Ignore:
Timestamp:
Mar 14, 2015 10:00:50 AM (8 years ago)
Author:
vondreele
Message:

revised to show new Data tab structure & fix a few typos.

Location:
Tutorials/TOF-CW Joint Refinement
Files:
2 added
34 edited

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  • Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS.htm

    r1693 r1702  
    2525  <o:Author>vondreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>7</o:Revision>
    28   <o:TotalTime>1051</o:TotalTime>
     27  <o:Revision>9</o:Revision>
     28  <o:TotalTime>1099</o:TotalTime>
    2929  <o:Created>2015-02-25T21:03:00Z</o:Created>
    30   <o:LastSaved>2015-02-26T22:24:00Z</o:LastSaved>
     30  <o:LastSaved>2015-03-14T14:59:00Z</o:LastSaved>
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    3434  <o:Company>Argonne National Laboratory</o:Company>
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    … …  
    11581158<div class=WordSection1>
    11591159
    1160 <h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN <span
    1161 class=SpellE>Rietveld</span> refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
     1160<h1><span style='mso-fareast-font-family:"Times New Roman"'>Combined XN
     1161Rietveld refinement with TOF data in GSAS-II<o:p></o:p></span></h1>
    11621162
    11631163<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction: <o:p></o:p></span></h2>
    … …  
    11651165<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
    11661166structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
    1167 from powder diffraction data collected at both APS and at the SNS both at room
    1168 temperature. The data consists of one x-ray powder pattern collected on 11BM at
     1167from powder diffraction data collected at both APS and at the SNS both at room temperature.
     1168The data consists of one x-ray powder pattern collected on 11BM at
    11691169&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
    11701170(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
    … …  
    11801180style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    11811181mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Import/Phase/from
    1182 GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog
    1183 box will appear. Find the file <span class=SpellE><b style='mso-bidi-font-weight:
     1182GSAS .EXP file</span></b> from the main GSAS-II data tree menu; a file dialog box
     1183will appear. Find the file <span class=SpellE><b style='mso-bidi-font-weight:
    11841184normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    11851185minor-latin;mso-hansi-theme-font:minor-latin'>GSASIIexercises</span></b></span><b
    … …  
    12301230 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    12361236</v:shape><![endif]--><![if !vml]><img border=0 width=650 height=500
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    1238 v:shapes="_x0000_i1055"><![endif]></span></p>
     1238v:shapes="Picture_x0020_1"><![endif]></span></p>
    12391239
    12401240<p class=MsoNormal>Now repeat the process (start with <b style='mso-bidi-font-weight:
    … …  
    12541254
    12551255<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    12591259  o:title=""/>
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    12611261src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
    1262 v:shapes="_x0000_i1054"><![endif]></span></p>
     1262v:shapes="Picture_x0020_2"><![endif]></span></p>
    12631263
    12641264<p class=MsoNormal>You can look at the various tabs to see what was extracted
    … …  
    12671267
    12681268<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    12711271 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
    … …  
    12801280exercise. As they have different instrument parameter sets (more about this in
    12811281a bit), they have to be imported one at a time. Multiple data files using the
    1282 same instrument parameters may be loaded together into GSAS-II. We will begin
    1283 with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
     1282same instrument parameter file may be loaded together into GSAS-II. We will
     1283begin with the x-ray data; do <b style='mso-bidi-font-weight:normal'><span
    12841284style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    12851285mso-hansi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder data file
    … …  
    13231323
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     1326 height:195pt;visibility:visible;mso-wrap-style:square'>
    13271327 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image007.png"
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    1331 v:shapes="_x0000_i1052"><![endif]></span></p>
     1331v:shapes="Picture_x0020_4"><![endif]></span></p>
    13321332
    13331333<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
    … …  
    13441344
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    … …  
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    … …  
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    13781378 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image013.png"
    … …  
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    13931393 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image015.png"
    … …  
    14071407
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    14111411 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image017.png"
    … …  
    14301430
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    14331433 height:195pt;visibility:visible;mso-wrap-style:square'>
    14341434 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
    … …  
    14421442place. Zoom in on the low TOF end of the data. Find a place where there are
    14431443still peaks and put the lower limit into a convenient gap. I chose a point
    1444 where d~5.2A.</p>
    1445 
    1446 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1447  id="Picture_x0020_11" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:525pt;
     1444where d~0.52A.</p>
     1445
     1446<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1447 id="Picture_x0020_11" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
    14481448 height:450pt;visibility:visible;mso-wrap-style:square'>
    14491449 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image021.png"
    … …  
    14871487mso-hansi-theme-font:minor-latin'>NX on NAC</span></b>.</p>
    14881488
    1489 <h2>Step 3. Initial <span class=SpellE>Rietveld</span> refinement</h2>
     1489<h2>Step 3. Initial Rietveld refinement</h2>
    14901490
    14911491<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
    … …  
    14971497
    14981498<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    15011501 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image023.png"
    … …  
    15181518
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    15221522 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image025.png"
    … …  
    15461546
    15471547<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    15501550 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image027.png"
    15511551  o:title=""/>
    1552 </v:shape><![endif]--><![if !vml]><img border=0 width=434 height=330
     1552</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
    15531553src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
    1554 v:shapes="Picture_x0020_14"><![endif]></span></p>
    1555 
    1556 <p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    1557 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1558 mso-hansi-theme-font:minor-latin'>Show</span></b> box for the <b
    1559 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1560 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR 11BM
    1561 </span></b>
    1562 entry; this will expand the information to give</p>
    1563 
    1564 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1565  id="Picture_x0020_15" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
    1566  height:375pt;visibility:visible;mso-wrap-style:square'>
    1567  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
    1568   o:title=""/>
    1569 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
    1570 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.gif"
    1571 v:shapes="Picture_x0020_15"><![endif]></span><span
    1572 style='mso-spacerun:yes'> </span></p>
     1554v:shapes="Picture_x0020_32"><![endif]></span></p>
     1555
     1556<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
    15731557
    15741558<p class=MsoNormal>This contains a number of nonstructural parameters of
    … …  
    16161600<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16171601mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
    1618 <span class=GramE>button</span>. This only copies the refinement flags and model
    1619 choices, and is useful if you don’t want to copy the values.</p>
     1602<span class=GramE>button</span>. This only copies the refinement flags and
     1603model choices, and is useful if you don’t want to copy the values.</p>
    16201604
    16211605<p class=MsoNormal>Now the set of parameters include some background
    16221606coefficients and 9 scale factors for two phases in three histograms (powder
    16231607patterns) which is 3 too many for refinement (a singular matrix would result).
    1624 We need to provide 3 constraints to reduce this. Select the Constraints item
    1625 from the GSAS-II data tree; an empty tabbed window is displayed.</p>
     1608We need to provide 3 constraints to reduce this. Select the <b
     1609style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1610mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Constraints</span></b>
     1611item from the GSAS-II data tree; an empty tabbed window is displayed.</p>
    16261612
    16271613<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    16281614 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
    16291615 height:352.5pt;visibility:visible;mso-wrap-style:square'>
    1630  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image031.png"
     1616 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
    16311617  o:title=""/>
    16321618</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=470
    1633 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
     1619src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.gif"
    16341620v:shapes="Picture_x0020_16"><![endif]></span></p>
    16351621
    1636 <p class=MsoNormal>Select the Histogram/Phase constraint tab; the window is
    1637 still empty. What we want to do is constrain the sum of the NAC and CaF2 phase
    1638 fractions to be one for each histogram. GSAS-II will apply these constraints to
    1639 the values during the refinement; unlike in older programs (GSAS, TOPAS &amp;
    1640 FULLPROF) we do not need to preset the values. To begin do Edit/Add constraint
    1641 from the Constraints menu; a popup window will appear</p>
     1622<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
     1623style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1624mso-hansi-theme-font:minor-latin'>Histogram/Phase constraint</span></b> tab;
     1625the window is still empty. What we want to do is constrain the sum of the NAC
     1626and CaF2 phase fractions to be one for each histogram. GSAS-II will apply these
     1627constraints to the values during the refinement; unlike in older programs
     1628(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
     1629style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1630mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Add
     1631constraint</span></b> from the Constraints menu; a popup window will appear</p>
    16421632
    16431633<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    16511641
    … …  
    16671657 id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
    16681658 height:300pt;visibility:visible;mso-wrap-style:square'>
    1669  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
     1659 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image033.png"
    16701660  o:title=""/>
    16711661</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=400
    1672 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
     1662src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.gif"
    16731663v:shapes="Picture_x0020_18"><![endif]></span><span
    16741664style='mso-spacerun:yes'> </span></p>
    … …  
    16871677 id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:303.75pt;
    16881678 height:352.5pt;visibility:visible;mso-wrap-style:square'>
    1689  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
     1679 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
    16901680  o:title=""/>
    16911681</v:shape><![endif]--><![if !vml]><img border=0 width=405 height=470
    1692 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
     1682src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
    16931683v:shapes="Picture_x0020_19"><![endif]></span></p>
    16941684
    16951685<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
    1696 You can edit the constraint changing multipliers and sum is need be, but that
     1686You can edit the constraint changing multipliers and sum if need be, but that
    16971687is not needed here. Now repeat the process for each of the neutron TOF
    16981688histograms; constrain <b style='mso-bidi-font-weight:normal'><span
    … …  
    17141704 id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:303.75pt;
    17151705 height:352.5pt;visibility:visible;mso-wrap-style:square'>
    1716  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
     1706 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
    17171707  o:title=""/>
    17181708</v:shape><![endif]--><![if !vml]><img border=0 width=405 height=470
    1719 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.gif"
     1709src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
    17201710v:shapes="Picture_x0020_20"><![endif]></span></p>
    17211711
    … …  
    17251715much improved, I got <span class=SpellE>R<sub>w</sub></span>=10.09%.</p>
    17261716
    1727 <h2>Step 4. Continued <span class=SpellE>Rietveld</span> refinement – nonstructural
    1728 parameters </h2>
     1717<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
    17291718
    17301719<p class=MsoNormal>In looking over the patterns, the most apparent causes for
    … …  
    17361725respectively). So it probably would be useful to refine U, V &amp; W in the
    17371726Instrument Parameters for PWDR 11BM_NAC.fxye; find this in the GSAS-II data
    1738 tree and check the U, V &amp; W Refine? Boxes.</p>
     1727tree and check the <b style='mso-bidi-font-weight:normal'><span
     1728style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1729mso-hansi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
     1730normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1731minor-latin;mso-hansi-theme-font:minor-latin'>V</span></b> &amp; <b
     1732style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1733mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>W Refine?</span></b>
     1734<span class=GramE>boxes</span>.</p>
    17391735
    17401736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    17411737 id="Picture_x0020_22" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:419.25pt;
    17421738 height:166.5pt;visibility:visible;mso-wrap-style:square'>
    1743  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
     1739 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
    17441740  o:title=""/>
    17451741</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=222
    1746 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
     1742src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.gif"
    17471743v:shapes="Picture_x0020_22"><![endif]></span><span
    17481744style='mso-spacerun:yes'> </span></p>
    … …  
    17581754 id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:234pt;
    17591755 height:382.5pt;visibility:visible;mso-wrap-style:square'>
    1760  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
     1756 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
    17611757  o:title=""/>
    17621758</v:shape><![endif]--><![if !vml]><img border=0 width=312 height=510
    1763 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.gif"
     1759src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
    17641760v:shapes="Picture_x0020_23"><![endif]></span><span
    17651761style='mso-spacerun:yes'> </span></p>
    … …  
    17971793how this is done) so all that remains is a thermal expansion effect arising
    17981794from small difference in data collection temperature between 11BM and POWGEN.
    1799 The parameters for this are found on the Data tab for each phase. Select NAC
    1800 from the GSAS-II data tree and select the Data tab. Scroll down until the PWDR
    1801 PG3_22048.gsa Bank 1 data is visible (you may have to select the show box to
    1802 see it). Select the D11 box; your window should look like</p>
    1803 
    1804 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1805  id="Picture_x0020_24" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
     1795The parameters for this are found on the Data tab for each phase. Select <b
     1796style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1797mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>NAC</span></b>
     1798from the GSAS-II data tree and select the <b style='mso-bidi-font-weight:normal'><span
     1799style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1800mso-hansi-theme-font:minor-latin'>Data</span></b> tab. Select the <b
     1801style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1802mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
     1803PG3_22048.gsa Bank 1</span></b> data. Select the <b style='mso-bidi-font-weight:
     1804normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1805minor-latin;mso-hansi-theme-font:minor-latin'>D11</span></b> box; your window
     1806should look like</p>
     1807
     1808<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1809 id="Picture_x0020_33" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
     1810 height:375pt;visibility:visible;mso-wrap-style:square'>
     1811 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
     1812  o:title=""/>
     1813</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
     1814src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.gif"
     1815v:shapes="Picture_x0020_33"><![endif]></span></p>
     1816
     1817<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
     1818
     1819<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1820 id="Picture_x0020_34" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
    18061821 height:375pt;visibility:visible;mso-wrap-style:square'>
    18071822 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image045.png"
    … …  
    18091824</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=500
    18101825src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
    1811 v:shapes="Picture_x0020_24"><![endif]></span></p>
    1812 
    1813 <p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
    1814 
    1815 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1816  id="Picture_x0020_25" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
    1817  height:378pt;visibility:visible;mso-wrap-style:square'>
     1826v:shapes="Picture_x0020_34"><![endif]></span></p>
     1827
     1828<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     1829style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1830mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
     1831from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
     1832will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
     1833was 8.37% when done. The console shows some useful details on the progress of
     1834each refinement cycle.</p>
     1835
     1836<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1837 id="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;height:170.25pt;
     1838 visibility:visible;mso-wrap-style:square'>
    18181839 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
    18191840  o:title=""/>
    1820 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=504
     1841</v:shape><![endif]--><![if !vml]><img border=0 width=1077 height=227
    18211842src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.gif"
    1822 v:shapes="Picture_x0020_25"><![endif]></span></p>
    1823 
    1824 <p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
    1825 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1826 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
    1827 from the main GSAS-II data tree menu. The <span class=SpellE>Rietveld</span>
    1828 refinement on 29 variables will proceed to give significant improvement. My <span
    1829 class=SpellE>R<sub>w</sub></span> was 8.37% when done. The console shows some
    1830 useful details on the progress of each refinement cycle.</p>
    1831 
    1832 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1833  id="Picture_x0020_26" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;
    1834  height:170.25pt;visibility:visible;mso-wrap-style:square'>
    1835  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
    1836   o:title=""/>
    1837 </v:shape><![endif]--><![if !vml]><img border=0 width=1077 height=227
    1838 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
    1839 v:shapes="Picture_x0020_26"><![endif]></span></p>
     1843v:shapes="_x0000_i1031"><![endif]></span></p>
    18401844
    18411845<p class=MsoNormal>Notice that the Chi**2 (&#967;<sup>2</sup>) value has
    18421846essentially leveled out and the Delta is close to zero for the last cycle.
    18431847Delta is &#916;&#967;<sup>2</sup>/ &#967;<sup>2</sup>. Lambda is the <span
    1844 class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the damping
    1845 used in the least squares. Here some damping was needed (minimum &#955;=10<sup>-5</sup>).
    1846 Look at the Covariance matrix (item in tree).</p>
    1847 
    1848 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1849  id="_x0000_i1030" type="#_x0000_t75" style='width:525pt;height:450pt;
    1850  visibility:visible;mso-wrap-style:square'>
    1851  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
     1848class=SpellE>Levenberg</span>-Marquardt &#955; value; an indication of the
     1849damping used in the least squares. Here some damping was needed (minimum
     1850&#955;=10<sup>-5</sup>). Look at the Covariance matrix (item in tree).</p>
     1851
     1852<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1853 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
     1854 height:450pt;visibility:visible;mso-wrap-style:square'>
     1855 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
    18521856  o:title=""/>
    18531857</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1854 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.gif"
    1855 v:shapes="_x0000_i1030"><![endif]></span></p>
     1858src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
     1859v:shapes="Picture_x0020_26"><![endif]></span></p>
    18561860
    18571861<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
    … …  
    18661870 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    18671871 height:450pt;visibility:visible;mso-wrap-style:square'>
    1868  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
     1872 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
    18691873  o:title=""/>
    18701874</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1871 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
     1875src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.gif"
    18721876v:shapes="Picture_x0020_27"><![endif]></span></p>
    18731877
    … …  
    18961900style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18971901mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1898 to ensure <span class=SpellE>covergence</span>; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
     1902to ensure convergence; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
    18991903and that x-ray difference curve is much flatter.</p>
    19001904
    … …  
    19021906 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    19031907 height:450pt;visibility:visible;mso-wrap-style:square'>
    1904  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
     1908 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
    19051909  o:title=""/>
    19061910</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1907 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.gif"
     1911src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
    19081912v:shapes="Picture_x0020_28"><![endif]></span></p>
    19091913
    … …  
    19361940 id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:259.5pt;
    19371941 height:252pt;visibility:visible;mso-wrap-style:square'>
    1938  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
     1942 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
    19391943  o:title=""/>
    19401944</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    1941 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
     1945src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.gif"
    19421946v:shapes="Picture_x0020_30"><![endif]></span></p>
    19431947
    … …  
    19511955mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
    19521956style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
    1953 positions, GSAS-II will determine the refinement rules for these. The Atoms
    1954 window will show the selected flags.</p>
     1957positions, GSAS-II will determine the refinement rules for these. The Atoms window
     1958will show the selected flags.</p>
    19551959
    19561960<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    19571961 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    19581962 height:225pt;visibility:visible;mso-wrap-style:square'>
    1959  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image059.png"
     1963 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
    19601964  o:title=""/>
    19611965</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1962 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image060.gif"
     1966src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
    19631967v:shapes="Picture_x0020_31"><![endif]></span></p>
    19641968
    … …  
    19721976<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    19731977style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1974 mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure convergence;
    1975 my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
     1978mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
     1979convergence; my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
    19761980
    19771981<h2>Step 6. Further work</h2>

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

    r1689 r1702  
    22 <o:MainFile
    33  HRef="../TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS.htm"/>
    4  <o:File HRef="item0058.xml"/>
    5  <o:File HRef="props059.xml"/>
     4 <o:File HRef="item0064.xml"/>
     5 <o:File HRef="props065.xml"/>
    66 <o:File HRef="themedata.thmx"/>
    77 <o:File HRef="colorschememapping.xml"/>
    … …  
    6464 <o:File HRef="image057.png"/>
    6565 <o:File HRef="image058.gif"/>
    66  <o:File HRef="image059.png"/>
    67  <o:File HRef="image060.gif"/>
    6866 <o:File HRef="filelist.xml"/>
    6967</xml>
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