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Timestamp:
Jul 28, 2016 2:18:10 PM (5 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/TOF-CW Joint Refinement
Files:
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  • Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm

    r1745 r2390  
    2525  <o:Author>vondreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>10</o:Revision>
    28   <o:TotalTime>1101</o:TotalTime>
     27  <o:Revision>11</o:Revision>
     28  <o:TotalTime>1102</o:TotalTime>
    2929  <o:Created>2015-02-25T21:03:00Z</o:Created>
    30   <o:LastSaved>2015-03-20T13:43:00Z</o:LastSaved>
     30  <o:LastSaved>2016-07-28T18:59:00Z</o:LastSaved>
    3131  <o:Pages>1</o:Pages>
    32   <o:Words>2093</o:Words>
    33   <o:Characters>11933</o:Characters>
     32  <o:Words>2091</o:Words>
     33  <o:Characters>11925</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>99</o:Lines>
    3636  <o:Paragraphs>27</o:Paragraphs>
    37   <o:CharactersWithSpaces>13999</o:CharactersWithSpaces>
    38   <o:Version>15.00</o:Version>
     37  <o:CharactersWithSpaces>13989</o:CharactersWithSpaces>
     38  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
    4040</xml><![endif]-->
     
    4848<!--[if gte mso 9]><xml>
    4949 <w:WordDocument>
    50   <w:Zoom>116</w:Zoom>
    5150  <w:SpellingState>Clean</w:SpellingState>
    5251  <w:GrammarState>Clean</w:GrammarState>
     
    653652        mso-font-charset:1;
    654653        mso-generic-font-family:roman;
    655         mso-font-format:other;
    656654        mso-font-pitch:variable;
    657655        mso-font-signature:0 0 0 0 0 0;}
     
    965963        mso-hansi-font-family:"Courier New";
    966964        mso-bidi-font-family:"Courier New";}
     965p.msonormal0, li.msonormal0, div.msonormal0
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     967        mso-style-noshow:yes;
     968        mso-style-priority:99;
     969        mso-style-unhide:no;
     970        mso-margin-top-alt:auto;
     971        margin-right:0in;
     972        mso-margin-bottom-alt:auto;
     973        margin-left:0in;
     974        mso-pagination:widow-orphan;
     975        font-size:12.0pt;
     976        font-family:"Times New Roman",serif;
     977        mso-fareast-font-family:"Times New Roman";
     978        mso-fareast-theme-font:minor-fareast;}
    967979span.TitleChar
    968980        {mso-style-name:"Title Char";
     
    11671179<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
    11681180structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
    1169 from powder diffraction data collected at both APS and at the SNS both at room
    1170 temperature. The data consists of one x-ray powder pattern collected on 11BM at
     1181from powder diffraction data collected at both APS and at the SNS both at room temperature.
     1182The data consists of one x-ray powder pattern collected on 11BM at
    11711183&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
    11721184(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
     
    11851197box will appear. Find the file <b style='mso-bidi-font-weight:normal'><span
    11861198style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1187 mso-hansi-theme-font:minor-latin'>exercises/TOF-CW Joint
    1188 Refinement/NAC-2015A.EXP</span></b>, select it and press <b style='mso-bidi-font-weight:
    1189 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1190 minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>. A popup window
    1191 asking <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1199mso-hansi-theme-font:minor-latin'>TOF-CW Joint Refinement/data/NAC-2015A.EXP</span></b>,
     1200select it and press <b style='mso-bidi-font-weight:normal'><span
     1201style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1202mso-hansi-theme-font:minor-latin'>Open</span></b>. A popup window asking <b
     1203style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11921204mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
    1193 file you want<span class=GramE>?<span style='font-family:"Times New Roman",serif;
     1205file you <span class=GramE>want?<span style='font-family:"Times New Roman",serif;
    11941206font-weight:normal'>;</span></span></span></b> it should obviously look like
    11951207the right stuff so press <b style='mso-bidi-font-weight:normal'><span
     
    12351247  o:title=""/>
    12361248</v:shape><![endif]--><![if !vml]><img width=650 height=500
    1237 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image002.gif"
     1249src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image059.gif"
    12381250v:shapes="Picture_x0020_1"><![endif]></span></p>
    12391251
     
    12591271  o:title=""/>
    12601272</v:shape><![endif]--><![if !vml]><img width=650 height=500
    1261 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
     1273src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image060.gif"
    12621274v:shapes="Picture_x0020_2"><![endif]></span></p>
    12631275
     
    12721284  o:title=""/>
    12731285</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1274 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.gif"
     1286src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image061.gif"
    12751287v:shapes="Picture_x0020_12"><![endif]></span></p>
    12761288
     
    12871299appear; select <b style='mso-bidi-font-weight:normal'><span style='font-family:
    12881300"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1289 minor-latin'>exercises/TOF-CW Joint Refinement/11BM_NAC.fxye</span></b> and
    1290 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1301minor-latin'>TOF-CW Joint Refinement/data/11BM_NAC.fxye</span></b> and press <b
     1302style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12911303mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Open</span></b>.
    12921304Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12931305mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>
    1294 on the <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1295 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1296 mso-hansi-theme-font:minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:
    1297 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1298 minor-latin;mso-hansi-theme-font:minor-latin'> this the file you want?</span></b>
    1299 <span class=GramE>popup</span> window. A new file dialog box will appear
     1306on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1307mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
     1308file you want?</span></b> popup window. A new file dialog box will appear
    13001309wanting the name of the corresponding instrument parameter file; select <b
    13011310style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    13251334  o:title=""/>
    13261335</v:shape><![endif]--><![if !vml]><img width=300 height=260
    1327 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
     1336src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image062.gif"
    13281337v:shapes="Picture_x0020_4"><![endif]></span></p>
    13291338
     
    13461355  o:title=""/>
    13471356</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1348 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.gif"
     1357src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image063.gif"
    13491358v:shapes="Picture_x0020_5"><![endif]></span></p>
    13501359
     
    13571366  o:title=""/>
    13581367</v:shape><![endif]--><![if !vml]><img width=300 height=260
    1359 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
     1368src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image064.gif"
    13601369v:shapes="Picture_x0020_6"><![endif]></span></p>
    13611370
     
    13671376mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
    13681377style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1369 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this<span
    1370 class=GramE>..</span> </span></b><span class=GramE>window</span> will show</p>
     1378mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is <span
     1379class=GramE>this..</span> </span></b>window will show</p>
    13711380
    13721381<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13761385  o:title=""/>
    13771386</v:shape><![endif]--><![if !vml]><img width=480 height=264
    1378 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.gif"
     1387src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image065.gif"
    13791388v:shapes="Picture_x0020_7"><![endif]></span></p>
    13801389
    1381 <p class=MsoNormal>Note that this is the 1.066A time frame. Press <span
    1382 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1383 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1384 minor-latin'>Yes</span></b></span>; the instrument parameter file dialog box
    1385 will appear but nothing seems suitable.</p>
     1390<p class=MsoNormal>Note that this is the 1.066A time frame. Press <b
     1391style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1392mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>;
     1393the instrument parameter file dialog box will appear but nothing seems
     1394suitable.</p>
    13861395
    13871396<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13911400  o:title=""/>
    13921401</v:shape><![endif]--><![if !vml]><img width=776 height=584
    1393 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
     1402src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image066.gif"
    13941403v:shapes="Picture_x0020_8"><![endif]></span></p>
    13951404
     
    14091418  o:title=""/>
    14101419</v:shape><![endif]--><![if !vml]><img width=776 height=584
    1411 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.gif"
     1420src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image067.gif"
    14121421v:shapes="Picture_x0020_9"><![endif]></span></p>
    14131422
     
    14321441  o:title=""/>
    14331442</v:shape><![endif]--><![if !vml]><img width=300 height=260
    1434 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
     1443src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image068.gif"
    14351444v:shapes="Picture_x0020_10"><![endif]></span></p>
    14361445
     
    14471456  o:title=""/>
    14481457</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1449 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.gif"
     1458src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image069.gif"
    14501459v:shapes="Picture_x0020_11"><![endif]></span></p>
    14511460
     
    14871496
    14881497<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
    1489 background and the histogram scale factors are automatically set for
    1490 refinement. Select <b style='mso-bidi-font-weight:normal'><span
    1491 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1492 mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
    1493 tree</p>
     1498background and the histogram scale factors are automatically set for refinement.
     1499Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1500mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Controls</span></b>
     1501from the GSAS-II data tree</p>
    14941502
    14951503<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14991507  o:title=""/>
    15001508</v:shape><![endif]--><![if !vml]><img width=441 height=205
    1501 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
     1509src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image070.gif"
    15021510v:shapes="Picture_x0020_21"><![endif]></span></p>
    15031511
     
    15201528  o:title=""/>
    15211529</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1522 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.gif"
     1530src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image071.gif"
    15231531v:shapes="Picture_x0020_13"><![endif]></span></p>
    15241532
     
    15321540normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    15331541minor-latin;mso-hansi-theme-font:minor-latin'>No. <span class=SpellE>coeff</span>.</span></b>
    1534 <span class=GramE>to</span> <b style='mso-bidi-font-weight:normal'><span
    1535 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1536 mso-hansi-theme-font:minor-latin'>6</span></b>. Do the same for the other
    1537 neutron pattern. Next go to the <b style='mso-bidi-font-weight:normal'><span
    1538 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1539 mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the GSASII data tree
    1540 and select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1541 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1542 minor-latin'>Data</span></b> tab in the Phase Data window.</p>
     1542to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1543mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>6</span></b>.
     1544Do the same for the other neutron pattern. Next go to the <b style='mso-bidi-font-weight:
     1545normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1546minor-latin;mso-hansi-theme-font:minor-latin'>Phases/NAC</span></b> in the
     1547GSASII data tree and select the <b style='mso-bidi-font-weight:normal'><span
     1548style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1549mso-hansi-theme-font:minor-latin'>Data</span></b> tab in the Phase Data window.</p>
    15431550
    15441551<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    15481555  o:title=""/>
    15491556</v:shape><![endif]--><![if !vml]><img width=457 height=500
    1550 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
     1557src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image072.gif"
    15511558v:shapes="Picture_x0020_32"><![endif]></span></p>
    15521559
     
    15681575it. Then select the <b style='mso-bidi-font-weight:normal'><span
    15691576style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1570 mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it will
    1571 be refined. We want these values and refinement flags to be used for the two
    1572 neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:normal'><span
    1573 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1574 mso-hansi-theme-font:minor-latin'>Copy?</span></b> <span class=GramE>button</span>;
    1575 a popup box will allow you to select the data sets to be copied to. <b
    1576 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1577 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Set <span
    1578 class=GramE>All</span></span></b> of them and press <b style='mso-bidi-font-weight:
     1577mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
     1578will be refined. We want these values and refinement flags to be used for the
     1579two neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:
    15791580normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1580 minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the
    1581 values and refinement flags to the other two histograms.</p>
     1581minor-latin;mso-hansi-theme-font:minor-latin'>Copy?</span></b> button; a popup
     1582box will allow you to select the data sets to be copied to. <b
     1583style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1584mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Set All</span></b>
     1585of them and press <b style='mso-bidi-font-weight:normal'><span
     1586style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1587mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the values and
     1588refinement flags to the other two histograms.</p>
    15821589
    15831590<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
     
    15971604<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15981605mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
    1599 <span class=GramE>button</span>. This only copies the refinement flags and
    1600 model choices, and is useful if you don’t want to copy the values.</p>
     1606button. This only copies the refinement flags and model choices, and is useful
     1607if you don’t want to copy the values.</p>
    16011608
    16021609<p class=MsoNormal>Now the set of parameters include some background
     
    16141621  o:title=""/>
    16151622</v:shape><![endif]--><![if !vml]><img width=300 height=470
    1616 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.gif"
     1623src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image073.gif"
    16171624v:shapes="Picture_x0020_16"><![endif]></span></p>
    16181625
     
    16341641  o:title=""/>
    16351642</v:shape><![endif]--><![if !vml]><img width=625 height=400
    1636 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
     1643src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image074.gif"
    16371644v:shapes="Picture_x0020_17"><![endif]></span></p>
    16381645
    16391646<p class=MsoNormal>All the possible phase/histogram variables are listed. The
    16401647prefix to each name indicates the phase (p) and histogram (h) for that
    1641 parameter as p<span class=GramE>:h:name</span>. The phase and histogram
    1642 numbering begin with zero. The text following the name identifies the
    1643 particular phase and histogram for each parameter along with a short
    1644 description. Here we want the phase fraction for NAC in the 11BM data set (<b
    1645 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1646 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>0:0<span
    1647 class=GramE>:Scale</span></span></b>); select it and press <b style='mso-bidi-font-weight:
     1648parameter as p:h:name. The phase and histogram numbering begin with zero. The
     1649text following the name identifies the particular phase and histogram for each
     1650parameter along with a short description. Here we want the phase fraction for
     1651NAC in the 11BM data set (<span class=GramE><b style='mso-bidi-font-weight:
    16481652normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1649 minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window
    1650 will appear with all the parameters that could be constrained to the 1<sup>st</sup>
    1651 one chosen, here only Scale parameters</p>
     1653minor-latin;mso-hansi-theme-font:minor-latin'>0:0:Scale</span></b></span>);
     1654select it and press <b style='mso-bidi-font-weight:normal'><span
     1655style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1656mso-hansi-theme-font:minor-latin'>OK</span></b>. A new popup window will appear
     1657with all the parameters that could be constrained to the 1<sup>st</sup> one
     1658chosen, here only Scale parameters</p>
    16521659
    16531660<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16571664  o:title=""/>
    16581665</v:shape><![endif]--><![if !vml]><img width=625 height=400
    1659 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.gif"
     1666src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image075.gif"
    16601667v:shapes="Picture_x0020_18"><![endif]></span><span
    16611668style='mso-spacerun:yes'> </span></p>
    16621669
    16631670<p class=MsoNormal>Here you can select one or more parameters to form the
    1664 constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
     1671constraint. In this case we only want <span class=GramE>0:0:Scale</span> and
    166516721:0:Scale so that the two phase fractions are constrained just for the 11BM
    1666 data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
    1667 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1668 mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
    1669 and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1673data. Select (check box) for <span class=GramE><b style='mso-bidi-font-weight:
     1674normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1675minor-latin;mso-hansi-theme-font:minor-latin'>1:0:Scale</span></b></span> and
     1676press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16701677mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    16711678The constraint will be shown on the Constraints window</p>
     
    16771684  o:title=""/>
    16781685</v:shape><![endif]--><![if !vml]><img width=405 height=470
    1679 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
     1686src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image076.gif"
    16801687v:shapes="Picture_x0020_19"><![endif]></span></p>
    16811688
     
    16831690You can edit the constraint changing multipliers and sum if need be, but that
    16841691is not needed here. Now repeat the process for each of the neutron TOF
    1685 histograms; constrain <b style='mso-bidi-font-weight:normal'><span
    1686 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1687 mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
    1688 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1692histograms; constrain <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1693style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1694mso-hansi-theme-font:minor-latin'>0:1:Scale</span></b></span> and <b
     1695style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16891696mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
    16901697for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    17041711  o:title=""/>
    17051712</v:shape><![endif]--><![if !vml]><img width=405 height=470
    1706 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
     1713src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image077.gif"
    17071714v:shapes="Picture_x0020_20"><![endif]></span></p>
    17081715
     
    17291736style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17301737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
    1731 <span class=GramE>boxes</span>.</p>
     1738boxes.</p>
    17321739
    17331740<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    17371744  o:title=""/>
    17381745</v:shape><![endif]--><![if !vml]><img width=559 height=222
    1739 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.gif"
     1746src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image078.gif"
    17401747v:shapes="Picture_x0020_22"><![endif]></span><span
    17411748style='mso-spacerun:yes'> </span></p>
     
    17541761  o:title=""/>
    17551762</v:shape><![endif]--><![if !vml]><img width=312 height=510
    1756 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
     1763src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image079.gif"
    17571764v:shapes="Picture_x0020_23"><![endif]></span><span
    17581765style='mso-spacerun:yes'> </span></p>
     
    17661773normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17671774minor-latin;mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
    1768 <span class=GramE>parameter</span> can be refined for a short angular scan (we
    1769 only went to ~32° 2&#920;. To do Sample Y displacement requires a scan covering
    1770 &gt;90° 2&#920;. Check only the <b style='mso-bidi-font-weight:normal'><span
    1771 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1772 mso-hansi-theme-font:minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b>
    1773 <span class=GramE>box</span>; the <b style='mso-bidi-font-weight:normal'><span
    1774 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1775 mso-hansi-theme-font:minor-latin'>Histogram scale factor</span></b> box was set
    1776 by default.</p>
     1775parameter can be refined for a short angular scan (we only went to ~32°
     17762&#920;. To do Sample Y displacement requires a scan covering &gt;90° 2&#920;.
     1777Check only the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1778"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1779minor-latin'>Sample X <span class=SpellE>displ</span>.</span></b> box; the <b
     1780style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1781mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Histogram
     1782scale factor</span></b> box was set by default.</p>
    17771783
    17781784<p class=MsoNormal>We happened to start with a very good estimate for the NAC
     
    18091815  o:title=""/>
    18101816</v:shape><![endif]--><![if !vml]><img width=457 height=500
    1811 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.gif"
     1817src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image080.gif"
    18121818v:shapes="Picture_x0020_33"><![endif]></span></p>
    18131819
     
    18201826  o:title=""/>
    18211827</v:shape><![endif]--><![if !vml]><img width=457 height=500
    1822 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
     1828src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image081.gif"
    18231829v:shapes="Picture_x0020_34"><![endif]></span></p>
    18241830
     
    18261832style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18271833mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
    1828 from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
    1829 will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
     1834from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables will
     1835proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
    18301836was 8.37% when done. The console shows some useful details on the progress of
    18311837each refinement cycle.</p>
     
    18371843  o:title=""/>
    18381844</v:shape><![endif]--><![if !vml]><img width=1077 height=227
    1839 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.gif"
     1845src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image082.gif"
    18401846v:shapes="Picture_x0020_24"><![endif]></span></p>
    18411847
    1842 <p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has essentially
    1843 leveled out and the Delta is close to zero for the last cycle. Delta is
    1844 &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span class=SpellE>Levenberg</span>-Marquardt
    1845 &#955; value; an indication of the damping used in the least squares. Here some
    1846 damping was needed (minimum &#955;=10<sup>-5</sup>). Look at the Covariance
    1847 matrix (item in tree).</p>
     1848<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
     1849essentially leveled out and the Delta is close to zero for the last cycle.
     1850Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
     1851class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
     1852damping used in the least squares. Here some damping was needed (minimum
     1853&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
    18481854
    18491855<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18531859  o:title=""/>
    18541860</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1855 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
     1861src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image083.gif"
    18561862v:shapes="Picture_x0020_26"><![endif]></span></p>
    18571863
     
    18701876  o:title=""/>
    18711877</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1872 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.gif"
     1878src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image084.gif"
    18731879v:shapes="Picture_x0020_27"><![endif]></span></p>
    18741880
     
    18871893style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18881894mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
    1889 class=SpellE>coeff</span>.</span></b> <span class=GramE>to</span> <b
    1890 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1891 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>12</span></b>.
    1892 That will put 12 fixed points with variable magnitude across the 2&#920; range
    1893 with more of them at low 2&#920;. Repeat <b style='mso-bidi-font-weight:normal'><span
    1894 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1895 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the 1<sup>st</sup>
    1896 histogram will start with a very high residual, but it drops rapidly. Repeat <b
     1895class=SpellE>coeff</span>.</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1896style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1897mso-hansi-theme-font:minor-latin'>12</span></b>. That will put 12 fixed points
     1898with variable magnitude across the 2&#920; range with more of them at low
     18992&#920;. Repeat <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'>Calculate/Refine</span></b>; the 1<sup>st</sup> histogram will
     1902start with a very high residual, but it drops rapidly. Repeat <b
    18971903style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18981904mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
     
    19061912  o:title=""/>
    19071913</v:shape><![endif]--><![if !vml]><img width=700 height=600
    1908 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
     1914src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image085.gif"
    19091915v:shapes="Picture_x0020_28"><![endif]></span></p>
    19101916
     
    19261932  o:title=""/>
    19271933</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1928 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.gif"
     1934src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image061.gif"
    19291935v:shapes="Picture_x0020_29"><![endif]></span></p>
    19301936
     
    19401946  o:title=""/>
    19411947</v:shape><![endif]--><![if !vml]><img width=346 height=336
    1942 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.gif"
     1948src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image086.gif"
    19431949v:shapes="Picture_x0020_30"><![endif]></span></p>
    19441950
     
    19521958mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
    19531959style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
    1954 positions, GSAS-II will determine the refinement rules for these. The Atoms
    1955 window will show the selected flags.</p>
     1960positions, GSAS-II will determine the refinement rules for these. The Atoms window
     1961will show the selected flags.</p>
    19561962
    19571963<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19611967  o:title=""/>
    19621968</v:shape><![endif]--><![if !vml]><img width=700 height=300
    1963 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
     1969src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image087.gif"
    19641970v:shapes="Picture_x0020_31"><![endif]></span></p>
    19651971
  • Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS_files/filelist.xml

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  • Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS_files/item0064.xml

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