Ignore:
Timestamp:
Sep 13, 2017 12:55:37 PM (4 years ago)
Author:
vondreele
Message:

update to 2 frame

Location:
Tutorials/TOF-CW Joint Refinement
Files:
40 added
56 deleted
18 edited

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

    r2390 r3074  
    2424 <o:DocumentProperties>
    2525  <o:Author>vondreele</o:Author>
    26   <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>11</o:Revision>
    28   <o:TotalTime>1102</o:TotalTime>
     26  <o:LastAuthor>vondreele</o:LastAuthor>
     27  <o:Revision>12</o:Revision>
     28  <o:TotalTime>1156</o:TotalTime>
    2929  <o:Created>2015-02-25T21:03:00Z</o:Created>
    30   <o:LastSaved>2016-07-28T18:59:00Z</o:LastSaved>
    31   <o:Pages>1</o:Pages>
    32   <o:Words>2091</o:Words>
    33   <o:Characters>11925</o:Characters>
     30  <o:LastSaved>2017-09-13T17:53:00Z</o:LastSaved>
     31  <o:Pages>19</o:Pages>
     32  <o:Words>1997</o:Words>
     33  <o:Characters>11389</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>99</o:Lines>
    36   <o:Paragraphs>27</o:Paragraphs>
    37   <o:CharactersWithSpaces>13989</o:CharactersWithSpaces>
     35  <o:Lines>94</o:Lines>
     36  <o:Paragraphs>26</o:Paragraphs>
     37  <o:CharactersWithSpaces>13360</o:CharactersWithSpaces>
    3838  <o:Version>16.00</o:Version>
    3939 </o:DocumentProperties>
     
    4848<!--[if gte mso 9]><xml>
    4949 <w:WordDocument>
     50  <w:View>Print</w:View>
     51  <w:Zoom>124</w:Zoom>
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    5153  <w:GrammarState>Clean</w:GrammarState>
     
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    11191120span.SpellE
    11201121        {mso-style-name:"";
     
    11791180<p class=MsoNormal>In these exercises you will use GSAS-II to refine the
    11801181structure of Na<sub>2</sub>Ca<sub>3</sub>Al<sub>2</sub>F<sub>14</sub> (NAC)
    1181 from powder diffraction data collected at both APS and at the SNS both at room temperature.
    1182 The data consists of one x-ray powder pattern collected on 11BM at
     1182from powder diffraction data collected at both APS and at the SNS both at room
     1183temperature. The data consists of one x-ray powder pattern collected on 11BM at
    11831184&#955;=0.413909Å and two neutron TOF patterns from different wavelength bands
    11841185(1.066Å and 2.066Å). The NAC sample has a minor (~10%) contamination from one
     
    12031204style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12041205mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this the
    1205 file you <span class=GramE>want?<span style='font-family:"Times New Roman",serif;
     1206file you want<span class=GramE>?<span style='font-family:"Times New Roman",serif;
    12061207font-weight:normal'>;</span></span></span></b> it should obviously look like
    12071208the right stuff so press <b style='mso-bidi-font-weight:normal'><span
     
    12421243 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    12431244 <o:lock v:ext="edit" aspectratio="t"/>
    1244 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1054" type="#_x0000_t75"
    1245  style='width:487.5pt;height:375pt;visibility:visible;mso-wrap-style:square'>
    1246  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image001.png"
    1247   o:title=""/>
    1248 </v:shape><![endif]--><![if !vml]><img width=650 height=500
    1249 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image059.gif"
    1250 v:shapes="Picture_x0020_1"><![endif]></span></p>
     1245</v:shapetype><v:shape id="Picture_x0020_31" o:spid="_x0000_i1052" type="#_x0000_t75"
     1246 style='width:468pt;height:286.5pt;visibility:visible;mso-wrap-style:square'>
     1247 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image002.png"
     1248  o:title=""/>
     1249</v:shape><![endif]--><![if !vml]><img width=624 height=382
     1250src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image004.gif"
     1251v:shapes="Picture_x0020_31"><![endif]></span></p>
    12511252
    12521253<p class=MsoNormal>Now repeat the process (start with <b style='mso-bidi-font-weight:
     
    12581259from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    12591260mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Read phase
    1260 data</span></b> popup. Use the offered <b style='mso-bidi-font-weight:normal'><span
    1261 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1262 mso-hansi-theme-font:minor-latin'>CaF2</span></b> for the name and press <b
    1263 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1264 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>;
    1265 the General page for Phase Data for CaF2 will be shown.</p>
    1266 
    1267 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1268  id="Picture_x0020_2" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:487.5pt;
    1269  height:375pt;visibility:visible;mso-wrap-style:square'>
    1270  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image003.png"
    1271   o:title=""/>
    1272 </v:shape><![endif]--><![if !vml]><img width=650 height=500
    1273 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image060.gif"
    1274 v:shapes="Picture_x0020_2"><![endif]></span></p>
     1261data</span></b> <span class=GramE>popup</span>. Use the offered <b
     1262style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1263mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>CaF2</span></b>
     1264for the name and press <b style='mso-bidi-font-weight:normal'><span
     1265style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1266mso-hansi-theme-font:minor-latin'>OK</span></b>; the General page for Phase
     1267Data for CaF2 will be shown.</p>
     1268
     1269<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1270 id="Picture_x0020_32" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:468pt;
     1271 height:286.5pt;visibility:visible;mso-wrap-style:square'>
     1272 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image006.png"
     1273  o:title=""/>
     1274</v:shape><![endif]--><![if !vml]><img width=624 height=382
     1275src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image008.gif"
     1276v:shapes="Picture_x0020_32"><![endif]></span></p>
    12751277
    12761278<p class=MsoNormal>You can look at the various tabs to see what was extracted
     
    12791281
    12801282<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1281  id="Picture_x0020_12" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:525pt;
    1282  height:225pt;visibility:visible;mso-wrap-style:square'>
    1283  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
    1284   o:title=""/>
    1285 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    1286 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image061.gif"
    1287 v:shapes="Picture_x0020_12"><![endif]></span></p>
     1283 id="Picture_x0020_33" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:468pt;
     1284 height:111.75pt;visibility:visible;mso-wrap-style:square'>
     1285 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image010.png"
     1286  o:title=""/>
     1287</v:shape><![endif]--><![if !vml]><img width=624 height=149
     1288src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image012.gif"
     1289v:shapes="Picture_x0020_33"><![endif]></span></p>
    12881290
    12891291<h2>Step 2. Import the data and set limits</h2>
     
    13291331
    13301332<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1331  id="Picture_x0020_4" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:225pt;
    1332  height:195pt;visibility:visible;mso-wrap-style:square'>
    1333  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image007.png"
    1334   o:title=""/>
    1335 </v:shape><![endif]--><![if !vml]><img width=300 height=260
    1336 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image062.gif"
    1337 v:shapes="Picture_x0020_4"><![endif]></span></p>
     1333 id="Picture_x0020_34" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:391.5pt;
     1334 height:152.25pt;visibility:visible;mso-wrap-style:square'>
     1335 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image014.png"
     1336  o:title=""/>
     1337</v:shape><![endif]--><![if !vml]><img width=522 height=203
     1338src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image016.gif"
     1339v:shapes="Picture_x0020_34"><![endif]></span></p>
    13381340
    13391341<p class=MsoNormal>Change the <span class=SpellE><b style='mso-bidi-font-weight:
     
    13501352
    13511353<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1352  id="Picture_x0020_5" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:525pt;
    1353  height:450pt;visibility:visible;mso-wrap-style:square'>
    1354  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image009.png"
    1355   o:title=""/>
    1356 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1357 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image063.gif"
    1358 v:shapes="Picture_x0020_5"><![endif]></span></p>
     1354 id="Picture_x0020_35" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:468pt;
     1355 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1356 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image018.png"
     1357  o:title=""/>
     1358</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1359src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image020.gif"
     1360v:shapes="Picture_x0020_35"><![endif]></span></p>
    13591361
    13601362<p class=MsoNormal>My pick is shown and the Limits window is something like</p>
    13611363
    13621364<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1363  id="Picture_x0020_6" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:225pt;
    1364  height:195pt;visibility:visible;mso-wrap-style:square'>
    1365  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image011.png"
    1366   o:title=""/>
    1367 </v:shape><![endif]--><![if !vml]><img width=300 height=260
    1368 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image064.gif"
    1369 v:shapes="Picture_x0020_6"><![endif]></span></p>
     1365 id="Picture_x0020_36" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:391.5pt;
     1366 height:152.25pt;visibility:visible;mso-wrap-style:square'>
     1367 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image022.png"
     1368  o:title=""/>
     1369</v:shape><![endif]--><![if !vml]><img width=522 height=203
     1370src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image024.gif"
     1371v:shapes="Picture_x0020_36"><![endif]></span></p>
    13701372
    13711373<p class=MsoNormal>Now we’ll import the 1<sup>st</sup> TOF powder pattern; do
     
    13761378mso-hansi-theme-font:minor-latin'>pick PG_22048.gsa</span></b>. The <b
    13771379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1378 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is <span
    1379 class=GramE>this..</span> </span></b>window will show</p>
    1380 
    1381 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1382  id="Picture_x0020_7" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:5in;
    1383  height:198pt;visibility:visible;mso-wrap-style:square'>
    1384  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image013.png"
    1385   o:title=""/>
    1386 </v:shape><![endif]--><![if !vml]><img width=480 height=264
    1387 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image065.gif"
    1388 v:shapes="Picture_x0020_7"><![endif]></span></p>
     1380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Is this<span
     1381class=GramE>..</span> </span></b>window will show</p>
     1382
     1383<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1384 id="Picture_x0020_37" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:304.5pt;
     1385 height:170.25pt;visibility:visible;mso-wrap-style:square'>
     1386 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image026.png"
     1387  o:title=""/>
     1388</v:shape><![endif]--><![if !vml]><img width=406 height=227
     1389src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image028.gif"
     1390v:shapes="Picture_x0020_37"><![endif]></span></p>
    13891391
    13901392<p class=MsoNormal>Note that this is the 1.066A time frame. Press <b
    13911393style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    13921394mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Yes</span></b>;
    1393 the instrument parameter file dialog box will appear but nothing seems
    1394 suitable.</p>
    1395 
    1396 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1397  id="Picture_x0020_8" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:582pt;
    1398  height:438pt;visibility:visible;mso-wrap-style:square'>
    1399  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image015.png"
    1400   o:title=""/>
    1401 </v:shape><![endif]--><![if !vml]><img width=776 height=584
    1402 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image066.gif"
    1403 v:shapes="Picture_x0020_8"><![endif]></span></p>
     1395the instrument parameter file dialog box will appear but nothing seems suitable.</p>
     1396
     1397<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1398 id="Picture_x0020_38" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:468pt;
     1399 height:165.75pt;visibility:visible;mso-wrap-style:square'>
     1400 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image030.png"
     1401  o:title=""/>
     1402</v:shape><![endif]--><![if !vml]><img width=624 height=221
     1403src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image032.gif"
     1404v:shapes="Picture_x0020_38"><![endif]></span></p>
    14041405
    14051406<p class=MsoNormal>Select from the <b style='mso-bidi-font-weight:normal'><span
     
    14131414
    14141415<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1415  id="Picture_x0020_9" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:582pt;
    1416  height:438pt;visibility:visible;mso-wrap-style:square'>
    1417  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image017.png"
    1418   o:title=""/>
    1419 </v:shape><![endif]--><![if !vml]><img width=776 height=584
    1420 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image067.gif"
    1421 v:shapes="Picture_x0020_9"><![endif]></span></p>
     1416 id="Picture_x0020_39" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:468pt;
     1417 height:165.75pt;visibility:visible;mso-wrap-style:square'>
     1418 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image034.png"
     1419  o:title=""/>
     1420</v:shape><![endif]--><![if !vml]><img width=624 height=221
     1421src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image036.gif"
     1422v:shapes="Picture_x0020_39"><![endif]></span></p>
    14221423
    14231424<p class=MsoNormal>Select the <span style='font-family:"Calibri",sans-serif;
     
    14361437
    14371438<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1438  id="Picture_x0020_10" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:225pt;
     1439 id="Picture_x0020_10" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:225pt;
    14391440 height:195pt;visibility:visible;mso-wrap-style:square'>
    14401441 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image019.png"
    14411442  o:title=""/>
    14421443</v:shape><![endif]--><![if !vml]><img width=300 height=260
    1443 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image068.gif"
     1444src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image038.gif"
    14441445v:shapes="Picture_x0020_10"><![endif]></span></p>
    14451446
    1446 <p class=MsoNormal>And the plot will show two vertical dashed lines. The upper
    1447 one is ok where it is but the lower one must be moved to a more reasonable
    1448 place. Zoom in on the low TOF end of the data. Find a place where there are
    1449 still peaks and put the lower limit into a convenient gap. I chose a point
    1450 where d~0.52A.</p>
    1451 
    1452 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1453  id="Picture_x0020_11" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:525pt;
    1454  height:450pt;visibility:visible;mso-wrap-style:square'>
    1455  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image021.png"
    1456   o:title=""/>
    1457 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1458 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image069.gif"
    1459 v:shapes="Picture_x0020_11"><![endif]></span></p>
    1460 
    1461 <p class=MsoNormal>Finally, we’ll now load the third data set. <b
    1462 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1463 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Do
     1447<p class=MsoNormal>And the plot will show two vertical dashed lines (you may
     1448have to press the ‘Home’ button to make it show full scale). The upper one is
     1449ok where it is but the lower one must be moved to a more reasonable place. Zoom
     1450in on the low TOF end of the data. Find a place where there are still peaks and
     1451put the lower limit into a convenient gap. I chose a point where d~0.52A.</p>
     1452
     1453<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1454 id="Picture_x0020_40" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:468pt;
     1455 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1456 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image040.png"
     1457  o:title=""/>
     1458</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1459src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image042.gif"
     1460v:shapes="Picture_x0020_40"><![endif]></span></p>
     1461
     1462<p class=MsoNormal>Finally, we’ll now load the third data set. Do<b
     1463style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1464mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>
    14641465Import/Powder data
    14651466</span></b> as before and select <b style='mso-bidi-font-weight:
     
    14961497
    14971498<p class=MsoNormal>By default, a simple 3 term <span class=SpellE>Chebyschev</span>
    1498 background and the histogram scale factors are automatically set for refinement.
    1499 Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1500 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Controls</span></b>
    1501 from the GSAS-II data tree</p>
    1502 
    1503 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1504  id="Picture_x0020_21" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:330.75pt;
    1505  height:153.75pt;visibility:visible;mso-wrap-style:square'>
    1506  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image023.png"
    1507   o:title=""/>
    1508 </v:shape><![endif]--><![if !vml]><img width=441 height=205
    1509 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image070.gif"
    1510 v:shapes="Picture_x0020_21"><![endif]></span></p>
     1499background and the histogram scale factors are automatically set for
     1500refinement. Select <b style='mso-bidi-font-weight:normal'><span
     1501style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1502mso-hansi-theme-font:minor-latin'>Controls</span></b> from the GSAS-II data
     1503tree</p>
     1504
     1505<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1506 id="Picture_x0020_41" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:468pt;
     1507 height:177.75pt;visibility:visible;mso-wrap-style:square'>
     1508 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image044.png"
     1509  o:title=""/>
     1510</v:shape><![endif]--><![if !vml]><img width=624 height=237
     1511src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image046.gif"
     1512v:shapes="Picture_x0020_41"><![endif]></span></p>
    15111513
    15121514<p class=MsoNormal>These defaults are ok so do <b style='mso-bidi-font-weight:
     
    15231525
    15241526<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1525  id="Picture_x0020_13" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:525pt;
    1526  height:450pt;visibility:visible;mso-wrap-style:square'>
    1527  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image025.png"
    1528   o:title=""/>
    1529 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1530 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image071.gif"
    1531 v:shapes="Picture_x0020_13"><![endif]></span></p>
     1527 id="Picture_x0020_42" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:468pt;
     1528 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1529 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image048.png"
     1530  o:title=""/>
     1531</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1532src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image050.gif"
     1533v:shapes="Picture_x0020_42"><![endif]></span></p>
    15321534
    15331535<p class=MsoNormal>The neutron patterns have a similar problem and the 1<sup>st</sup>
     
    15501552
    15511553<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1552  id="Picture_x0020_32" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:342.75pt;
    1553  height:375pt;visibility:visible;mso-wrap-style:square'>
    1554  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image027.png"
    1555   o:title=""/>
    1556 </v:shape><![endif]--><![if !vml]><img width=457 height=500
    1557 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image072.gif"
    1558 v:shapes="Picture_x0020_32"><![endif]></span></p>
     1554 id="Picture_x0020_43" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468pt;
     1555 height:285pt;visibility:visible;mso-wrap-style:square'>
     1556 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image052.png"
     1557  o:title=""/>
     1558</v:shape><![endif]--><![if !vml]><img width=624 height=380
     1559src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image054.gif"
     1560v:shapes="Picture_x0020_43"><![endif]></span></p>
    15591561
    15601562<p class=MsoNormal><span style='mso-spacerun:yes'> </span></p>
     
    15771579mso-hansi-theme-font:minor-latin'>Phase fraction</span></b> check box so it
    15781580will be refined. We want these values and refinement flags to be used for the
    1579 two neutron TOF patterns as well. Press the <b style='mso-bidi-font-weight:
     1581two neutron TOF patterns as well. Do <b style='mso-bidi-font-weight:normal'><span
     1582style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1583mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit Phase/Copy
     1584Data</span></b>; a popup box will allow you to select the data sets to be
     1585copied to. <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1586"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1587minor-latin'>Set All</span></b> of them and press <b style='mso-bidi-font-weight:
    15801588normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1581 minor-latin;mso-hansi-theme-font:minor-latin'>Copy?</span></b> button; a popup
    1582 box will allow you to select the data sets to be copied to. <b
    1583 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1584 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Set All</span></b>
    1585 of them and press <b style='mso-bidi-font-weight:normal'><span
    1586 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1587 mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the values and
    1588 refinement flags to the other two histograms.</p>
     1589minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>; this will copy the
     1590values and refinement flags to the other two histograms.</p>
    15891591
    15901592<p class=MsoNormal>Now select the <span style='font-family:"Calibri",sans-serif;
     
    15951597Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    15961598"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1597 minor-latin'>Show</span></b> box for the <b style='mso-bidi-font-weight:normal'><span
    1598 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1599 mso-hansi-theme-font:minor-latin'>PWDR 11BM
    1600 </span></b> data set and only check
    1601 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1599minor-latin'>PWDR 11BM
     1600</span></b> data set and only check the <b
     1601style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16021602mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phase
    1603 fraction</span></b> box. The default values are ok in this case. Then press the
    1604 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1605 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Copy flags?</span></b>
    1606 button. This only copies the refinement flags and model choices, and is useful
    1607 if you don’t want to copy the values.</p>
     1603fraction</span></b> box. The default values are ok in this case. Then do <b
     1604style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1605mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1606minor-latin'>Edit Phase/Copy Flags</span></b>. This only copies the refinement
     1607flags and model choices, and is useful if you don’t want to copy the values.</p>
    16081608
    16091609<p class=MsoNormal>Now the set of parameters include some background
     
    16161616
    16171617<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1618  id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:225pt;
    1619  height:352.5pt;visibility:visible;mso-wrap-style:square'>
    1620  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image029.png"
    1621   o:title=""/>
    1622 </v:shape><![endif]--><![if !vml]><img width=300 height=470
    1623 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image073.gif"
    1624 v:shapes="Picture_x0020_16"><![endif]></span></p>
     1618 id="Picture_x0020_44" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
     1619 height:195.75pt;visibility:visible;mso-wrap-style:square'>
     1620 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image056.png"
     1621  o:title=""/>
     1622</v:shape><![endif]--><![if !vml]><img width=624 height=261
     1623src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image058.gif"
     1624v:shapes="Picture_x0020_44"><![endif]></span></p>
    16251625
    16261626<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
     
    16321632(GSAS, TOPAS &amp; FULLPROF) we do not need to preset the values. To begin do <b
    16331633style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1634 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit/Add
    1635 constraint</span></b> from the Constraints menu; a popup window will appear</p>
    1636 
    1637 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1638  id="Picture_x0020_17" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:468.75pt;
    1639  height:300pt;visibility:visible;mso-wrap-style:square'>
    1640  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image031.png"
    1641   o:title=""/>
    1642 </v:shape><![endif]--><![if !vml]><img width=625 height=400
    1643 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image074.gif"
    1644 v:shapes="Picture_x0020_17"><![endif]></span></p>
     1634mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Edit Constr<span
     1635class=GramE>./</span>Add constraint</span></b> <b style='mso-bidi-font-weight:
     1636normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1637minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>equation</span></b>
     1638from the Constraints menu; a popup window will appear</p>
     1639
     1640<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1641 id="Picture_x0020_45" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:468pt;
     1642 height:299.25pt;visibility:visible;mso-wrap-style:square'>
     1643 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image088.png"
     1644  o:title=""/>
     1645</v:shape><![endif]--><![if !vml]><img width=624 height=399
     1646src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image089.gif"
     1647v:shapes="Picture_x0020_45"><![endif]></span></p>
    16451648
    16461649<p class=MsoNormal>All the possible phase/histogram variables are listed. The
     
    16491652text following the name identifies the particular phase and histogram for each
    16501653parameter along with a short description. Here we want the phase fraction for
    1651 NAC in the 11BM data set (<span class=GramE><b style='mso-bidi-font-weight:
    1652 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1653 minor-latin;mso-hansi-theme-font:minor-latin'>0:0:Scale</span></b></span>);
     1654NAC in the 11BM data set (<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'>0:0<span class=GramE>:Scale</span></span></b>);
    16541657select it and press <b style='mso-bidi-font-weight:normal'><span
    16551658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    16591662
    16601663<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1661  id="Picture_x0020_18" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
    1662  height:300pt;visibility:visible;mso-wrap-style:square'>
    1663  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image033.png"
    1664   o:title=""/>
    1665 </v:shape><![endif]--><![if !vml]><img width=625 height=400
    1666 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image075.gif"
    1667 v:shapes="Picture_x0020_18"><![endif]></span><span
     1664 id="Picture_x0020_46" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:441.75pt;
     1665 height:254.25pt;visibility:visible;mso-wrap-style:square'>
     1666 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image090.png"
     1667  o:title=""/>
     1668</v:shape><![endif]--><![if !vml]><img width=589 height=339
     1669src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image091.gif"
     1670v:shapes="Picture_x0020_46"><![endif]></span><span
    16681671style='mso-spacerun:yes'> </span></p>
    16691672
    16701673<p class=MsoNormal>Here you can select one or more parameters to form the
    1671 constraint. In this case we only want <span class=GramE>0:0:Scale</span> and
     1674constraint. In this case we only want 0:0<span class=GramE>:Scale</span> and
    167216751:0:Scale so that the two phase fractions are constrained just for the 11BM
    1673 data. Select (check box) for <span class=GramE><b style='mso-bidi-font-weight:
    1674 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1675 minor-latin;mso-hansi-theme-font:minor-latin'>1:0:Scale</span></b></span> and
    1676 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1676data. Select (check box) for <b style='mso-bidi-font-weight:normal'><span
     1677style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1678mso-hansi-theme-font:minor-latin'>1:0<span class=GramE>:Scale</span></span></b>
     1679and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16771680mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
    16781681The constraint will be shown on the Constraints window</p>
    16791682
    16801683<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1681  id="Picture_x0020_19" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:303.75pt;
    1682  height:352.5pt;visibility:visible;mso-wrap-style:square'>
    1683  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image035.png"
    1684   o:title=""/>
    1685 </v:shape><![endif]--><![if !vml]><img width=405 height=470
    1686 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image076.gif"
    1687 v:shapes="Picture_x0020_19"><![endif]></span></p>
     1684 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468pt;
     1685 height:195.75pt;visibility:visible;mso-wrap-style:square'>
     1686 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image092.png"
     1687  o:title=""/>
     1688</v:shape><![endif]--><![if !vml]><img width=624 height=261
     1689src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image093.gif"
     1690v:shapes="Picture_x0020_47"><![endif]></span></p>
    16881691
    16891692<p class=MsoNormal>The constraint is that the sum of the phase fraction is one.
    16901693You can edit the constraint changing multipliers and sum if need be, but that
    16911694is not needed here. Now repeat the process for each of the neutron TOF
    1692 histograms; constrain <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1693 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1694 mso-hansi-theme-font:minor-latin'>0:1:Scale</span></b></span> and <b
    1695 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1695histograms; constrain <b style='mso-bidi-font-weight:normal'><span
     1696style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1697mso-hansi-theme-font:minor-latin'>0:1<span class=GramE>:Scale</span></span></b>
     1698and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16961699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>1:1:Scale</span></b>
    16971700for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    17061709
    17071710<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1708  id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:303.75pt;
    1709  height:352.5pt;visibility:visible;mso-wrap-style:square'>
    1710  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image037.png"
    1711   o:title=""/>
    1712 </v:shape><![endif]--><![if !vml]><img width=405 height=470
    1713 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image077.gif"
    1714 v:shapes="Picture_x0020_20"><![endif]></span></p>
     1711 id="Picture_x0020_48" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:468pt;
     1712 height:195.75pt;visibility:visible;mso-wrap-style:square'>
     1713 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image094.png"
     1714  o:title=""/>
     1715</v:shape><![endif]--><![if !vml]><img width=624 height=261
     1716src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image095.gif"
     1717v:shapes="Picture_x0020_48"><![endif]></span></p>
    17151718
    17161719<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
    17171720style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17181721mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>; the result is
    1719 much improved, I got <span class=SpellE>R<sub>w</sub></span>=10.09%.</p>
     1722much improved, I got <span class=SpellE>R<sub>w</sub></span> ~ 19%.</p>
    17201723
    17211724<h2>Step 4. Continued Rietveld refinement – nonstructural parameters </h2>
     
    17391742
    17401743<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1741  id="Picture_x0020_22" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:419.25pt;
    1742  height:166.5pt;visibility:visible;mso-wrap-style:square'>
    1743  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image039.png"
    1744   o:title=""/>
    1745 </v:shape><![endif]--><![if !vml]><img width=559 height=222
    1746 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image078.gif"
    1747 v:shapes="Picture_x0020_22"><![endif]></span><span
     1744 id="Picture_x0020_49" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:384pt;
     1745 height:299.25pt;visibility:visible;mso-wrap-style:square'>
     1746 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image096.png"
     1747  o:title=""/>
     1748</v:shape><![endif]--><![if !vml]><img width=512 height=399
     1749src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image097.gif"
     1750v:shapes="Picture_x0020_49"><![endif]></span><span
    17481751style='mso-spacerun:yes'> </span></p>
    17491752
     
    17561759
    17571760<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1758  id="Picture_x0020_23" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:234pt;
    1759  height:382.5pt;visibility:visible;mso-wrap-style:square'>
    1760  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image041.png"
    1761   o:title=""/>
    1762 </v:shape><![endif]--><![if !vml]><img width=312 height=510
    1763 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image079.gif"
    1764 v:shapes="Picture_x0020_23"><![endif]></span><span
     1761 id="Picture_x0020_50" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:429.75pt;
     1762 height:6in;visibility:visible;mso-wrap-style:square'>
     1763 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image098.png"
     1764  o:title=""/>
     1765</v:shape><![endif]--><![if !vml]><img width=573 height=576
     1766src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image099.gif"
     1767v:shapes="Picture_x0020_50"><![endif]></span><span
    17651768style='mso-spacerun:yes'> </span></p>
    17661769
     
    18101813
    18111814<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1812  id="Picture_x0020_33" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:342.75pt;
    1813  height:375pt;visibility:visible;mso-wrap-style:square'>
    1814  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image043.png"
    1815   o:title=""/>
    1816 </v:shape><![endif]--><![if !vml]><img width=457 height=500
    1817 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image080.gif"
    1818 v:shapes="Picture_x0020_33"><![endif]></span></p>
     1815 id="Picture_x0020_51" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:468pt;
     1816 height:411.75pt;visibility:visible;mso-wrap-style:square'>
     1817 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image100.png"
     1818  o:title=""/>
     1819</v:shape><![endif]--><![if !vml]><img width=624 height=549
     1820src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image101.gif"
     1821v:shapes="Picture_x0020_51"><![endif]></span></p>
    18191822
    18201823<p class=MsoNormal>Do the same for CaF2; it will look like this when done.</p>
    18211824
    18221825<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1823  id="Picture_x0020_34" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:342.75pt;
    1824  height:375pt;visibility:visible;mso-wrap-style:square'>
    1825  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image045.png"
    1826   o:title=""/>
    1827 </v:shape><![endif]--><![if !vml]><img width=457 height=500
    1828 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image081.gif"
    1829 v:shapes="Picture_x0020_34"><![endif]></span></p>
     1826 id="Picture_x0020_52" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:468pt;
     1827 height:411.75pt;visibility:visible;mso-wrap-style:square'>
     1828 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image102.png"
     1829  o:title=""/>
     1830</v:shape><![endif]--><![if !vml]><img width=624 height=549
     1831src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image103.gif"
     1832v:shapes="Picture_x0020_52"><![endif]></span></p>
    18301833
    18311834<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
    18321835style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18331836mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> (perhaps twice)
    1834 from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables will
    1835 proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
    1836 was 8.37% when done. The console shows some useful details on the progress of
     1837from the main GSAS-II data tree menu. The Rietveld refinement on 29 variables
     1838will proceed to give significant improvement. My <span class=SpellE>R<sub>w</sub></span>
     1839was 8.16% when done. The console shows some useful details on the progress of
    18371840each refinement cycle.</p>
    18381841
    18391842<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1840  id="Picture_x0020_24" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:807.75pt;
    1841  height:170.25pt;visibility:visible;mso-wrap-style:square'>
     1843 id="Picture_x0020_24" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:468.75pt;
     1844 height:99pt;visibility:visible;mso-wrap-style:square'>
    18421845 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image047.png"
    18431846  o:title=""/>
    1844 </v:shape><![endif]--><![if !vml]><img width=1077 height=227
    1845 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image082.gif"
     1847</v:shape><![endif]--><![if !vml]><img width=625 height=132
     1848src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image104.gif"
    18461849v:shapes="Picture_x0020_24"><![endif]></span></p>
    18471850
     
    18541857
    18551858<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1856  id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
    1857  height:450pt;visibility:visible;mso-wrap-style:square'>
    1858  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image049.png"
    1859   o:title=""/>
    1860 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1861 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image083.gif"
    1862 v:shapes="Picture_x0020_26"><![endif]></span></p>
     1859 id="Picture_x0020_53" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:468pt;
     1860 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1861 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image105.png"
     1862  o:title=""/>
     1863</v:shape><![endif]--><![if !vml]><img width=624 height=535
     1864src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image106.gif"
     1865v:shapes="Picture_x0020_53"><![endif]></span></p>
    18631866
    18641867<p class=MsoNormal>Move your cursor around the plot; it will show values and <span
     
    18671870coefficients for the 11BM data and some amongst the various background
    18681871parameters; this probably necessitated the <span class=SpellE>Levenberg</span>-Marquardt
    1869 damping. If you closely look at the difference curve for the 11BM data, you’ll
    1870 see that it isn’t particularly smooth.</p>
    1871 
    1872 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1873  id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    1874  height:450pt;visibility:visible;mso-wrap-style:square'>
    1875  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image051.png"
    1876   o:title=""/>
    1877 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1878 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image084.gif"
    1879 v:shapes="Picture_x0020_27"><![endif]></span></p>
    1880 
    1881 <p class=MsoNormal>I’ve zoomed in a lot. It might be better to use a background
    1882 function with more flexibility; select <b style='mso-bidi-font-weight:normal'><span
    1883 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1884 mso-hansi-theme-font:minor-latin'>Background</span></b> under the <b
    1885 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1886 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>PWDR
    1887 11BM_NAC.fxye Bank 1</span></b> entry in the GSAS-II data tree. Change the <b
    1888 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1889 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background
    1890 function</span></b> to <b style='mso-bidi-font-weight:normal'><span
    1891 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1892 mso-hansi-theme-font:minor-latin'>log interpolate</span></b> and set the <b
    1893 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1894 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>No. <span
    1895 class=SpellE>coeff</span>.</span></b> to <b style='mso-bidi-font-weight:normal'><span
    1896 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1897 mso-hansi-theme-font:minor-latin'>12</span></b>. That will put 12 fixed points
    1898 with variable magnitude across the 2&#920; range with more of them at low
    1899 2&#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:
    1901 minor-latin'>Calculate/Refine</span></b>; the 1<sup>st</sup> histogram will
    1902 start with a very high residual, but it drops rapidly. Repeat <b
    1903 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1904 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1905 to ensure convergence; my residual <span class=SpellE>R<sub>w</sub></span>=8.094%
    1906 and that x-ray difference curve is much flatter.</p>
    1907 
    1908 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1909  id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    1910  height:450pt;visibility:visible;mso-wrap-style:square'>
    1911  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image053.png"
    1912   o:title=""/>
    1913 </v:shape><![endif]--><![if !vml]><img width=700 height=600
    1914 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image085.gif"
    1915 v:shapes="Picture_x0020_28"><![endif]></span></p>
     1872damping. </p>
    19161873
    19171874<h2>Step 5. Structure refinement</h2>
     
    19271884
    19281885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1929  id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
    1930  height:225pt;visibility:visible;mso-wrap-style:square'>
    1931  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image005.png"
    1932   o:title=""/>
    1933 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    1934 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image061.gif"
    1935 v:shapes="Picture_x0020_29"><![endif]></span></p>
     1886 id="Picture_x0020_54" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:468pt;
     1887 height:163.5pt;visibility:visible;mso-wrap-style:square'>
     1888 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image107.png"
     1889  o:title=""/>
     1890</v:shape><![endif]--><![if !vml]><img width=624 height=218
     1891src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image108.gif"
     1892v:shapes="Picture_x0020_54"><![endif]></span></p>
    19361893
    19371894<p class=MsoNormal>To refine parameters double click the <b style='mso-bidi-font-weight:
     
    19411898
    19421899<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1943  id="Picture_x0020_30" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:259.5pt;
    1944  height:252pt;visibility:visible;mso-wrap-style:square'>
    1945  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image055.png"
    1946   o:title=""/>
    1947 </v:shape><![endif]--><![if !vml]><img width=346 height=336
    1948 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image086.gif"
    1949 v:shapes="Picture_x0020_30"><![endif]></span></p>
     1900 id="Picture_x0020_55" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:171.75pt;
     1901 height:150pt;visibility:visible;mso-wrap-style:square'>
     1902 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image109.png"
     1903  o:title=""/>
     1904</v:shape><![endif]--><![if !vml]><img width=229 height=200
     1905src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image110.gif"
     1906v:shapes="Picture_x0020_55"><![endif]></span></p>
    19501907
    19511908<p class=MsoNormal>Select both <b style='mso-bidi-font-weight:normal'><span
     
    19581915mso-hansi-theme-font:minor-latin'>OK</span></b>.<span
    19591916style='mso-spacerun:yes'>  </span>Do not be concerned about atoms on special
    1960 positions, GSAS-II will determine the refinement rules for these. The Atoms window
    1961 will show the selected flags.</p>
    1962 
    1963 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1964  id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    1965  height:225pt;visibility:visible;mso-wrap-style:square'>
    1966  <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image057.png"
    1967   o:title=""/>
    1968 </v:shape><![endif]--><![if !vml]><img width=700 height=300
    1969 src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image087.gif"
    1970 v:shapes="Picture_x0020_31"><![endif]></span></p>
     1917positions, GSAS-II will determine the refinement rules for these. The Atoms
     1918window will show the selected flags.</p>
     1919
     1920<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1921 id="Picture_x0020_56" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:468pt;
     1922 height:163.5pt;visibility:visible;mso-wrap-style:square'>
     1923 <v:imagedata src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image111.png"
     1924  o:title=""/>
     1925</v:shape><![endif]--><![if !vml]><img width=624 height=218
     1926src="TOF%20combined%20XN%20Rietveld%20refinement%20in%20GSAS_files/image112.gif"
     1927v:shapes="Picture_x0020_56"><![endif]></span></p>
    19711928
    19721929<p class=MsoNormal>Do this for <b style='mso-bidi-font-weight:normal'><span
     
    19751932bother setting <b style='mso-bidi-font-weight:normal'><span style='font-family:
    19761933"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1977 minor-latin'>X-coordinates</span></b> as they are fixed in this structure.</p>
     1934minor-latin'>X-coordinates</span></b> as they are fixed in <span class=GramE>this</span>
     1935structure.</p>
    19781936
    19791937<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    19801938style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19811939mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b> twice to ensure
    1982 convergence; my <span class=SpellE>R<sub>w</sub></span>=7.707%.</p>
     1940convergence; my <span class=SpellE>R<sub>w</sub></span>=7.822%.</p>
    19831941
    19841942<h2>Step 6. Further work</h2>
     
    19881946phase in each data set. These should be made equivalent as appropriate;
    19891947otherwise they may take on odd values in some cases. After including them, my
    1990 residual was <span class=SpellE>R<sub>w</sub></span>=6.613% for 75 parameters
     1948residual was <span class=SpellE>R<sub>w</sub></span>=6.834% for 75 parameters
    19911949and 40243 profile observations.</p>
    19921950
  • Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS_files/filelist.xml

    r2390 r3074  
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  • Tutorials/TOF-CW Joint Refinement/TOF combined XN Rietveld refinement in GSAS_files/props065.xml

    r2390 r3074  
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