Changeset 3569


Ignore:
Timestamp:
Aug 23, 2018 4:28:24 PM (5 years ago)
Author:
toby
Message:

fix some tutorial typos

Location:
Tutorials
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/CWInstDemo/FindProfParamCW.htm

    r3553 r3569  
    2525  <o:Author>Brian Toby</o:Author>
    2626  <o:LastAuthor>Brian Toby</o:LastAuthor>
    27   <o:Revision>3</o:Revision>
    28   <o:TotalTime>302</o:TotalTime>
     27  <o:Revision>4</o:Revision>
     28  <o:TotalTime>308</o:TotalTime>
    2929  <o:Created>2018-04-21T19:50:00Z</o:Created>
    30   <o:LastSaved>2018-04-21T19:51:00Z</o:LastSaved>
     30  <o:LastSaved>2018-08-23T20:44:00Z</o:LastSaved>
    3131  <o:Pages>13</o:Pages>
    32   <o:Words>2521</o:Words>
    33   <o:Characters>14376</o:Characters>
     32  <o:Words>2546</o:Words>
     33  <o:Characters>14518</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
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    … …  
    713731Parameters from a Standard<o:p></o:p></span></h1>
    714732
    715 <P><B>A video version of this tutorial is available at
    716 <A href="https://anl.box.com/v/FindProfParamCW" target="_blank">
    717 https://anl.box.com/v/FindProfParamCW</A></B></P>
    718 
    719 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    720 
    721 <p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is
    722 to determine approximate instrument profile parameters by a quick peak fit to a
     733<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     734
     735<p class=MsoNormal>A video version of this tutorial is available at <span
     736style='mso-field-code:" HYPERLINK \0022https\:\/\/anl\.box\.com\/v\/FindProfParamCW\0022 \\t \0022_blank\0022 "'><span
     737class=MsoHyperlink><b>https://anl.box.com/v/FindProfParamCW</b></span></span></p>
     738
     739<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
     740
     741<p class=MsoNormal><span style='font-size:14.0pt'>The goal of this exercise is to
     742determine approximate instrument profile parameters by a quick peak fit to a
    723743sample with a lab diffractometer. Ideally, one should use a material or mixture
    724744of materials that has peaks over the entire range where you collect data and
    … …  
    762782directory (download from <a
    763783href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
    764 After selecting this file, answer yes to ÒIs this the file you want?Ó<o:p></o:p></span></p>
     784After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p>
    765785
    766786<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    772792
    773793<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
    774 titled, ÒChoose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
    775 Scan 1 (or Cancel for default)Ó since we do not have a set of parameters to
     794titled, "Choose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
     795Scan 1 (or Cancel for default)" since we do not have a set of parameters to
    776796read, we must use a default set. <b style='mso-bidi-font-weight:normal'>Press
    777797Cancel</b>.<o:p></o:p></span></p>
    … …  
    838858normal'>Click on the Limits</b> data tree item, and either change the <span
    839859class=SpellE>Tmin</span> value from 10 to 20 or in the plot <b
    840 style='mso-bidi-font-weight:normal'>ÒdragÓ the green line to the right</b> to
     860style='mso-bidi-font-weight:normal'>"drag" the green line to the right</b> to
    841861approximately 20 degrees. <o:p></o:p></span></p>
    842862
    … …  
    857877
    858878<p class=MsoNormal><span style='font-size:14.0pt'>To define peaks, <b
    859 style='mso-bidi-font-weight:normal'>click on the ÒPeak List</b>Ó data tree
    860 item. Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
     879style='mso-bidi-font-weight:normal'>click on the "Peak List</b>" data tree item.
     880Note that as below, the peak list is initially empty. <o:p></o:p></span></p>
    861881
    862882<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    … …  
    890910style='font-size:14.0pt'>Repeat this for all 8 peaks</span></b><span
    891911style='font-size:14.0pt'> in the pattern. Note that if a peak is entered in the
    892 wrong place <span class=GramE>it can be moved by ÒdraggingÓ it with the mouse</span>,
     912wrong place <span class=GramE>it can be moved by "dragging" it with the mouse</span>,
    893913or use a right-click to delete it. Be careful to make sure two peaks are not
    894914entered in the same place by accident<span class=GramE>,.</span><o:p></o:p></span></p>
    … …  
    920940
    921941<p class=MsoNormal><span style='font-size:14.0pt'>By default, the peak
    922 intensities <span class=GramE>are flagged as to be varied</span>, but not any of
    923 the other parameters. It is wise to refine them all, but we want to make sure
    924 the parameters have a chance to converge one step at a time and we should start
    925 with only the intensities.<span style="mso-spacerun:yes">&nbsp; </span>Use the <b
    926 style='mso-bidi-font-weight:normal'>Peak Fitting/<span class=SpellE>Peakfit</span></b>
    927 menu item to perform a peak refinement. You will be asked for a name to save
    928 the project (enter a name such as <span class=SpellE>peakfit.gpx</span> and
    929 press Save). The peaks are then fit, here optimizing only the intensity values.
    930 The console window shows the details of the refinement:<o:p></o:p></span></p>
     942intensities <span class=GramE>are flagged as to be varied</span>, but not any
     943of the other parameters. It is wise to refine them all, but we want to make
     944sure the parameters have a chance to converge one step at a time and we should
     945start with only the intensities.<span style="mso-spacerun:yes">&nbsp;
     946</span>Use the <b style='mso-bidi-font-weight:normal'>Peak Fitting/<span
     947class=SpellE>Peakfit</span></b> menu item to perform a peak refinement. You
     948will be asked for a name to save the project (enter a name such as <span
     949class=SpellE>peakfit.gpx</span> and press Save). The peaks are then fit, here
     950optimizing only the intensity values. The console window shows the details of
     951the refinement:<o:p></o:p></span></p>
    931952
    932953<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    940961style='font-size:14.0pt'><o:p></o:p></span></p>
    941962
    942 <p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is because
    943 the default peak parameters describe a peak shape that is significantly sharper
    944 than what is actually present for these data; the step size is actually fine.
    945 This warning will later go away, but if it did not this would indicate that it
    946 would be better to recollect the data with a step size decreased by a factor of
    947 3-4. <o:p></o:p></span></p>
     963<p class=MsoNormal><span style='font-size:14.0pt'>The warning at the end is
     964because the default peak parameters describe a peak shape that is significantly
     965sharper than what is actually present for these data; the step size is actually
     966fine. This warning will later go away, but if it did not this would indicate
     967that it would be better to recollect the data with a step size decreased by a
     968factor of 3-4. <o:p></o:p></span></p>
    948969
    949970<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    967988style='font-size:14.0pt'><span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
    968989
    969 <p class=MsoNormal><span style='font-size:14.0pt'>Select Òvary allÓ and press
     990<p class=MsoNormal><span style='font-size:14.0pt'>Select "vary all" and press
    970991OK. Now all peak positions and areas will be refined.<o:p></o:p></span></p>
    971992
    … …  
    9971018<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    9981019
    999 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
    1000 7: Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
     1020<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 7:
     1021Refine peak areas, heights and widths (optional)<o:p></o:p></span></h3>
    10011022
    10021023<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    11151136tree item and <b style='mso-bidi-font-weight:normal'>remove refinement of sigma
    11161137&amp; gamma</b> for all peaks by double-clicking on the refine column headers
    1117 for each and select ÒN &#8211; vary noneÓ so that the table appears as below:<o:p></o:p></span></p>
     1138for each and select "N &#8211; vary none" so that the table appears as below:<o:p></o:p></span></p>
    11181139
    11191140<p class=MsoNormal><span style='font-size:14.0pt'><!--[if gte vml 1]><v:shape
    … …  
    12431264mso-bidi-font-family:Symbol'><span style='mso-list:Ignore'>á<span
    12441265style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1245 style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs (points):</span></b><span
    1246 style='font-size:14.0pt'> these are the widths for the individual reflections
    1247 unconstrained. Note that they agree well with the fitted curves (dashed
    1248 lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
     1266style='mso-bidi-font-weight:normal'><span style='font-size:14.0pt'>Plus signs
     1267(points):</span></b><span style='font-size:14.0pt'> these are the widths for
     1268the individual reflections unconstrained. Note that they agree well with the
     1269fitted curves (dashed lines).<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
    12491270
    12501271<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    12511272
    12521273<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
    1253 style='font-size:14.0pt'>These profile terms are more than adequate for most structural
    1254 fitting problems, but it should be noted that these values are not sufficient
    1255 to obtain quantitative measurements of <span class=SpellE>microstrain</span> and/or
    1256 crystallite size. To obtain even better terms the instrument profile is best
    1257 determined by a Rietveld fit for (with a standard where <span class=SpellE>microstrain</span>
    1258 and size are known to be negligible or at least have certified values) Those certified
    1259 values should be set as input values and not refined to allow U, V, W, X, and Y
    1260 to be further refined. Ideally, in addition to higher angle data, the sample would
    1261 also have lower angle peaks and SH/L can also be refined. <o:p></o:p></span></i></p>
     1274style='font-size:14.0pt'>These profile terms are more than adequate for most
     1275structural fitting problems, but it should be noted that these values are not
     1276sufficient to obtain quantitative measurements of <span class=SpellE>microstrain</span>
     1277and/or crystallite size. To obtain even better terms the instrument profile is
     1278best determined by a Rietveld fit for (with a standard where <span
     1279class=SpellE>microstrain</span> and size are known to be negligible or at least
     1280have certified values) Those certified values should be set as input values and
     1281not refined to allow U, V, W, X, and Y to be further refined. Ideally, in
     1282addition to higher angle data, the sample would also have lower angle peaks and
     1283SH/L can also be refined. <o:p></o:p></span></i></p>
    12621284
    12631285<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    12681290
    12691291<p class=MsoNormal><span style='font-size:14.0pt'>The obvious question will be
    1270 how well do these parameters fit the data? To test this, we can start a new refinement
    1271 using these parameters and see how well they do. <o:p></o:p></span></p>
     1292how well do these parameters fit the data? To test this, we can start a new
     1293refinement using these parameters and see how well they do. <o:p></o:p></span></p>
    12721294
    12731295<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    12911313directory (downloaded already from <a
    12921314href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/CWInstDemo/data/</a>).
    1293 After selecting this file, answer yes to ÒIs this the file you want?Ó<o:p></o:p></span></p>
     1315After selecting this file, answer yes to "Is this the file you want?"<o:p></o:p></span></p>
    12941316
    12951317<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    13011323
    13021324<p class=MsoNormal><span style='font-size:14.0pt'>The next dialog to appear is
    1303 titled, ÒChoose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
     1325titled, "Choose inst. <span class=SpellE>Param</span> file for LaB6_Jan2018.raw
    13041326Scan 1 unlike before, we do have profile terms to read, from the file created
    13051327in Step 10, above. Select the file written before (such as &lt;<span
    13061328class=SpellE><i style='mso-bidi-font-style:normal'>MyInstrument</i></span><i
    1307 style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm )</span>
    1308 and <b style='mso-bidi-font-weight:normal'>press OK</b>. <span
    1309 style="mso-spacerun:yes">&nbsp;</span>Note that you may need to change the file
    1310 filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
     1329style='mso-bidi-font-style:normal'>&gt;</i>20-<span class=GramE>70deg.instparm
     1330)</span> and <b style='mso-bidi-font-weight:normal'>press OK</b>.<span
     1331style="mso-spacerun:yes">&nbsp; </span>Note that you may need to change the
     1332file filter to see files of <span class=GramE>type .<span class=SpellE>instparm</span></span>.
    13111333<o:p></o:p></span></p>
    13121334
    … …  
    13241346
    13251347<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1326 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1070"
     1348mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_24" o:spid="_x0000_i1048"
    13271349 type="#_x0000_t75" style='width:377pt;height:183pt;visibility:visible;
    13281350 mso-wrap-style:square'>
    … …  
    13371359
    13381360<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1339 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1069"
     1361mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1049"
    13401362 type="#_x0000_t75" style='width:372pt;height:83pt;visibility:visible;
    13411363 mso-wrap-style:square'>
    … …  
    13451367style='font-size:14.0pt'><o:p></o:p></span></p>
    13461368
    1347 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.3:
    1348 Add Phase<o:p></o:p></span></h3>
     1369<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     13702.3: Add Phase<o:p></o:p></span></h3>
    13491371
    13501372<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    13601382
    13611383<p class=MsoNormal><span style='font-size:14.0pt'>The symmetry and cell need to
    1362 be edited on the new phaseÕs General tab. <b style='mso-bidi-font-weight:normal'>Click
     1384be edited on the new phase's General tab. <b style='mso-bidi-font-weight:normal'>Click
    13631385on the Space Group Button</b> (which defaults to P1) and <b style='mso-bidi-font-weight:
    1364 normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes &#8211;
    1365 though in this case since this is a standard setting, omitting the spaces works
    1366 too. <span class=GramE>The space group symmetry information is displayed</span>,
    1367 <span class=GramE><b style='mso-bidi-font-weight:normal'>click OK</b></span>. <o:p></o:p></span></p>
    1368 
    1369 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1370 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1068"
     1386normal'>enter P m -3 m</b> (note use of spaces to separate symmetry axes
     1387&#8211; though in this case since this is a standard setting, omitting the
     1388spaces works too. <span class=GramE>The space group symmetry information is
     1389displayed</span>, <span class=GramE><b style='mso-bidi-font-weight:normal'>click
     1390OK</b></span>. <o:p></o:p></span></p>
     1391
     1392<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1393mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1050"
    13711394 type="#_x0000_t75" style='width:191pt;height:246pt;visibility:visible;
    13721395 mso-wrap-style:square'>
    … …  
    13861409<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
    13871410style='font-size:14.0pt;mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1388  id="Picture_x0020_38" o:spid="_x0000_i1067" type="#_x0000_t75" style='width:5in;
     1411 id="Picture_x0020_38" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
    13891412 height:135pt;visibility:visible;mso-wrap-style:square'>
    13901413 <v:imagedata src="FindProfParamCW_files/image053.png" o:title=""/>
    … …  
    14021425
    14031426<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1404 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1066"
     1427mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052"
    14051428 type="#_x0000_t75" style='width:505pt;height:71pt;visibility:visible;
    14061429 mso-wrap-style:square'>
    … …  
    14171440
    14181441<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1419 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1065"
     1442mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30" o:spid="_x0000_i1053"
    14201443 type="#_x0000_t75" style='width:94pt;height:106pt;visibility:visible;
    14211444 mso-wrap-style:square'>
    … …  
    14261449
    14271450<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    1428 style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'> (neutral
    1429 atoms are usually preferred) from that pull-down and the period table window
    1430 closes. This atom is located at position 0,0,0 so no further editing is needed.
    1431 For completeness add the second by using the <b style='mso-bidi-font-weight:
     1451style='font-size:14.0pt'>Select La</span></b><span style='font-size:14.0pt'>
     1452(neutral atoms are usually preferred) from that pull-down and the period table
     1453window closes. This atom is located at position 0,0,0 so no further editing is
     1454needed. For completeness add the second by using the <b style='mso-bidi-font-weight:
    14321455normal'>Edit Atoms/Append atom</b> menu item again. <span class=GramE>to</span>
    14331456insert an atom. For the second atom, change the type to boron by <b
    14341457style='mso-bidi-font-weight:normal'>Double-Clicking</b> on the <b
    14351458style='mso-bidi-font-weight:normal'>Type</b> value (H) and selecting B (the
    1436 only choice) from the pull-down. The coordinates for this atom are 0.1975,0.5,0.5
    1437 so the x, y and z values must be edited.<o:p></o:p></span></p>
    1438 
    1439 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1440 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1064"
     1459only choice) from the pull-down. The coordinates for this atom are
     14600.1975,0.5,0.5 so the x, y and z values must be edited.<o:p></o:p></span></p>
     1461
     1462<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1463mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1054"
    14411464 type="#_x0000_t75" style='width:513pt;height:56pt;visibility:visible;
    14421465 mso-wrap-style:square'>
    … …  
    14461469style='font-size:14.0pt'><o:p></o:p></span></p>
    14471470
    1448 <p class=MsoNormal><span style='font-size:14.0pt'>Note that the site multiplicities
    1449 indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>, as is expected.<o:p></o:p></span></p>
    1450 
    1451 <p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    1452 
    1453 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.4:
    1454 Link Histogram and Phase<o:p></o:p></span></h3>
     1471<p class=MsoNormal><span style='font-size:14.0pt'>Note that the site
     1472multiplicities indicate that the stoichiometry is La<sub>1</sub>B<sub>6</sub>,
     1473as is expected.<o:p></o:p></span></p>
     1474
     1475<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
     1476
     1477<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     14782.4: Link Histogram and Phase<o:p></o:p></span></h3>
    14551479
    14561480<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    14581482<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    14591483style='font-size:14.0pt'>Click</span></b><span style='font-size:14.0pt'> on the
    1460 <b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that there
    1461 are no associated histograms:<o:p></o:p></span></p>
    1462 
    1463 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1464 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1063"
     1484<b style='mso-bidi-font-weight:normal'>Data tab</b> for the phase. Note that
     1485there are no associated histograms:<o:p></o:p></span></p>
     1486
     1487<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1488mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1055"
    14651489 type="#_x0000_t75" style='width:626pt;height:125pt;visibility:visible;
    14661490 mso-wrap-style:square'>
    … …  
    14751499normal'>Edit Phase/Add Powder Histogram</b> menu command. <b style='mso-bidi-font-weight:
    14761500normal'>Select</b> the one histogram and <b style='mso-bidi-font-weight:normal'>press
    1477 OK</b>. <span style="mso-spacerun:yes">&nbsp;</span><o:p></o:p></span></p>
    1478 
    1479 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1480 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1062"
     1501OK</b>.<span style="mso-spacerun:yes">&nbsp; </span><o:p></o:p></span></p>
     1502
     1503<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1504mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_36" o:spid="_x0000_i1056"
    14811505 type="#_x0000_t75" style='width:250pt;height:190pt;visibility:visible;
    14821506 mso-wrap-style:square'>
    … …  
    14861510style='font-size:14.0pt'><o:p></o:p></span></p>
    14871511
    1488 <p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed
    1489 of the new parameters added here:<o:p></o:p></span></p>
    1490 
    1491 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1492 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1061"
     1512<p class=MsoNormal><span style='font-size:14.0pt'>Nothing needs to be changed of
     1513the new parameters added here:<o:p></o:p></span></p>
     1514
     1515<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1516mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1057"
    14931517 type="#_x0000_t75" style='width:490pt;height:268pt;visibility:visible;
    14941518 mso-wrap-style:square'>
    … …  
    15001524<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    15011525
    1502 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.5:
    1503 Refine Histogram Parameters<o:p></o:p></span></h3>
     1526<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     15272.5: Refine Histogram Parameters<o:p></o:p></span></h3>
    15041528
    15051529<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    15111535
    15121536<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1513 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1060"
     1537mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1058"
    15141538 type="#_x0000_t75" style='width:311pt;height:95pt;visibility:visible;
    15151539 mso-wrap-style:square'>
    … …  
    15391563is on by default. We will <u>not refine</u> any of the Instrument parameters
    15401564but we will refine the <b style='mso-bidi-font-weight:normal'>histogram scale
    1541 factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample Parameters</b>.<o:p></o:p></span></p>
    1542 
    1543 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1544 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1058"
     1565factor (only)</b> on the <b style='mso-bidi-font-weight:normal'>Sample
     1566Parameters</b>.<o:p></o:p></span></p>
     1567
     1568<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1569mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_34" o:spid="_x0000_i1060"
    15451570 type="#_x0000_t75" style='width:391pt;height:177pt;visibility:visible;
    15461571 mso-wrap-style:square'>
    … …  
    15611586
    15621587<p class=MsoNormal><span style='font-size:14.0pt'>The fit is not very good. <b
    1563 style='mso-bidi-font-weight:normal'>Clicking</b> on the histogramÕs (<b
     1588style='mso-bidi-font-weight:normal'>Clicking</b> on the histogram's (<b
    15641589style='mso-bidi-font-weight:normal'>PWDR</b>) data tree item and zooming in
    15651590shows that the <span class=GramE>tick are</span> not well aligned with the
    … …  
    15671592
    15681593<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1569 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1057"
     1594mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1061"
    15701595 type="#_x0000_t75" style='width:419pt;height:309pt;visibility:visible;
    15711596 mso-wrap-style:square'>
    … …  
    15771602<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    15781603
    1579 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.6:
    1580 Refine an additional Histogram Parameter<o:p></o:p></span></h3>
     1604<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     16052.6: Refine an additional Histogram Parameter<o:p></o:p></span></h3>
    15811606
    15821607<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    … …  
    15891614
    15901615<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1591 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1056"
     1616mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1062"
    15921617 type="#_x0000_t75" style='width:338pt;height:192pt;visibility:visible;
    15931618 mso-wrap-style:square'>
    … …  
    16061631
    16071632<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1608 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1055"
     1633mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1063"
    16091634 type="#_x0000_t75" style='width:425pt;height:315pt;visibility:visible;
    16101635 mso-wrap-style:square'>
    … …  
    16151640
    16161641<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1617 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1054"
     1642mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_43" o:spid="_x0000_i1064"
    16181643 type="#_x0000_t75" style='width:425pt;height:296pt;visibility:visible;
    16191644 mso-wrap-style:square'>
    … …  
    16231648style='font-size:14.0pt'><o:p></o:p></span></p>
    16241649
    1625 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.6:
    1626 Turn on Le Bail fitting<o:p></o:p></span></h3>
     1650<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     16512.6: Turn on Le Bail fitting<o:p></o:p></span></h3>
    16271652
    16281653<p class=MsoNormal><span style='font-size:14.0pt'>Part of the problem in the
    … …  
    16371662
    16381663<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1639 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1053"
     1664mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1065"
    16401665 type="#_x0000_t75" style='width:469pt;height:97pt;visibility:visible;
    16411666 mso-wrap-style:square'>
    … …  
    16491674<p class=MsoNormal><span style='font-size:14.0pt'>Use the <b style='mso-bidi-font-weight:
    16501675normal'>Calculate/Refine</b> menu item to start another refinement.<span
    1651 style="mso-spacerun:yes">&nbsp; </span>A warning message that ÒSteepest
    1652 Descents dominatesÓ this is because a high degree of parameter correlation
     1676style="mso-spacerun:yes">&nbsp; </span>A warning message that "Steepest
     1677Descents dominates" this is because a high degree of parameter correlation
    16531678occurs as the reflection intensities change. The fit does not improve very much
    16541679if <b style='mso-bidi-font-weight:normal'>Calculate/Refine</b> is used a second
    … …  
    16571682<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></h3>
    16581683
    1659 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.7:
    1660 Fit Lattice<o:p></o:p></span></h3>
     1684<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     16852.7: Fit Lattice<o:p></o:p></span></h3>
    16611686
    16621687<p class=MsoNormal><span style='font-size:14.0pt'>While this should not be
    … …  
    16641689not quite line up. In a less dense sample it might be reasonable to refine the
    16651690sample transparency, but here the only reasonable parameter is to refine the
    1666 lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>Õs <b
     1691lattice. On the <b style='mso-bidi-font-weight:normal'>Phase</b>'s <b
    16671692style='mso-bidi-font-weight:normal'>General</b> tab press the <b
    16681693style='mso-bidi-font-weight:normal'>Refine unit cell</b> control.<o:p></o:p></span></p>
    16691694
    16701695<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1671 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1052"
     1696mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_46" o:spid="_x0000_i1066"
    16721697 type="#_x0000_t75" style='width:354pt;height:129pt;visibility:visible;
    16731698 mso-wrap-style:square'>
    … …  
    16811706positioning of the peaks improves significantly. <o:p></o:p></span></p>
    16821707
    1683 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.8:
    1684 Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
     1708<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     17092.8: Fit <span class=SpellE>MicroStrain</span><o:p></o:p></span></h3>
    16851710
    16861711<p class=MsoNormal><span style='font-size:14.0pt'>The remaining major problem
    16871712is that we have not treated the sample broadening and LaB6 does have some <span
    1688 class=SpellE>microstrain</span>. That can be refined on <span class=GramE>the <span
    1689 style="mso-spacerun:yes">&nbsp;</span>s</span>. One is that can be refined with
    1690 the <b style='mso-bidi-font-weight:normal'>Phase</b>Õs <b style='mso-bidi-font-weight:
     1713class=SpellE>microstrain</span>. That can be refined with the <b
     1714style='mso-bidi-font-weight:normal'>Phase</b>'s <b style='mso-bidi-font-weight:
    16911715normal'>Data</b> tab with the <span class=SpellE>microstrain</span> control.<o:p></o:p></span></p>
    16921716
    16931717<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1694 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1051"
     1718mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1067"
    16951719 type="#_x0000_t75" style='width:729pt;height:104pt;visibility:visible;
    16961720 mso-wrap-style:square'>
    … …  
    17121736
    17131737<p class=MsoNormal><i style='mso-bidi-font-style:normal'><span
    1714 style='font-size:14.0pt'>This shows why if determination of <span class=SpellE>microstrain</span>
    1715 and/or crystallite size broadening <span class=GramE>is intended to be measured</span>
    1716 quantitatively, the instrument profile is best determined by a Rietveld fit and
    1717 with fixed (known) values for the <span class=SpellE>microstrain</span> and
    1718 size in the standard. <o:p></o:p></span></i></p>
    1719 
    1720 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.9:
    1721 Additional Parameters<o:p></o:p></span></h3>
     1738style='font-size:14.0pt'>This shows why if you are planning to measure <span
     1739class=SpellE>microstrain</span> and/or crystallite size quantitatively, you
     1740should determine instrument profile using a Rietveld fit with a standard with known
     1741values for the <span class=SpellE>microstrain</span> and size. Fix the size and
     1742<span class=SpellE>microstrain</span> to the known values when fitting the data
     1743from the standard. <o:p></o:p></span></i></p>
     1744
     1745<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     17462.9: Additional Parameters<o:p></o:p></span></h3>
    17221747
    17231748<p class=MsoNormal><span style='font-size:14.0pt'>For these data, it appears
    … …  
    17271752
    17281753<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1729 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1050"
     1754mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_47" o:spid="_x0000_i1068"
    17301755 type="#_x0000_t75" style='width:277pt;height:88pt;visibility:visible;
    17311756 mso-wrap-style:square'>
    … …  
    17391764
    17401765<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1741 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1049"
     1766mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_49" o:spid="_x0000_i1069"
    17421767 type="#_x0000_t75" style='width:627pt;height:363pt;visibility:visible;
    17431768 mso-wrap-style:square'>
    … …  
    17491774<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    17501775
    1751 <h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step 2.10:
    1752 Profile Term Quality Check<o:p></o:p></span></h3>
     1776<h3><span style='font-size:14.0pt;mso-bidi-font-family:"Times New Roman"'>Step
     17772.10: Profile Term Quality Check<o:p></o:p></span></h3>
    17531778
    17541779<p class=MsoNormal><span style='font-size:14.0pt'>The quality of the profile
    1755 parameters we previously fit can be demonstrated by turning off refinement of the
    1756 <span class=SpellE>microstrain</span> term and refining the U, V, W and X &amp;
    1757 Y terms. This produces a small improvement in the fit (expected as one fitting
    1758 parameter as been replaced by 5), but the changes are very small, as noted by
    1759 the Instrument Parameter terms plot:<o:p></o:p></span></p>
    1760 
    1761 <p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
    1762 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1048"
     1780parameters we previously fit can be demonstrated by turning off refinement of
     1781the <span class=SpellE>microstrain</span> term and refining the U, V, W and X
     1782&amp; Y terms. This produces a small improvement in the fit (expected as one
     1783fitting parameter as been replaced by 5), but the changes are very small, as
     1784noted by the Instrument Parameter terms plot:<o:p></o:p></span></p>
     1785
     1786<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     1787mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1070"
    17631788 type="#_x0000_t75" style='width:531pt;height:395pt;visibility:visible;
    17641789 mso-wrap-style:square'>

  • Tutorials/FitPeaks/Fit Peaks.htm

    r3559 r3569  
    14871487format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    14881488style='mso-spacerun:yes'>  </span>In those cases, you would change the file
    1489 directory to <b style='mso-bidi-font-weight:normal'><span style='=======
     1489directory to <b style='mso-bidi-font-weight:normal'>
    14901490data file</span></b> menu item to read the data file into the current GSAS-II project.
    1491 This read option is set to read any of the powder data formats defined for GSAS
    1492 (angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other submenu
    1493 items will read the <span class=SpellE><b style='
    1494 '><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1495 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></span></b>
    1496 format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1497 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1498 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
    1499 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc. to see
    1500 them. Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1491Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    15011492minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
    15021493style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    … …  
    16001591style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16011592mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1602 minor-latin'>Limits</span></b> item in the <b style='mso-bidi-font-weight:normal'><span
    1603 style='<<<<<<< .mine
    1604 mso-hansi-theme-font:minor-latin'><span style='font-family:
    1605 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>GSAS-II
    1606 data tree</span></span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
     1593minor-latin'>Limits</span></b> item in the <b
     1594style='mso-bidi-font-weight:normal'>
     1595<span style='font-family:
     1596"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
     1597GSAS-II
     1598data tree</span></b>. Use the <b style='mso-bidi-font-weight:normal'><span
    16071599style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16081600mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New:</span></b>
    … …  
    16131605style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16141606mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
    1615 to <b style='mso-bidi-font-weight:normal'><span style='<<<<<<< .mine
    1616 mso-ascii-theme-font:minor-latin'><span
     1607to <b style='mso-bidi-font-weight:normal'><span
    16171608style='font-family:"Calibri",sans-serif;mso-hansi-theme-font:minor-latin;
    1618 mso-bidi-theme-font:minor-latin'>4</span></span></b> and <b style='mso-bidi-font-weight:
     1609mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:
    16191610normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16201611minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>27.5</span></b>.
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