<span
     2001style='mso-spacerun:yes'>  </span>Number of parameters:<span
     2002style='mso-spacerun:yes'>  </span>20<o:p></o:p></span></p>
     2003
     2004<p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time
     2005=<span style='mso-spacerun:yes'>    </span>2.704s, <span
     2006style='mso-spacerun:yes'>   </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>
     2007
     2008<p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family:
     2009"Courier New"'>wRp</span></span></span><span style='font-family:"Courier New"'>
     2010=<span style='mso-spacerun:yes'>    </span>4.78%, chi**2 =<span
     2011style='mso-spacerun:yes'>      </span>8544.01, reduced chi**2 =<span
     2012style='mso-spacerun:yes'>   </span>3.22<o:p></o:p></span></p>
     2013
     2014<p class=MsoNormal><span style='font-family:"Courier New"'>
     2015<o:p></o:p></span></p>
     2016
     2017<p class=MsoNormal><span style='font-family:"Courier New"'>Atoms:<o:p></o:p></span></p>
     2018
     2019<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2020style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
     2021style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
     2022</span>y<span style='mso-spacerun:yes'>         </span>z<span
     2023style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
     2024style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><o:p></o:p></span></p>
     2025
     2026<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
     2027
     2028<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2029style='mso-spacerun:yes'>   </span><span class=GramE>Y(</span>1)<span
     2030style='mso-spacerun:yes'>      </span>Y:<o:p></o:p></span></p>
     2031
     2032<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2033style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2034style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
     2035</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
     2036style='mso-spacerun:yes'>   </span>1.000 0.00532<o:p></o:p></span></p>
     2037
     2038<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2039style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2040style='mso-spacerun:yes'>   </span>:<span
     2041style='mso-spacerun:yes'>                                       </span>0.00032<o:p></o:p></span></p>
     2042
     2043<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2044style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>2)<span
     2045style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
     2046
     2047<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2048style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2049style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
     2050</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
     2051style='mso-spacerun:yes'>   </span>0.574 0.00421<o:p></o:p></span></p>
     2052
     2053<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2054style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2055style='mso-spacerun:yes'>   </span>:<span
     2056style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
     2057
     2058<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2059style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>3)<span
     2060style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
     2061
     2062<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2063style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2064style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
     2065</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
     2066style='mso-spacerun:yes'>   </span>0.426 0.00421<o:p></o:p></span></p>
     2067
     2068<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2069style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2070style='mso-spacerun:yes'>   </span>:<span
     2071style='mso-spacerun:yes'>                                 </span>0.008 0.00055<o:p></o:p></span></p>
     2072
     2073<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2074style='mso-spacerun:yes'>  </span><span class=GramE>Al(</span>4)<span
     2075style='mso-spacerun:yes'>     </span>Al:<o:p></o:p></span></p>
     2076
     2077<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2078style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2079style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
     2080</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
     2081style='mso-spacerun:yes'>   </span>0.702 0.00072<o:p></o:p></span></p>
     2082
     2083<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2084style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2085style='mso-spacerun:yes'>   </span>:<span
     2086style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
     2087
     2088<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2089style='mso-spacerun:yes'>  </span><span class=GramE>Fe(</span>5)<span
     2090style='mso-spacerun:yes'>     </span>Fe:<o:p></o:p></span></p>
     2091
     2092<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2093style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2094style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
     2095</span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
     2096style='mso-spacerun:yes'>   </span>0.298 0.00072<o:p></o:p></span></p>
     2097
     2098<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2099style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2100style='mso-spacerun:yes'>   </span>:<span
     2101style='mso-spacerun:yes'>                                 </span>0.007 0.00068<o:p></o:p></span></p>
     2102
     2103<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2104style='mso-spacerun:yes'>   </span><span class=GramE>O(</span>6)<span
     2105style='mso-spacerun:yes'>      </span>O:<o:p></o:p></span></p>
     2106
     2107<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2108style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2109style='mso-spacerun:yes'>  </span>-0.02938<span style='mso-spacerun:yes'>  
     2110</span>0.05390<span style='mso-spacerun:yes'>   </span>0.15065<span
     2111style='mso-spacerun:yes'>   </span>1.000 0.00595<o:p></o:p></span></p>
     2112
     2113<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2114style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2115style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2116</span>0.00005<span style='mso-spacerun:yes'>   </span>0.00006<span
     2117style='mso-spacerun:yes'>   </span>0.00006<span
     2118style='mso-spacerun:yes'>         </span>0.00024<o:p></o:p></span></p>
     2119
     2120<p class=MsoNormal><span style='font-family:"Courier New"'>
     2121<o:p></o:p></span></p>
     2122
     2123<p class=MsoNormal><span style='font-family:"Courier New"'>Sample Parameters:<o:p></o:p></span></p>
     2124
     2125<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2126style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2127style='mso-spacerun:yes'>         </span>Scale<span
     2128style='mso-spacerun:yes'>    </span>Absorption<span
     2129style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceX</span><span
     2130style='mso-spacerun:yes'>     </span><span class=SpellE>DisplaceY</span><o:p></o:p></span></p>
     2131
     2132<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2133style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2134style='mso-spacerun:yes'>      </span>609.0600<span
     2135style='mso-spacerun:yes'>        </span>0.0000<span
     2136style='mso-spacerun:yes'>      </span>459.5009<span
     2137style='mso-spacerun:yes'>    </span>-4053.6717<o:p></o:p></span></p>
     2138
     2139<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2140style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2141style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
     2142</span>3.1816<span style='mso-spacerun:yes'>                    
     2143</span>52.8438<span style='mso-spacerun:yes'>      </span>116.3967<o:p></o:p></span></p>
     2144
     2145<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2146
     2147<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2148style='mso-spacerun:yes'> </span>Instrument Parameters:<o:p></o:p></span></p>
     2149
     2150<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2151style='mso-spacerun:yes'> </span><span class=GramE>names :</span><span
     2152style='mso-spacerun:yes'>         </span>Lam<span
     2153style='mso-spacerun:yes'>        </span>Zero<span style='mso-spacerun:yes'>   
     2154</span><span class=SpellE>Polariz</span>.<span
     2155style='mso-spacerun:yes'>           </span>U<span
     2156style='mso-spacerun:yes'>           </span>V<span
     2157style='mso-spacerun:yes'>           </span>W<o:p></o:p></span></p>
     2158
     2159<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2160style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
     2161style='mso-spacerun:yes'>    </span>1.909000<span style='mso-spacerun:yes'>  
     2162</span>-0.199110<span style='mso-spacerun:yes'>    </span>0.000000<span
     2163style='mso-spacerun:yes'>  </span>283.626148 -677.650574<span
     2164style='mso-spacerun:yes'>  </span>606.542065<o:p></o:p></span></p>
     2165
     2166<p class=MsoNormal><span style='font-family:"Courier New"'><span
     2167style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
     2168style='mso-spacerun:yes'>   </span>:<span
     2169style='mso-spacerun:yes'>                </span>0.005497<span
     2170style='mso-spacerun:yes'>                </span>3.956233<span
     2171style='mso-spacerun:yes'>    </span>9.461548<span style='mso-spacerun:yes'>   
     2172</span>5.438615<o:p></o:p></span></p>
     2173
     2174<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2175
     2176<p class=MsoNormal>A useful display to examine is given by selecting Covariance
     2177in the GSAS-II data tree</p>
     2178
     2179<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2180
     2181<p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2182 id="Picture_x0020_23" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
     2183 height:450pt;visibility:visible;mso-wrap-style:square'>
     2184 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image021.png" o:title=""/>
     2185</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     2186src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span
     2187style='font-family:"Courier New"'><o:p></o:p></span></p>
     2188
     2189<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     2190
     2191<p class=MsoNormal>This is a graphical rendering of the variance covariance
     2192matrix from the last refinement. This matrix is symmetric about the diagonal;
     2193moving your cursor about it will display parameter names, values and <span
     2194class=SpellE>esds</span> on the diagonal and the covariance between a pair of
     2195parameters off the diagonal. Intense red or green indicates high covariance
     2196(green for + and red for -) and yellow is for close to zero covariance. High <span
     2197class=SpellE>covariances</span> naturally occur for profile coefficients and
     2198for background parameters. You can change the color scheme, the default is <span
     2199class=SpellE>RdYlGn</span>. If during the course of one of your refinements you
     2200see white bands in this display: that is the signature of some singularities in
     2201your refinement. The offending parameter(s) should not be refined
     2202independently; perhaps a constraint/equivalence is needed.<o:p></o:p></p>
    15302203
    15312204</div>
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