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Tutorials/CWNeutron/Neutron CW Powder Data.htm (modified) (36 diffs)
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Tutorials/CWNeutron/Neutron CW Powder Data.htm
r1745 r2388 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision>1 5</o:Revision>25 <o:Revision>16</o:Revision> 26 26 <o:TotalTime>730</o:TotalTime> 27 27 <o:Created>2012-05-06T20:38:00Z</o:Created> 28 <o:LastSaved>201 5-03-20T13:32:00Z</o:LastSaved>28 <o:LastSaved>2016-07-28T18:40:00Z</o:LastSaved> 29 29 <o:Pages>1</o:Pages> 30 <o:Words>200 9</o:Words>31 <o:Characters>114 53</o:Characters>30 <o:Words>2008</o:Words> 31 <o:Characters>11449</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 33 <o:Lines>95</o:Lines> 34 34 <o:Paragraphs>26</o:Paragraphs> 35 <o:CharactersWithSpaces>1343 6</o:CharactersWithSpaces>36 <o:Version>1 5.00</o:Version>35 <o:CharactersWithSpaces>13431</o:CharactersWithSpaces> 36 <o:Version>16.00</o:Version> 37 37 </o:DocumentProperties> 38 38 <o:OfficeDocumentSettings> … … 45 45 <!--[if gte mso 9]><xml> 46 46 <w:WordDocument> 47 <w:Zoom>116</w:Zoom>48 47 <w:SpellingState>Clean</w:SpellingState> 49 48 <w:GrammarState>Clean</w:GrammarState> … … 662 661 mso-font-charset:1; 663 662 mso-generic-font-family:roman; 664 mso-font-format:other;665 663 mso-font-pitch:variable; 666 664 mso-font-signature:0 0 0 0 0 0;} … … 1038 1036 mso-hansi-font-family:"Courier New"; 1039 1037 mso-bidi-font-family:"Courier New";} 1038 p.msonormal0, li.msonormal0, div.msonormal0 1039 {mso-style-name:msonormal; 1040 mso-style-noshow:yes; 1041 mso-style-priority:99; 1042 mso-style-unhide:no; 1043 mso-margin-top-alt:auto; 1044 margin-right:0in; 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; 1050 mso-fareast-font-family:"Times New Roman"; 1051 mso-fareast-theme-font:minor-fareast;} 1040 1052 span.DocumentMapChar 1041 1053 {mso-style-name:"Document Map Char"; … … 1300 1312 1301 1313 <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 a nd aluminum. The data was taken on the D1a powder diffractometer at the ILL,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, 1305 1317 Grenoble, France using 1.909Å wavelength neutrons.</p> 1306 1318 … … 1326 1338 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles 1327 1339 in 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 1340 style='mso-spacerun:yes'> </span>Change the file directory to <span 1341 class=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: 1343 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>CWNeutron</span></b></span><b 1344 style='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 1332 1347 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1333 1348 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1334 1349 minor-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 desired1336 file.</span></p>1350 style='mso-bidi-font-weight:normal'>All files (<span class=GramE>*.*</span>)</b> 1351 to find the desired file.</span></p> 1337 1352 1338 1353 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span … … 1348 1363 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1349 1364 Calibri;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> 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> 1361 1372 1362 1373 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span … … 1758 1769 1759 1770 <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'> 1762 1773 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image005.png" o:title=""/> 1763 1774 </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>1775 src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="_x0000_i1042"><![endif]></span></p> 1765 1776 1766 1777 <p class=MsoNormal>Then for each atom to be inserted, double click on the <b … … 1774 1785 1775 1786 <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'> 1778 1789 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image006.png" o:title=""/> 1779 1790 </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>1791 src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_6"><![endif]></span></p> 1781 1792 1782 1793 <p class=MsoNormal>Each element has a small pull down selection for the … … 1861 1872 src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p> 1862 1873 1863 <p class=MsoNormal> <span class=GramE>shows</span> a pretty poor fit (<span1864 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 m inor-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 (Id first 1869 suspect site fractions for the Fe/Al sites) and something about the peak 1870 p ositions (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%) 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 (Id 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> 1871 1882 1872 1883 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span … … 1911 1922 src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_31"><![endif]></span></p> 1912 1923 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 1925 style='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 1928 style='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) 1917 1931 </span></b> and 1918 1932 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; … … 1928 1942 src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_32"><![endif]></span></p> 1929 1943 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 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: 1939 1956 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1940 1957 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri; … … 1966 1983 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1967 1984 Calibri;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: 1985 now familiar window will appear; select <span class=GramE><b style='mso-bidi-font-weight: 1973 1986 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 1974 1987 minor-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; 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; 1977 2000 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: 1978 2001 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. Do the same thing for <b … … 1997 2020 1998 2021 <p class=MsoListParagraphCxSpMiddle>This process set the 1999 equivalences/constraints for the two Fe/Al sites in the garnet so that refinement2000 of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span2022 equivalences/constraints for the two Fe/Al sites in the garnet so that 2023 refinement of <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 2001 2024 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2002 2025 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: … … 2011 2034 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 2012 2035 mso-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 <b2014 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 m so-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, <b2036 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: 2039 minor-latin'>p</span></b> is a phase number, <b style='mso-bidi-font-weight: 2040 normal'><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 2020 2043 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2021 2044 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: … … 2120 2143 <p class=MsoNormal>There appears to be some differences in peak intensities and 2121 2144 an 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: 2145 atom parameters (<span class=SpellE>Uiso</span> for each and the O(xyz) 2146 parameters. Go to <b style='mso-bidi-font-weight:normal'><span 2147 style='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: 2124 2150 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font: 2125 2151 minor-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> 2152 mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p> 2130 2153 2131 2154 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2160 2183 src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_39"><![endif]></span></p> 2161 2184 2162 <p class=MsoNormal> <span class=GramE>when</span> done. Now you can do your2163 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>. Theresulting fit is</p>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> 2167 2190 2168 2191 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2173 2196 src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_40"><![endif]></span></p> 2174 2197 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 thepeak widths.</p>2198 <p class=MsoNormal>with <span class=SpellE>Rwp</span> ~10%. There is still an 2199 apparent peak offset at the ends of the pattern and perhaps some misfit of the 2200 peak widths.</p> 2178 2201 2179 2202 <p class=MsoNormal>The latter are determined by the U, V & W parameters … … 2184 2207 Go there and select their <b style='mso-bidi-font-weight:normal'><span 2185 2208 style='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'>SampleParameters</span></b>.</p>2209 mso-hansi-theme-font:minor-latin'>Refine?</span></b> flags. Next go to <b 2210 style='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> 2190 2213 2191 2214 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2207 2230 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 2208 2231 mso-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> 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> 2211 2235 2212 2236 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2217 2241 src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_42"><![endif]></span></p> 2218 2242 2219 <p class=MsoNormal> <span class=GramE>is</span> nearly perfect! <span2220 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 Ive pasted some of my resultsin below for you to compare.</p>2243 <p class=MsoNormal>is nearly perfect! <span class=SpellE>Rwp</span> = 5.18%. 2244 You can look at the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 2245 style='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>. Ive pasted some of my results 2249 in below for you to compare.</p> 2226 2250 2227 2251 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>Refinement … … 2242 2266 2243 2267 <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 =<spanstyle='mso-spacerun:yes'> </span>5.18%, chi**2 =<span2268 style='mso-spacerun:yes'> </span><span class=SpellE>wR</span> =<span 2269 style='mso-spacerun:yes'> </span>5.18%, chi**2 =<span 2246 2270 style='mso-spacerun:yes'> </span>10072.9, reduced chi**2 =<span 2247 2271 style='mso-spacerun:yes'> </span>3.79<o:p></o:p></span></p> … … 2271 2295 2272 2296 <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 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 2276 2301 style='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> 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> 2279 2305 2280 2306 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><o:p> </o:p></span></p> … … 2300 2326 2301 2327 <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 2328 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2329 </span>0.006738782<span style='mso-spacerun:yes'> </span>0.006738782<span 2305 2330 style='mso-spacerun:yes'> </span>0.006738782<span 2306 2331 style='mso-spacerun:yes'> </span>0.000000000<span … … 2329 2354 2330 2355 <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'> 2356 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2333 2357 </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'>2358 style='mso-spacerun:yes'> </span>12.181739<span style='mso-spacerun:yes'> 2335 2359 </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> 2360 style='mso-spacerun:yes'> </span>90.0000<span style='mso-spacerun:yes'> 2361 </span>1807.706<o:p></o:p></span></p> 2337 2362 2338 2363 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span … … 2349 2374 2350 2375 <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><span2352 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><span2355 style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><span2356 style='mso-spacerun:yes'> </span>U 11<span style='mso-spacerun:yes'>2357 </span>U 22<span style='mso-spacerun:yes'> </span>U33<span2358 style='mso-spacerun:yes'> </span>U1 2<span style='mso-spacerun:yes'>2359 </span>U 13<span style='mso-spacerun:yes'> </span>U23<o:p></o:p></span></p>2376 style='mso-spacerun:yes'> </span>name<span style='mso-spacerun:yes'> 2377 </span>x<span style='mso-spacerun:yes'> </span>y<span 2378 style='mso-spacerun:yes'> </span>z<span style='mso-spacerun:yes'> 2379 </span><span class=SpellE>frac</span><span style='mso-spacerun:yes'> </span><span 2380 class=SpellE>Uiso</span><span style='mso-spacerun:yes'> </span>U11<span 2381 style='mso-spacerun:yes'> </span>U22<span style='mso-spacerun:yes'> 2382 </span>U33<span style='mso-spacerun:yes'> </span>U12<span 2383 style='mso-spacerun:yes'> </span>U13<span style='mso-spacerun:yes'> 2384 </span>U23<o:p></o:p></span></p> 2360 2385 2361 2386 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'>---------------------------------------------------------------------------------------------------------------------------------------<o:p></o:p></span></p> … … 2366 2391 2367 2392 <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> 2393 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2394 </span>0.12500<span style='mso-spacerun:yes'> </span>0.00000<span 2395 style='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 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> 2377 2403 2378 2404 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span … … 2381 2407 2382 2408 <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 2409 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2410 </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span 2384 2411 style='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 2415 style='mso-spacerun:yes'> </span>sig <span class=GramE><span 2416 style='mso-spacerun:yes'> </span>:</span><span 2391 2417 style='mso-spacerun:yes'> </span>0.009 0.00059<o:p></o:p></span></p> 2392 2418 … … 2396 2422 2397 2423 <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 2424 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2425 </span>0.00000<span style='mso-spacerun:yes'> </span>0.00000<span 2399 2426 style='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 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> 2408 2434 2409 2435 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span … … 2412 2438 2413 2439 <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>:<span2415 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><span2421 style='mso-spacerun:yes'> </span>:<span2440 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2441 </span>0.37500<span style='mso-spacerun:yes'> </span>0.00000<span 2442 style='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 2446 style='mso-spacerun:yes'> </span>sig <span class=GramE><span 2447 style='mso-spacerun:yes'> </span>:</span><span 2422 2448 style='mso-spacerun:yes'> </span>0.007 0.00074<o:p></o:p></span></p> 2423 2449 … … 2427 2453 2428 2454 <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> 2455 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2456 </span>0.37500<span style='mso-spacerun:yes'> </span>0.00000<span 2457 style='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 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> 2438 2465 2439 2466 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span … … 2442 2469 2443 2470 <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>:<span2445 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><span2451 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'>2471 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2472 </span>-0.02942<span style='mso-spacerun:yes'> </span>0.05390<span 2473 style='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 2477 style='mso-spacerun:yes'> </span>sig <span class=GramE><span 2478 style='mso-spacerun:yes'> </span>:</span><span style='mso-spacerun:yes'> 2452 2479 </span>0.00006<span style='mso-spacerun:yes'> </span>0.00006<span 2453 2480 style='mso-spacerun:yes'> </span>0.00007<span … … 2510 2537 2511 2538 <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 2539 style='mso-spacerun:yes'> </span>values:<span style='mso-spacerun:yes'> 2540 </span>612.9203<span style='mso-spacerun:yes'> </span>0.0000<span 2515 2541 style='mso-spacerun:yes'> </span>1242.4926<span 2516 2542 style='mso-spacerun:yes'> </span>-2837.8867<o:p></o:p></span></p> 2517 2543 2518 2544 <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><span2520 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'>2521 </span>3.4719<span style='mso-spacerun:yes'> </span><span2522 style='mso-spacerun:yes'> </span>53.7322<span2545 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 2523 2549 style='mso-spacerun:yes'> </span>117.5487<o:p></o:p></span></p> 2524 2550 … … 2546 2572 2547 2573 <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><span2549 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'>2550 </span><span2551 style='mso-spacerun:yes'> 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 2552 2578 style='mso-spacerun:yes'> </span>10.112266<span style='mso-spacerun:yes'> 2553 2579 </span>5.820126<span style='mso-spacerun:yes'> </span><o:p></o:p></span></p> … … 2569 2595 2570 2596 <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><span2572 style='mso-spacerun:yes'> </span>:<span2597 style='mso-spacerun:yes'> </span>sig <span class=GramE><span 2598 style='mso-spacerun:yes'> </span>:</span><span 2573 2599 style='mso-spacerun:yes'> </span>0.005984<o:p></o:p></span></p> 2574 2600 … … 2581 2607 <p class=MsoNormal><span style='font-size:9.0pt;font-family:"Courier New"'><span 2582 2608 style='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'> 2609 style='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 2613 style='mso-spacerun:yes'> </span>sig <span class=GramE><span 2614 style='mso-spacerun:yes'> </span>:</span><span style='mso-spacerun:yes'> 2590 2615 </span>0.2834<span style='mso-spacerun:yes'> </span>0.537<span 2591 2616 style='mso-spacerun:yes'> </span>0.9925<o:p></o:p></span></p>
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