Changeset 2388


Ignore:
Timestamp:
Jul 28, 2016 2:17:38 PM (5 years ago)
Author:
vondreele
Message:
 
File:
1 edited

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  • Tutorials/CWNeutron/Neutron CW Powder Data.htm

    r1745 r2388  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>15</o:Revision>
     25  <o:Revision>16</o:Revision>
    2626  <o:TotalTime>730</o:TotalTime>
    2727  <o:Created>2012-05-06T20:38:00Z</o:Created>
    28   <o:LastSaved>2015-03-20T13:32:00Z</o:LastSaved>
     28  <o:LastSaved>2016-07-28T18:40:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>2009</o:Words>
    31   <o:Characters>11453</o:Characters>
     30  <o:Words>2008</o:Words>
     31  <o:Characters>11449</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>95</o:Lines>
    3434  <o:Paragraphs>26</o:Paragraphs>
    35   <o:CharactersWithSpaces>13436</o:CharactersWithSpaces>
    36   <o:Version>15.00</o:Version>
     35  <o:CharactersWithSpaces>13431</o:CharactersWithSpaces>
     36  <o:Version>16.00</o:Version>
    3737 </o:DocumentProperties>
    3838 <o:OfficeDocumentSettings>
     
    4545<!--[if gte mso 9]><xml>
    4646 <w:WordDocument>
    47   <w:Zoom>116</w:Zoom>
    4847  <w:SpellingState>Clean</w:SpellingState>
    4948  <w:GrammarState>Clean</w:GrammarState>
     
    662661        mso-font-charset:1;
    663662        mso-generic-font-family:roman;
    664         mso-font-format:other;
    665663        mso-font-pitch:variable;
    666664        mso-font-signature:0 0 0 0 0 0;}
     
    10381036        mso-hansi-font-family:"Courier New";
    10391037        mso-bidi-font-family:"Courier New";}
     1038p.msonormal0, li.msonormal0, div.msonormal0
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     1040        mso-style-noshow:yes;
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     1043        mso-margin-top-alt:auto;
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     1045        mso-margin-bottom-alt:auto;
     1046        margin-left:0in;
     1047        mso-pagination:widow-orphan;
     1048        font-size:12.0pt;
     1049        font-family:"Times New Roman",serif;
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    10401052span.DocumentMapChar
    10411053        {mso-style-name:"Document Map Char";
     
    13001312
    13011313<p class=MsoNormal>In this tutorial you will refine the structure of yttrium
    1302 iron/aluminum garnet using constant wavelength neutron data. The structure is
    1303 cubic with four different atomic sites two of which are occupied by both iron
    1304 and aluminum. The data was taken on the D1a powder diffractometer at the ILL,
     1314iron/aluminum garnet using constant wavelength neutron data. The structure is cubic
     1315with four different atomic sites two of which are occupied by both iron and
     1316aluminum. The data was taken on the D1a powder diffractometer at the ILL,
    13051317Grenoble, France using 1.909Å wavelength neutrons.</p>
    13061318
     
    13261338Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    13271339in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    1328 style='mso-spacerun:yes'>  </span>Change the file directory to <b
    1329 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1330 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1331 Calibri;mso-bidi-theme-font:minor-latin'>exercises/<span class=SpellE>CWNeutron</span></span></b><span
     1340style='mso-spacerun:yes'>  </span>Change the file directory to <span
     1341class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1342"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1343minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b
     1344style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1345mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1346Calibri;mso-bidi-theme-font:minor-latin'>/data</span></b><span
    13321347style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13331348mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    13341349minor-latin'> to find the file; you will need to change the file type to <b
    1335 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
    1336 file.</span></p>
     1350style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b>
     1351to find the desired file.</span></p>
    13371352
    13381353<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
     
    13481363mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    13491364Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1350 Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1351 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1352 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1353 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1354 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1355 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1356 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1357 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1358 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1359 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
    1360 proceed.</p>
     1365Dialog box asking <b style='mso-bidi-font-weight:normal'><span
     1366style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1367mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1368minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1369normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1370minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1371mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
    13611372
    13621373<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
     
    17581769
    17591770<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1760  id="Picture_x0020_6" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    1761  height:195pt;visibility:visible;mso-wrap-style:square'>
     1771 id="_x0000_i1042" type="#_x0000_t75" style='width:525pt;height:195pt;
     1772 visibility:visible;mso-wrap-style:square'>
    17621773 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/>
    17631774</v:shape><![endif]--><![if !vml]><img width=700 height=260
    1764 src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1775src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="_x0000_i1042"><![endif]></span></p>
    17651776
    17661777<p class=MsoNormal>Then for each atom to be inserted, double click on the “<b
     
    17741785
    17751786<p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1776  id="_x0000_i1041" type="#_x0000_t75" style='width:582pt;height:208.5pt;
    1777  visibility:visible;mso-wrap-style:square'>
     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'>
    17781789 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/>
    17791790</v:shape><![endif]--><![if !vml]><img width=776 height=278
    1780 src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="_x0000_i1041"><![endif]></span></p>
     1791src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17811792
    17821793<p class=MsoNormal>Each element has a small pull down selection for the
     
    18611872src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    18621873
    1863 <p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span
    1864 class=SpellE>Rwp</span> ~33%) and details can be found in the <span
    1865 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1866 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1867 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span>
    1868 file. What appears to be in error includes some structural features (I’d first
    1869 suspect site fractions for the Fe/Al sites) and something about the peak
    1870 positions (lattice parameter). We can introduce all these parameters now.</p>
     1874<p class=MsoNormal>shows a pretty poor fit (<span class=SpellE>Rwp</span> ~33%)
     1875and details can be found in the <span class=SpellE><b style='mso-bidi-font-weight:
     1876normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1877minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1878mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> file. What appears
     1879to be in error includes some structural features (I’d first suspect site
     1880fractions for the Fe/Al sites) and something about the peak positions (lattice
     1881parameter). We can introduce all these parameters now.</p>
    18711882
    18721883<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span
     
    19111922src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    19121923
    1913 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
    1914 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1915 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1916 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:1 for Fe(2)
     1924<p class=MsoListParagraphCxSpMiddle>select <span class=GramE><b
     1925style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1926mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1927Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
     1928style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1929mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1930Calibri;mso-bidi-theme-font:minor-latin'>AUiso:1 for Fe(2)
    19171931</span></b> and
    19181932press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    19281942src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    19291943
    1930 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b
    1931 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1932 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1933 Calibri;mso-bidi-theme-font:minor-latin'>0::AUiso:2 for Al(3)</span></b> and
    1934 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1935 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1936 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the first
    1937 equivalence you need between the Fe and Al atoms that occupy the atom site at 0<span
    1938 class=GramE>,0,0</span> in the cell. This shows up in the <b style='mso-bidi-font-weight:
     1944<p class=MsoListParagraphCxSpMiddle>select <span class=GramE><b
     1945style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1946mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1947Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
     1948style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1949mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1950Calibri;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;
     1952mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1953Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. That will form the
     1954first equivalence you need between the Fe and Al atoms that occupy the atom
     1955site at 0,0,0 in the cell. This shows up in the <b style='mso-bidi-font-weight:
    19391956normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19401957minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     
    19661983mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19671984Calibri;mso-bidi-theme-font:minor-latin'>Phase Constraints</span></b> tab. A
    1968 now familiar window will appear; select <b style='mso-bidi-font-weight:normal'><span
    1969 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1970 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1971 minor-latin'>0:<span class=GramE>:Afrac:1</span> for Fe(2)</span></b> and press
    1972 OK. Again you will see the same second window; select <b style='mso-bidi-font-weight:
     1985now familiar window will appear; select <span class=GramE><b style='mso-bidi-font-weight:
    19731986normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19741987minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1975 mso-bidi-theme-font:minor-latin'>0:<span class=GramE>:Afrac:2</span> for Al(3)</span></b>
    1976 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1988mso-bidi-theme-font:minor-latin'>0::</span></b></span><b style='mso-bidi-font-weight:
     1989normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1990minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1991mso-bidi-theme-font:minor-latin'>Afrac:1 for Fe(2)</span></b> and press OK.
     1992Again you will see the same second window; select <span class=GramE><b
     1993style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1994mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1995Calibri;mso-bidi-theme-font:minor-latin'>0::</span></b></span><b
     1996style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1997mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1998Calibri;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;
    19772000mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    19782001Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b
     
    19972020
    19982021<p class=MsoListParagraphCxSpMiddle>This process set the
    1999 equivalences/constraints for the two Fe/Al sites in the garnet so that refinement
    2000 of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2022equivalences/constraints for the two Fe/Al sites in the garnet so that
     2023refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    20012024style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20022025mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    20112034style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20122035mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2013 minor-latin'>p<span class=GramE>:h:name:num</span></span></b> where <b
    2014 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2015 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2016 Calibri;mso-bidi-theme-font:minor-latin'>p</span></b> is a phase number, <b
    2017 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2018 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2019 Calibri;mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
     2036minor-latin'>p:h:name:num</span></b> where <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-font-family:Calibri;mso-bidi-theme-font:
     2039minor-latin'>p</span></b> is a phase number, <b style='mso-bidi-font-weight:
     2040normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2041minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2042mso-bidi-theme-font:minor-latin'>h</span></b> is a histogram number, <b
    20202043style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20212044mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     
    21202143<p class=MsoNormal>There appears to be some differences in peak intensities and
    21212144an interesting offset at the low end of the pattern. Let us add the remaining
    2122 atom parameters (<span class=SpellE>Uiso</span> for each and the <span
    2123 class=GramE>O(</span>xyz) parameters. Go to <b style='mso-bidi-font-weight:
     2145atom parameters (<span class=SpellE>Uiso</span> for each and the O(xyz)
     2146parameters. Go to <b style='mso-bidi-font-weight:normal'><span
     2147style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2148mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2149minor-latin'>Phases/garnet</span></b> and select the <b style='mso-bidi-font-weight:
    21242150normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21252151minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2126 mso-bidi-theme-font:minor-latin'>Phases/garnet</span></b> and select the <b
    2127 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2128 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2129 Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
     2152mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p>
    21302153
    21312154<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21602183src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    21612184
    2162 <p class=MsoNormal><span class=GramE>when</span> done. Now you can do your
    2163 third Rietveld refinement; select <b style='mso-bidi-font-weight:normal'><span
    2164 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2165 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2166 minor-latin'>Calculate/Refine</span></b>. The resulting fit is</p>
     2185<p class=MsoNormal>when done. Now you can do your third Rietveld refinement;
     2186select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2187mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2188Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>. The
     2189resulting fit is</p>
    21672190
    21682191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21732196src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    21742197
    2175 <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> ~10%.
    2176 There is still an apparent peak offset at the ends of the pattern and perhaps
    2177 some misfit of the peak widths.</p>
     2198<p class=MsoNormal>with <span class=SpellE>Rwp</span> ~10%. There is still an
     2199apparent peak offset at the ends of the pattern and perhaps some misfit of the
     2200peak widths.</p>
    21782201
    21792202<p class=MsoNormal>The latter are determined by the U, V &amp; W parameters
     
    21842207Go there and select their <b style='mso-bidi-font-weight:normal'><span
    21852208style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2186 mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>flags</span>.
    2187 Next go to <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2188 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2189 minor-latin'>Sample Parameters</span></b>.</p>
     2209mso-hansi-theme-font:minor-latin'>Refine?</span></b> flags. Next go to <b
     2210style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2211mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Sample
     2212Parameters</span></b>.</p>
    21902213
    21912214<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22072230style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22082231mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2209 Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is correct;
    2210 enter 650 for that value. Now you can do another Rietveld refinement; the fit</p>
     2232Calibri;mso-bidi-theme-font:minor-latin'>Goniometer radius</span></b> is
     2233correct; enter 650 for that value. Now you can do another Rietveld refinement;
     2234the fit</p>
    22112235
    22122236<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22172241src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
    22182242
    2219 <p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span
    2220 class=SpellE>Rwp</span> = 5.18%. You can look at the <span class=SpellE><b
    2221 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2222 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    2223 Calibri;mso-bidi-theme-font:minor-latin'>YAG.lst</span></b></span> output file
    2224 for all the parameters and their respective <span class=SpellE>esds</span>.
    2225 I’ve pasted some of my results in below for you to compare.</p>
     2243<p class=MsoNormal>is nearly perfect! <span class=SpellE>Rwp</span> = 5.18%.
     2244You can look at the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2245style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2246mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     2247minor-latin'>YAG.lst</span></b></span> output file for all the parameters and
     2248their respective <span class=SpellE>esds</span>. I’ve pasted some of my results
     2249in below for you to compare.</p>
    22262250
    22272251<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement
     
    22422266
    22432267<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2244 style='mso-spacerun:yes'> </span><span class=SpellE><span class=GramE>wR</span></span>
    2245 =<span style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
     2268style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span
     2269style='mso-spacerun:yes'>    </span>5.18%, chi**2 =<span
    22462270style='mso-spacerun:yes'>      </span>10072.9, reduced chi**2 =<span
    22472271style='mso-spacerun:yes'>   </span>3.79<o:p></o:p></span></p>
     
    22712295
    22722296<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2273 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2274 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
    2275 </span>0.0006<span style='mso-spacerun:yes'>         </span>0.0007<span
     2297style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2298style='mso-spacerun:yes'>  </span>:</span><span
     2299style='mso-spacerun:yes'>         </span>0.0006<span
     2300style='mso-spacerun:yes'>         </span>0.0007<span
    22762301style='mso-spacerun:yes'>         </span>0.0000<span
    2277 style='mso-spacerun:yes'>         </span>0.0127<span
    2278 style='mso-spacerun:yes'>         </span>0.0104<o:p></o:p></span></p>
     2302style='mso-spacerun:yes'>        </span><span
     2303style='mso-spacerun:yes'> </span>0.0127<span style='mso-spacerun:yes'>        
     2304</span>0.0104<o:p></o:p></span></p>
    22792305
    22802306<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
     
    23002326
    23012327<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2302 style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
    2303 style='mso-spacerun:yes'>    </span>0.006738782<span
    2304 style='mso-spacerun:yes'>    </span>0.006738782<span
     2328style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>   
     2329</span>0.006738782<span style='mso-spacerun:yes'>    </span>0.006738782<span
    23052330style='mso-spacerun:yes'>    </span>0.006738782<span
    23062331style='mso-spacerun:yes'>    </span>0.000000000<span
     
    23292354
    23302355<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2331 style='mso-spacerun:yes'>  </span><span class=GramE>values</span>:<span
    2332 style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>  
     2356style='mso-spacerun:yes'>  </span>values:<span style='mso-spacerun:yes'>  
    23332357</span>12.181739<span style='mso-spacerun:yes'>   </span>12.181739<span
    2334 style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>    
     2358style='mso-spacerun:yes'>   </span>12.181739<span style='mso-spacerun:yes'>    
    23352359</span>90.0000<span style='mso-spacerun:yes'>     </span>90.0000<span
    2336 style='mso-spacerun:yes'>    </span>1807.706<o:p></o:p></span></p>
     2360style='mso-spacerun:yes'>     </span>90.0000<span style='mso-spacerun:yes'>   
     2361</span>1807.706<o:p></o:p></span></p>
    23372362
    23382363<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    23492374
    23502375<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2351 style='mso-spacerun:yes'>   </span><span class=GramE>name</span><span
    2352 style='mso-spacerun:yes'>      </span>x<span style='mso-spacerun:yes'>        
    2353 </span>y<span style='mso-spacerun:yes'>         </span>z<span
    2354 style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
    2355 style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><span
    2356 style='mso-spacerun:yes'>     </span>U11<span style='mso-spacerun:yes'>    
    2357 </span>U22<span style='mso-spacerun:yes'>     </span>U33<span
    2358 style='mso-spacerun:yes'>     </span>U12<span style='mso-spacerun:yes'>    
    2359 </span>U13<span style='mso-spacerun:yes'>     </span>U23<o:p></o:p></span></p>
     2376style='mso-spacerun:yes'>   </span>name<span style='mso-spacerun:yes'>     
     2377</span>x<span style='mso-spacerun:yes'>         </span>y<span
     2378style='mso-spacerun:yes'>         </span>z<span style='mso-spacerun:yes'>     
     2379</span><span class=SpellE>frac</span><span style='mso-spacerun:yes'>   </span><span
     2380class=SpellE>Uiso</span><span style='mso-spacerun:yes'>     </span>U11<span
     2381style='mso-spacerun:yes'>     </span>U22<span style='mso-spacerun:yes'>    
     2382</span>U33<span style='mso-spacerun:yes'>     </span>U12<span
     2383style='mso-spacerun:yes'>     </span>U13<span style='mso-spacerun:yes'>    
     2384</span>U23<o:p></o:p></span></p>
    23602385
    23612386<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p>
     
    23662391
    23672392<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2368 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2369 style='mso-spacerun:yes'>   </span>0.12500<span style='mso-spacerun:yes'>  
    2370 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
    2371 style='mso-spacerun:yes'>   </span>1.000 0.00442<o:p></o:p></span></p>
    2372 
    2373 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2374 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2375 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>     </span><span
    2376 style='mso-spacerun:yes'>                                  </span>0.00035<o:p></o:p></span></p>
     2393style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2394</span>0.12500<span style='mso-spacerun:yes'>   </span>0.00000<span
     2395style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2396</span>1.000 0.00442<o:p></o:p></span></p>
     2397
     2398<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2399style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2400style='mso-spacerun:yes'>  </span>:</span><span
     2401style='mso-spacerun:yes'>              </span><span
     2402style='mso-spacerun:yes'>                         </span>0.00035<o:p></o:p></span></p>
    23772403
    23782404<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    23812407
    23822408<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2383 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2409style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2410</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
    23842411style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
    2385 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
    2386 style='mso-spacerun:yes'>   </span>0.577 0.00347<o:p></o:p></span></p>
    2387 
    2388 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2389 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2390 style='mso-spacerun:yes'>   </span>:<span
     2412</span>0.577 0.00347<o:p></o:p></span></p>
     2413
     2414<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2415style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2416style='mso-spacerun:yes'>  </span>:</span><span
    23912417style='mso-spacerun:yes'>                                 </span>0.009 0.00059<o:p></o:p></span></p>
    23922418
     
    23962422
    23972423<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2398 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
     2424style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2425</span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
    23992426style='mso-spacerun:yes'>   </span>0.00000<span style='mso-spacerun:yes'>  
    2400 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.00000<span
    2401 style='mso-spacerun:yes'>   </span>0.423 0.00347<o:p></o:p></span></p>
    2402 
    2403 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2404 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2405 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>        
    2406 </span><span style='mso-spacerun:yes'>                        </span>0.009
    2407 0.00059<o:p></o:p></span></p>
     2427</span>0.423 0.00347<o:p></o:p></span></p>
     2428
     2429<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2430style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2431style='mso-spacerun:yes'>  </span>:</span><span
     2432style='mso-spacerun:yes'>                  </span><span
     2433style='mso-spacerun:yes'>               </span>0.009 0.00059<o:p></o:p></span></p>
    24082434
    24092435<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    24122438
    24132439<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2414 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2415 style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
    2416 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
    2417 style='mso-spacerun:yes'>   </span>0.701-0.00041<o:p></o:p></span></p>
    2418 
    2419 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2420 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2421 style='mso-spacerun:yes'>   </span>:<span
     2440style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2441</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
     2442style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2443</span>0.701-0.00041<o:p></o:p></span></p>
     2444
     2445<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2446style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2447style='mso-spacerun:yes'>  </span>:</span><span
    24222448style='mso-spacerun:yes'>                                 </span>0.007 0.00074<o:p></o:p></span></p>
    24232449
     
    24272453
    24282454<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2429 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2430 style='mso-spacerun:yes'>   </span>0.37500<span style='mso-spacerun:yes'>  
    2431 </span>0.00000<span style='mso-spacerun:yes'>   </span>0.25000<span
    2432 style='mso-spacerun:yes'>   </span>0.299-0.00041<o:p></o:p></span></p>
    2433 
    2434 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2435 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2436 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>            
    2437 </span><span style='mso-spacerun:yes'>                    </span>0.007 0.00074<o:p></o:p></span></p>
     2455style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>  
     2456</span>0.37500<span style='mso-spacerun:yes'>   </span>0.00000<span
     2457style='mso-spacerun:yes'>   </span>0.25000<span style='mso-spacerun:yes'>  
     2458</span>0.299-0.00041<o:p></o:p></span></p>
     2459
     2460<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2461style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2462style='mso-spacerun:yes'>  </span>:</span><span
     2463style='mso-spacerun:yes'>                      </span><span
     2464style='mso-spacerun:yes'>           </span>0.007 0.00074<o:p></o:p></span></p>
    24382465
    24392466<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     
    24422469
    24432470<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2444 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2445 style='mso-spacerun:yes'>  </span>-0.02942<span style='mso-spacerun:yes'>  
    2446 </span>0.05390<span style='mso-spacerun:yes'>   </span>0.15059<span
    2447 style='mso-spacerun:yes'>   </span>1.000 0.00472<o:p></o:p></span></p>
    2448 
    2449 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2450 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2451 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
     2471style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 
     2472</span>-0.02942<span style='mso-spacerun:yes'>   </span>0.05390<span
     2473style='mso-spacerun:yes'>   </span>0.15059<span style='mso-spacerun:yes'>  
     2474</span>1.000 0.00472<o:p></o:p></span></p>
     2475
     2476<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2477style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2478style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>  
    24522479</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
    24532480style='mso-spacerun:yes'>   </span>0.00007<span
     
    25102537
    25112538<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2512 style='mso-spacerun:yes'> </span><span class=GramE>values</span>:<span
    2513 style='mso-spacerun:yes'>      </span>612.9203<span
    2514 style='mso-spacerun:yes'>        </span>0.0000<span
     2539style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'>     
     2540</span>612.9203<span style='mso-spacerun:yes'>        </span>0.0000<span
    25152541style='mso-spacerun:yes'>     </span>1242.4926<span
    25162542style='mso-spacerun:yes'>    </span>-2837.8867<o:p></o:p></span></p>
    25172543
    25182544<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2519 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2520 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    2521 </span>3.4719<span style='mso-spacerun:yes'>              </span><span
    2522 style='mso-spacerun:yes'>       </span>53.7322<span
     2545style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2546style='mso-spacerun:yes'>  </span>:</span><span
     2547style='mso-spacerun:yes'>        </span>3.4719<span
     2548style='mso-spacerun:yes'>                     </span>53.7322<span
    25232549style='mso-spacerun:yes'>      </span>117.5487<o:p></o:p></span></p>
    25242550
     
    25462572
    25472573<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2548 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2549 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    2550 </span><span
    2551 style='mso-spacerun:yes'>                                </span>4.221864<span
     2574style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2575style='mso-spacerun:yes'>  </span>:</span><span
     2576style='mso-spacerun:yes'>               </span><span
     2577style='mso-spacerun:yes'>                         </span>4.221864<span
    25522578style='mso-spacerun:yes'>   </span>10.112266<span style='mso-spacerun:yes'>   
    25532579</span>5.820126<span style='mso-spacerun:yes'>            </span><o:p></o:p></span></p>
     
    25692595
    25702596<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2571 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2572 style='mso-spacerun:yes'>   </span>:<span
     2597style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2598style='mso-spacerun:yes'>  </span>:</span><span
    25732599style='mso-spacerun:yes'>                </span>0.005984<o:p></o:p></span></p>
    25742600
     
    25812607<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    25822608style='mso-spacerun:yes'> </span><span class=GramE>value :</span><span
    2583 style='mso-spacerun:yes'>      </span>121.3 <span
    2584 style='mso-spacerun:yes'>   </span>-27.19<span style='mso-spacerun:yes'>    
    2585 </span>27.04<o:p></o:p></span></p>
    2586 
    2587 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
    2588 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    2589 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>    
     2609style='mso-spacerun:yes'>      </span>121.3<span style='mso-spacerun:yes'>   
     2610</span>-27.19<span style='mso-spacerun:yes'>     </span>27.04<o:p></o:p></span></p>
     2611
     2612<p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span
     2613style='mso-spacerun:yes'> </span>sig <span class=GramE><span
     2614style='mso-spacerun:yes'>  </span>:</span><span style='mso-spacerun:yes'>    
    25902615</span>0.2834<span style='mso-spacerun:yes'>     </span>0.537<span
    25912616style='mso-spacerun:yes'>    </span>0.9925<o:p></o:p></span></p>
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