Changeset 1440


Ignore:
Timestamp:
Jul 24, 2014 10:00:59 AM (7 years ago)
Author:
vondreele
Message:

missing stuff in Fit peaks tutorial & add comment about Show hkl positions.

Location:
trunk/help
Files:
3 added
2 edited

Legend:

Unmodified
Added
Removed
  • trunk/help/Fit Peaks.htm

    r1434 r1440  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>2</o:Revision>
    26   <o:TotalTime>845</o:TotalTime>
     25  <o:Revision>3</o:Revision>
     26  <o:TotalTime>857</o:TotalTime>
    2727  <o:Created>2014-07-21T14:48:00Z</o:Created>
    28   <o:LastSaved>2014-07-21T14:48:00Z</o:LastSaved>
     28  <o:LastSaved>2014-07-24T14:58:00Z</o:LastSaved>
    2929  <o:Pages>12</o:Pages>
    30   <o:Words>2763</o:Words>
    31   <o:Characters>15750</o:Characters>
     30  <o:Words>2797</o:Words>
     31  <o:Characters>15949</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    33   <o:Lines>131</o:Lines>
    34   <o:Paragraphs>36</o:Paragraphs>
    35   <o:CharactersWithSpaces>18477</o:CharactersWithSpaces>
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     34  <o:Paragraphs>37</o:Paragraphs>
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    3636  <o:Version>14.00</o:Version>
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    900902        mso-hansi-font-family:Tahoma;
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    11061114</style>
    11071115<![endif]--><!--[if gte mso 9]><xml>
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    11171125<div class=WordSection1>
    11181126
    1119 <h1>Fit Peaks/Autoindexing in GSAS-II </h1>
     1127<h1>Fit Peaks/<span class=SpellE>Autoindexing</span> in GSAS-II </h1>
    11201128
    11211129<p class=MsoNormal>In this exercise you will use GSAS-II to search for a unit
     
    11351143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11361144Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
    1137 data file</span></b> menu item to read the data file into the current GSAS-II
    1138 project. This read option is set to read any of the powder data formats defined
    1139 for GSAS (angles in centidegrees, TOF in µsec). Other submenu items will read
    1140 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1141 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1142 Calibri;mso-bidi-theme-font:minor-latin'>cif</span></b> format or the <b
    1143 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1144 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1145 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b> format (angles in
    1146 degrees) used by Topas, etc.<span style='mso-spacerun:yes'>  </span>Change the
    1147 file directory to <b style='mso-bidi-font-weight:normal'><span
    1148 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1149 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1150 minor-latin'>Exercises/LaB6</span></b><span style='font-family:"Calibri","sans-serif";
    1151 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1152 Calibri;mso-bidi-theme-font:minor-latin'> to find the file; you may need to
    1153 change the file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b>
    1154 to find the desired file.</span></p>
     1145data file</span></b> menu item to read the data file into the current GSAS-II project.
     1146This read option is set to read any of the powder data formats defined for GSAS
     1147(angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other submenu
     1148items will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1149style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1150mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1151minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
     1152style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1153mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1154Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
     1155in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1156style='mso-spacerun:yes'>  </span>Change the file directory to <b
     1157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1158mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1159Calibri;mso-bidi-theme-font:minor-latin'>Exercises/LaB6</span></b><span
     1160style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1161mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1162minor-latin'> to find the file; you may need to change the file type to <b
     1163style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1164file.</span></p>
    11551165
    11561166<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
     
    11661176mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11671177Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a
    1168 Dialog box asking <b style='mso-bidi-font-weight:normal'><span
    1169 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1170 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1171 minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
    1172 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1173 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1174 mso-bidi-theme-font:minor-latin'>Yes</span></b> button to proceed.</p>
     1178Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1179style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1180mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1181minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
     1182style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1183mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1184minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
     1185style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1186mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1187Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
     1188proceed.</p>
    11751189
    11761190<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
     
    11811195Calibri;mso-bidi-theme-font:minor-latin'>11bmb_3844.prm</span></b> instrument
    11821196parameter file is automatically selected; it was produced by 11BM-B instrument
    1183 processing software when the corresponding <b style='mso-bidi-font-weight:normal'><span
    1184 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1185 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1186 minor-latin'>fxye</span></b> file was created from the 12 detector raw data. If
    1187 absent or the name doesn’t match the data file name, a file dialog will appear
    1188 for you to select the correct instrument parameter file.</p>
     1197processing software when the corresponding <span class=SpellE><b
     1198style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1199mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1200Calibri;mso-bidi-theme-font:minor-latin'>fxye</span></b></span> file was
     1201created from the 12 detector raw data. If absent or the name doesn’t match the
     1202data file name, a file dialog will appear for you to select the correct
     1203instrument parameter file.</p>
    11891204
    11901205<p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span
     
    12191234src="Fit%20Peaks_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    12201235
    1221 <p class=MsoNormal>and the plot window will show the powder pattern</p>
     1236<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     1237powder pattern</p>
    12221238
    12231239<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    12411257style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    12421258mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1243 minor-latin'>changed</span></b> row of entry boxes to set <b style='mso-bidi-font-weight:
    1244 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1245 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1246 mso-bidi-theme-font:minor-latin'>Tmin</span></b> and <b style='mso-bidi-font-weight:
    1247 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1248 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1249 mso-bidi-theme-font:minor-latin'>Tmax</span></b> to <b style='mso-bidi-font-weight:
    1250 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1251 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1252 mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:
     1259minor-latin'>changed</span></b> row of entry boxes to set <span class=SpellE><b
     1260style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1261mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1262Calibri;mso-bidi-theme-font:minor-latin'>Tmin</span></b></span> and <span
     1263class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1264"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1265minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tmax</span></b></span>
     1266to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1267mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1268Calibri;mso-bidi-theme-font:minor-latin'>4</span></b> and <b style='mso-bidi-font-weight:
    12531269normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    12541270minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     
    12611277
    12621278<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1263  id="Picture_x0020_29" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:226.5pt;
    1264  height:123.75pt;visibility:visible;mso-wrap-style:square'>
     1279 id="_x0000_i1050" type="#_x0000_t75" style='width:226.5pt;height:123.75pt;
     1280 visibility:visible;mso-wrap-style:square'>
    12651281 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
    12661282</v:shape><![endif]--><![if !vml]><img border=0 width=302 height=165
    1267 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     1283src="Fit%20Peaks_files/image003.png" v:shapes="_x0000_i1050"><![endif]></span></p>
    12681284
    12691285<h2>Step 3: Determine Peak Positions</h2>
     
    12821298normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    12831299minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1284 mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this
    1285 point it is wise to zoom in on the data that will be used for indexing. </p>
     1300mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this point
     1301it is wise to zoom in on the data that will be used for indexing. </p>
    12861302
    12871303<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
     
    12951311  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    12961312</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
    1297 src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
     1313src="Fit%20Peaks_files/image029.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
    12981314then press the left mouse in one corner of the region to be used; holding the
    12991315mouse button down, drag over the region to the opposite corner; a box will be
     
    13111327  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    13121328</v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
    1313 src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
     1329src="Fit%20Peaks_files/image030.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
    13141330style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
    13151331
     
    13361352
    13371353<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1338 auto'>and peaks are shown in the <b style='mso-bidi-font-weight:normal'><span
    1339 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1340 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1341 minor-latin'>Peak List</span></b> window in order of increasing 2<span
    1342 style='font-family:Symbol'>Q</span>.</p>
     1354auto'><span class=GramE>and</span> peaks are shown in the <b style='mso-bidi-font-weight:
     1355normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1356minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1357mso-bidi-theme-font:minor-latin'>Peak List</span></b> window in order of
     1358increasing 2<span style='font-family:Symbol'>Q</span>.</p>
    13431359
    13441360<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1345 auto'><!--[if mso & !supportInlineShapes & supportFields]><span
    1346 style='mso-element:field-begin;mso-field-lock:yes'></span><span
    1347 style='mso-spacerun:yes'> </span>SHAPE <span
    1348 style='mso-spacerun:yes'> </span>\* MERGEFORMAT <span style='mso-element:field-separator'></span><![endif]--><!--[if gte vml 1]><v:rect
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    1351  mso-top-percent:-10001;mso-position-horizontal:absolute;
    1352  mso-position-horizontal-relative:char;mso-position-vertical:absolute;
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    1387 " filled="f" stroked="f">
    1388  <o:lock v:ext="edit" aspectratio="t"/>
    1389  <w:wrap type="none"/>
    1390  <w:anchorlock/>
    1391 </v:rect><![endif]--><!--[if mso & !supportInlineShapes & supportFields]><v:shape
    1392  id="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt'>
    1393  <v:imagedata croptop="-65520f" cropbottom="65520f"/>
    1394 </v:shape><span style='mso-element:field-end'></span><![endif]--></p>
     1361auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29"
     1362 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
     1363 visibility:visible;mso-wrap-style:square'>
     1364 <v:imagedata src="Fit%20Peaks_files/image031.png" o:title=""/>
     1365</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
     1366src="Fit%20Peaks_files/image031.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    13951367
    13961368<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There
     
    14201392normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    14211393minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1422 mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ PeakFit </span></b>on the<b
    1423 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1424 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1425 Calibri;mso-bidi-theme-font:minor-latin'> Peak List </span></b>window. Do <b
    1426 style='mso-bidi-font-weight:normal'>NOT</b> use the <b style='mso-bidi-font-weight:
    1427 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1428 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1429 mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item in the <b
    1430 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1394mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span>
     1395</span></b>on the<b style='mso-bidi-font-weight:normal'><span style='font-family:
     1396"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1397minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> Peak
     1398List </span></b>window. Do <b style='mso-bidi-font-weight:normal'>NOT</b> use
     1399the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1400mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1401Calibri;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> menu item
     1402in the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    14311403mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    14321404Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree</span></b> window;
    1433 that it to be used for Rietveld/Pawley refinements. You will be asked to save the
    1434 current project before the fit will proceed; change directory if desired and
    1435 provide a suitable name (we assume <b style='mso-bidi-font-weight:normal'><span
    1436 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1437 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1438 minor-latin'>LaB6</span></b>). A window will show the progress of the
    1439 refinement and will close when the least-squares fit is complete (usually very
    1440 fast). The plot is updated with the fit, the peak list window is updated with
    1441 the new peak values and a summary of the refinement is shown on the console
    1442 window as well.</p>
     1405that it to be used for <span class=SpellE>Rietveld</span>/Pawley refinements.
     1406You will be asked to save the current project before the fit will proceed;
     1407change directory if desired and provide a suitable name (we assume <b
     1408style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1409mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1410Calibri;mso-bidi-theme-font:minor-latin'>LaB6</span></b>). A window will show
     1411the progress of the refinement and will close when the least-squares fit <span
     1412class=GramE>is</span> complete (usually very fast). The plot is updated with
     1413the fit, the peak list window is updated with the new peak values and a summary
     1414of the refinement is shown on the console window as well.</p>
    14431415
    14441416<p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    14601432style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
    14611433add refinement of the peak positions. This can be done by clicking on all the
    1462 refinement flags for the individual peaks or it is possible to set them all at the
    1463 same time using this recipe: </p>
     1434refinement flags for the individual peaks or it is possible to set them all at
     1435the same time using this recipe: </p>
    14641436
    14651437<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    14661438auto;text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
    14671439style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    1468 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>single-click
    1469 on any value in the table to select it, for example the first peak position. A
    1470 black box appears around the value. </p>
     1440style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     1441class=GramE>single-click</span> on any value in the table to select it, for
     1442example the first peak position. A black box appears around the value. </p>
    14711443
    14721444<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    14731445text-indent:-.25in;mso-list:l2 level2 lfo6'><![if !supportLists]><span
    14741446style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    1475 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>single-click
    1476 on the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1477 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>refine</span></b>
    1478 label above the peak position check-boxes. The entire column of checkboxes is
    1479 highlighted in blue. Press the <b style='mso-bidi-font-weight:normal'><span
    1480 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1481 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1482 minor-latin'>y</span></b> key to turn on all refinement flags (<b
    1483 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1484 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1485 Calibri;mso-bidi-theme-font:minor-latin'>n</span></b> would turn them off).</p>
     1447style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     1448class=GramE>single-click</span> on the <b style='mso-bidi-font-weight:normal'><span
     1449style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1450mso-hansi-theme-font:minor-latin'>refine</span></b> label above the peak
     1451position check-boxes. The entire column of checkboxes is highlighted in blue.
     1452Press the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1453mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1454Calibri;mso-bidi-theme-font:minor-latin'>y</span></b> key to turn on all
     1455refinement flags (<b style='mso-bidi-font-weight:normal'><span
     1456style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1457mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1458minor-latin'>n</span></b> would turn them off).</p>
    14861459
    14871460<p class=MsoNormal style='margin-left:.5in'>Next, repeat the refinement using
    14881461the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    14891462mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1490 Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ PeakFit</span></b>
     1463Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span></span></b>
    14911464menu item in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    14921465"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    14971470refinement. <span style='mso-fareast-font-family:"Times New Roman"'>This can be
    14981471performed in 2 different ways. &nbsp;Method&nbsp;1:&nbsp;refine sigma (Gaussian
    1499 width) and/or gamma (Lorentzian width) for individual peaks. &nbsp;To do this,
    1500 click the refinement flags for sigma and/or gamma in the Peak List window.
    1501 &nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the LS&nbsp;refinement of&nbsp;peak
    1502 widths can be&nbsp;constrained to&nbsp;follow an instrumental broadening
    1503 equation as described below.&nbsp;Note - one cannot refine ALL peak widths
    1504 using both individual&nbsp;sigma &amp; gamma&nbsp;values AND&nbsp;instrumental
    1505 broadening terms at the same time.<b style='mso-bidi-font-weight:normal'>&nbsp;</b><o:p></o:p></span></p>
     1472width) and/or gamma (<span class=SpellE>Lorentzian</span> width) for individual
     1473peaks. &nbsp;To do this, click the refinement flags for sigma and/or gamma in
     1474the Peak List window. &nbsp;&nbsp;Method&nbsp;2: preferably,&nbsp;the
     1475LS&nbsp;refinement of&nbsp;peak widths can be&nbsp;constrained to&nbsp;follow
     1476an instrumental broadening equation as described below.&nbsp;Note - one cannot
     1477refine ALL peak widths using both individual&nbsp;sigma &amp; gamma&nbsp;values
     1478AND&nbsp;instrumental broadening terms at the same time.<b style='mso-bidi-font-weight:
     1479normal'>&nbsp;</b><o:p></o:p></span></p>
    15061480
    15071481<p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family:
     
    15231497
    15241498<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
    1525 corresponding to the values of the Gaussian U, V, W, Lorentzian X &amp; Y
    1526 coefficients; ‘+’ marks show the individual values based on the sig &amp; gam
    1527 values for the peaks in Peak List. Select the refine flag checkbox for Gaussian
     1499corresponding to the values of the Gaussian U, V, W, <span class=SpellE>Lorentzian</span>
     1500X &amp; Y coefficients; ‘+’ marks show the individual values based on the sig
     1501&amp; gam values for the peaks in Peak List. Select the refine flag checkbox
     1502for Gaussian <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1503"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1504minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>,
    15281505<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15291506mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1530 Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
    1531 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1532 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1533 mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
    1534 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1535 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1536 mso-bidi-theme-font:minor-latin'>W</span></b>, and Lorentzian <b
    1537 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1507Calibri;mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
     1508normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1509minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1510mso-bidi-theme-font:minor-latin'>W</span></b>, and <span class=SpellE>Lorentzian</span>
     1511<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15381512mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    15391513Calibri;mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
     
    15511525the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15521526mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1553 Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ PeakFit</span></b>
     1527Calibri;mso-bidi-theme-font:minor-latin'>Peak Fitting/LSQ <span class=SpellE>PeakFit</span></span></b>
    15541528menu item. At this point a good fit should be seen by zooming in on individual
    15551529peaks. For example see </p>
     
    15621536src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    15631537
    1564 <p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to
    1565 the right of the peak top. This is a consequence of the peak asymmetry arising
    1566 from axial divergence in the diffractometer. The Rwp is ~6% as shown on the
    1567 console window. Again the <b style='mso-bidi-font-weight:normal'><span
    1568 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1569 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1570 minor-latin'>Peak List</span></b> entries are all updated with new values and
    1571 those in <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1572 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1573 Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b> are
    1574 also updated.</p>
    1575 
    1576 <h2>Step 5. Prepare Indexing Peak List</h2>
    1577 
    1578 <p class=MsoNormal>A separate list of peaks is kept for use in autoindexing. It
    1579 is found in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1580 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1581 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Index
    1582 Peak List</span></b> item in the data tree. In the initially empty window
    1583 created by this action, use menu item <b style='mso-bidi-font-weight:normal'><span
    1584 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1585 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1586 minor-latin'>Index Peaks Operations/Load/Reload</span></b> to copy the fitted
    1587 peaks from the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1588 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1589 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Peak
    1590 List</span></b>.</p>
     1538<p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to the
     1539right of the peak top. This is a consequence of the peak asymmetry arising from
     1540axial divergence in the <span class=SpellE>diffractometer</span>. The <span
     1541class=SpellE>Rwp</span> is ~6% as shown on the console window. Again the <b
     1542style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1543mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1544Calibri;mso-bidi-theme-font:minor-latin'>Peak List</span></b> entries are all
     1545updated with new values and those in <b style='mso-bidi-font-weight:normal'><span
     1546style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1547mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1548minor-latin'>Instrument Parameters</span></b> are also updated.</p>
     1549
     1550<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
     1551
     1552<p class=MsoNormal>A separate list of peaks is kept for use in <span
     1553class=SpellE>autoindexing</span>. It is found in the <b style='mso-bidi-font-weight:
     1554normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1555minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1556mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> item in the data
     1557tree. In the initially empty window created by this action, use menu item <b
     1558style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1559mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1560Calibri;mso-bidi-theme-font:minor-latin'>Index Peaks Operations/Load/Reload</span></b>
     1561to copy the fitted peaks from the <b style='mso-bidi-font-weight:normal'><span
     1562style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1563mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1564minor-latin'>Peak List</span></b>.</p>
    15911565
    15921566<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16011575contaminant).</p>
    16021576
    1603 <h2>Step 6. Run Autoindexing</h2>
     1577<h2><span class=GramE>Step 6.</span> Run <span class=SpellE>Autoindexing</span></h2>
    16041578
    16051579<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
     
    16371611src="Fit%20Peaks_files/image014.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    16381612
    1639 <h2>Step 7. Review Cell Choices</h2>
     1613<h2><span class=GramE>Step 7.</span> Review Cell Choices</h2>
    16401614
    16411615<p class=MsoNormal>Review the list of cells associated with the <b
     
    16451619Note that as one selects a unit cell, the generated reflections for that cell
    16461620are shown in the plot with dashed red lines. Sliding the cursor over these
    1647 lines shows a small popup window with the indexed hkl for them. Note how the
    1648 first cell in the list (M20~2970) with a=5.87864 Å generates very many lines
    1649 with no corresponding peaks (NB: this solution might not always show up!)</p>
     1621lines shows a small popup window with the indexed <span class=SpellE>hkl</span>
     1622for them. Note how the first cell in the list (M20~2970) with a=5.87864 Å
     1623generates very many lines with no corresponding peaks (NB: this solution might
     1624not always show up!)</p>
    16501625
    16511626<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16571632style='mso-spacerun:yes'> </span></p>
    16581633
    1659 <p class=MsoNormal>while the (M20~600) cell with a=2.93932 Å generates not
    1660 enough lines to match all the peaks</p>
     1634<p class=MsoNormal><span class=GramE>while</span> the (M20~600) cell with
     1635a=2.93932 Å generates not enough lines to match all the peaks</p>
    16611636
    16621637<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    16671642src="Fit%20Peaks_files/image016.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    16681643
    1669 <h2>Step 8. Select/Refine Cell</h2>
     1644<h2><span class=GramE>Step 8.</span> Select/Refine Cell</h2>
    16701645
    16711646<p class=MsoNormal>Select the cell with M20 ~ 2970 with a = 4.15683 Å. This
    1672 indexes all peaks with almost a perfect fit to the peak positions (compare
    1673 dashed red lines to solid blue ones). Import the cell information using the <b
     1647indexes all peaks with almost a perfect fit to the peak positions (compare dashed
     1648red lines to solid blue ones). Import the cell information using the <b
    16741649style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16751650mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     
    16831658mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16841659Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
    1685 menu option. The M20 improves to ~3600 and the a cell parameter value shifts from
    1686 4.15683 to 4.15691 when zero is refined. (NB: The certificate value for NIST
    1687 SRM 660a is 4.15692 Å). Press the <b style='mso-bidi-font-weight:normal'><span
    1688 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1689 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1690 minor-latin'>Show hkl positions </span></b>button to update the plot including
    1691 the refined <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1692 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1693 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Zero
    1694 offset</span></b> (in this case hardly anything happens!) </p>
     1660menu option. The M20 improves to ~3600 and <span class=GramE>the a</span> cell
     1661parameter value shifts from 4.15683 to 4.15691 when zero is refined. (NB: The
     1662certificate value for NIST SRM 660a is 4.15692 Å). Press the <b
     1663style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1664mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1665Calibri;mso-bidi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span>
     1666positions </span></b>button to update the plot including the refined <b
     1667style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1668mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1669Calibri;mso-bidi-theme-font:minor-latin'>Zero offset</span></b> (in this case
     1670hardly anything happens!). <span style='mso-spacerun:yes'> </span></p>
    16951671
    16961672<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    17111687normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    17121688minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1713 mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown.</p>
     1689mso-bidi-theme-font:minor-latin'>Zero offset</span></b> is shown. NB: the <b
     1690style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1691mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span
     1692class=SpellE>hkl</span> positions</span></b> button has an additional use; you
     1693can enter the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1694style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1695mso-hansi-theme-font:minor-latin'>Bravais</span></b></span><b style='mso-bidi-font-weight:
     1696normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1697minor-latin;mso-hansi-theme-font:minor-latin'> lattice</span></b>, <b
     1698style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1699mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Space group</span></b>
     1700&amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1701mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Unit cell</span></b>
     1702for any material. Then pressing <b style='mso-bidi-font-weight:normal'><span
     1703style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1704mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
     1705will use that cell to index the lines in <b style='mso-bidi-font-weight:normal'><span
     1706style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1707mso-hansi-theme-font:minor-latin'>Index Peak List</span></b>. This might be
     1708useful to identify e.g. a second phase in your pattern.</p>
    17141709
    17151710<p class=MsoNormal>(Optional) Finally, use of the <b style='mso-bidi-font-weight:
     
    17261721mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17271722minor-latin'>Phases</span></b> (if it wasn’t already present). This new phase
    1728 can be used in future analysis (e.g. Rietveld or Pawley refinement).</p>
     1723can be used in future analysis (e.g. <span class=SpellE>Rietveld</span> or
     1724Pawley refinement).</p>
    17291725
    17301726<p class=MsoNormal>To continue with the second part of this exercise, select
     
    17361732mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17371733minor-latin'>GSAS-II data tree </span></b>window. You will be asked if you want
    1738 the current project saved; if <b style='mso-bidi-font-weight:normal'><span
    1739 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1740 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1741 minor-latin'>Yes</span></b> then all the peak fitting/indexing &amp; cell
    1742 refinement results will be saved to the <b style='mso-bidi-font-weight:normal'><span
    1743 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1744 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1745 minor-latin'>LaB6.gpx</span></b> file. If <b style='mso-bidi-font-weight:normal'><span
    1746 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1747 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1748 minor-latin'>No</span></b> then the file will remain as it was when created at
    1749 Step 4 above.</p>
    1750 
    1751 <h1><a name="kryptonite_peak_fit">2<sup>nd</sup> Fit Peaks/Autoindexing in
    1752 GSAS-II</a> </h1>
     1734the current project saved; if <span class=GramE><b style='mso-bidi-font-weight:
     1735normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1736minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1737mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the peak
     1738fitting/indexing &amp; cell refinement results will be saved to the <b
     1739style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1740mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1741Calibri;mso-bidi-theme-font:minor-latin'>LaB6.gpx</span></b> file. If <b
     1742style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1743mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1744Calibri;mso-bidi-theme-font:minor-latin'>No</span></b> then the file will
     1745remain as it was when created at Step 4 above.</p>
     1746
     1747<h1><a name="kryptonite_peak_fit">2<sup>nd</sup> Fit Peaks/</a><span
     1748class=SpellE><span style='mso-bookmark:kryptonite_peak_fit'>Autoindexing</span></span><span
     1749style='mso-bookmark:kryptonite_peak_fit'> in GSAS-II</span> </h1>
    17531750
    17541751<p class=MsoNormal>In this exercise we will fit peaks and index them for the
    1755 new mineral <a href="http://en.wikipedia.org/wiki/Jadarite">jadarite</a> (aka “<a
    1756 href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>”). The data were
    1757 also collected on 11BM-B at APS. The unit cell is monoclinic so it is a more
    1758 substantial test of the indexing capability of GSAS-II.</p>
    1759 
    1760 <h2>Step 1. Read in the data. </h2>
     1752new mineral <a href="http://en.wikipedia.org/wiki/Jadarite"><span class=SpellE>jadarite</span></a>
     1753(aka “<a href="http://en.wikipedia.org/wiki/Kryptonite">kryptonite</a>”). The
     1754data were also collected on 11BM-B at APS. The unit cell is monoclinic so it is
     1755a more substantial test of the indexing capability of GSAS-II.</p>
     1756
     1757<h2><span class=GramE>Step 1.</span> Read in the data. </h2>
    17611758
    17621759<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
     
    17641761mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    17651762minor-latin'>\Exercises\kryptonite\11bmb_6231.fxye</span></b>; it has a
    1766 corresponding <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1767 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1768 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>prm</span></b>
    1769 file. Load them in &amp; the plot is</p>
     1763corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1764style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1765mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1766minor-latin'>prm</span></b></span> file. Load them in &amp; the plot is</p>
    17701767
    17711768<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    18111808</p>
    18121809
    1813 <h2>Step 4. Refine peaks</h2>
    1814 
    1815 <p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example
    1816 above, refine the peaks and the profile shape parameters in <b
    1817 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1818 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1819 Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
    1820 will be asked for a project file name at the first refinement (I used ‘<b
    1821 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1822 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1823 Calibri;mso-bidi-theme-font:minor-latin'>jadarite’</span></b>). In the end my
    1824 refinement converged at Rwp=11.41% and some peaks do show some discrepancy as
    1825 the sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
    1826 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1827 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1828 minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
    1829 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1830 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1831 minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span
    1832 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1833 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1834 minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:normal'><span
    1835 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1836 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1837 minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span
    1838 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1839 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1840 minor-latin'>Y</span></b> model can accommodate. Make sure no peaks drift away during
    1841 refinement (one weak one at ~6.67 is particularly troublesome). However, this
    1842 is good enough to proceed.</p>
    1843 
    1844 <h2>Step 5. Prepare Indexing Peak List</h2>
     1810<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
     1811
     1812<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example above,
     1813refine the peaks and the profile shape parameters in <b style='mso-bidi-font-weight:
     1814normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1815minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1816mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You will be
     1817asked for a project file name at the first refinement (I used ‘<span
     1818class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1819"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1820minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
     1821style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1822mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1823Calibri;mso-bidi-theme-font:minor-latin'>’</span></b>). In the end my
     1824refinement converged at <span class=SpellE>Rwp</span>=11.41% and some peaks do
     1825show some discrepancy as the sample is more complex than the simple <b
     1826style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1827mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1828Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
     1829normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1830minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1831mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
     1832normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1833minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1834mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
     1835normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1836minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1837mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
     1838normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1839minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1840mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
     1841no peaks drift away during refinement (one weak one at ~6.67 is particularly
     1842troublesome). However, this is good enough to proceed.</p>
     1843
     1844<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
    18451845
    18461846<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
     
    18521852mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
    18531853
    1854 <h2>Step 6. Index the cell</h2>
     1854<h2><span class=GramE>Step 6.</span> Index the cell</h2>
    18551855
    18561856<p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic.
    1857 In a real world case we wouldn’t know this and we would have to try each
    1858 Bravais lattice. These can be done as a group, but it takes time to go through
    1859 all the bad cases.</p>
     1857In a real world case we wouldn’t know this and we would have to try each <span
     1858class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
     1859time to go through all the bad cases.</p>
    18601860
    18611861<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    19121912space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
    19131913style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1914 mso-hansi-theme-font:minor-latin'>Show hkl positions</span></b> each time to
    1915 see which lines vanish. By sliding the cursor over the index lines without any
    1916 visible peak you can see that the missing ones are 010, 100, 001, 110, 030,
    1917 111, 20-1, 10-2, 041, 050, 21-2 &amp; 23-1. Many of these are accidental but
    1918 the 0k0; k&#8800;2n and h0l; h+l&#8800;2n ones characterize the space group P2<sub>1</sub>/n.
    1919 Armed with this information you can <b style='mso-bidi-font-weight:normal'><span
    1920 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1921 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1922 minor-latin'>Make new phase</span></b> for the indexed cell (I called it ‘<b
    1923 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1924 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1925 Calibri;mso-bidi-theme-font:minor-latin'>kryptonite’</span></b>) and select <b
    1926 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1927 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b>
    1928 from the GSAS-II data tree.</p>
     1914mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
     1915each time to see which lines vanish. By sliding the cursor over the index lines
     1916without any visible peak you can see that the missing ones are 010, 100, 001,
     1917110, 030, 111, 20-1, 10-2, 041, 050, 21-2 &amp; 23-1. Many of these are
     1918accidental but the 0k0; k&#8800;2n and h0l; h+l&#8800;2n ones characterize the
     1919space group P2<sub>1</sub>/n. Armed with this information you can <b
     1920style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1921mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1922Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
     1923indexed cell (I called it ‘<b style='mso-bidi-font-weight:normal'><span
     1924style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1925mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1926minor-latin'>kryptonite’</span></b>) and select <b style='mso-bidi-font-weight:
     1927normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1928minor-latin;mso-hansi-theme-font:minor-latin'>Phases/kryptonite</span></b> from
     1929the GSAS-II data tree.</p>
    19291930
    19301931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19461947src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    19471948
    1948 <p class=MsoNormal>This concludes this exercise; <b style='mso-bidi-font-weight:
    1949 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1950 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1951 mso-bidi-theme-font:minor-latin'>Save</span></b> the project file as it is
    1952 needed for the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1953 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1954 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><a
    1955 href="Charge%20Flipping%20in%20GSAS.htm">Charge Flipping</a></span></b>
     1949<p class=MsoNormal>This concludes this exercise; <span class=GramE><b
     1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1952Calibri;mso-bidi-theme-font:minor-latin'>Save</span></b></span> the project file
     1953as it is needed for the <b style='mso-bidi-font-weight:normal'><span
     1954style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1955mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1956minor-latin'><a href="Charge%20Flipping%20in%20GSAS.htm">Charge Flipping</a></span></b>
    19561957exercise. The features of the <b style='mso-bidi-font-weight:normal'><span
    19571958style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     
    19591960minor-latin'>Phase Data</span></b> window will be presented in other exercises.</p>
    19601961
    1961 <h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/Autoindexing in
    1962 GSAS-II </h1>
     1962<h1><a name="sucrose_peak_fit"></a>3<sup>rd</sup> Fit Peaks/<span class=SpellE>Autoindexing</span>
     1963in GSAS-II </h1>
    19631964
    19641965<p class=MsoNormal>In this exercise we will fit peaks and index them for
     
    19711972is a more substantial test of the indexing capability of GSAS-II.</p>
    19721973
    1973 <h2>Step 1. Read in the data. </h2>
     1974<h2><span class=GramE>Step 1.</span> Read in the data. </h2>
    19741975
    19751976<p class=MsoNormal>The file is <b style='mso-bidi-font-weight:normal'><span
     
    19771978mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    19781979minor-latin'>\Exercises\sucrose\11bmb_8716.fxye</span></b>; it has a
    1979 corresponding <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1980corresponding <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1981style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1982mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1983minor-latin'>prm</span></b></span> file and is for Domino® sugar ground under
     1984acetone. <span class=GramE>The other <span class=SpellE><b style='mso-bidi-font-weight:
     1985normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1986minor-latin;mso-hansi-theme-font:minor-latin'>fxye</span></b></span> file in
     1987this directory <b style='mso-bidi-font-weight:normal'><span style='font-family:
    19801988"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1981 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>prm</span></b>
    1982 file and is for Domino® sugar ground under acetone. The other <b
    1983 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1984 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>fxye</span></b>
    1985 file in this directory <b style='mso-bidi-font-weight:normal'><span
    1986 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1987 mso-hansi-theme-font:minor-latin'>11bmb_8714.fxye</span></b> is for Domino® 10X
    1988 powdered sugar used “as is” out of the box. Load the <b style='mso-bidi-font-weight:
    1989 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1990 minor-latin;mso-hansi-theme-font:minor-latin'>8716</span></b> file in &amp; the
    1991 plot is</p>
     1989minor-latin'>11bmb_8714.fxye</span></b> is for Domino® 10X powdered sugar used
     1990“as is” out of the box.</span> Load the <b style='mso-bidi-font-weight:normal'><span
     1991style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1992mso-hansi-theme-font:minor-latin'>8716</span></b> file in &amp; the plot is</p>
    19921993
    19931994<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19992000
    20002001<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
    2001 lower part of the pattern; I’ve also chosen to plot the square root of the intensity
    2002 (use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2003 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>S</span></b>’
    2004 key) as this shows weak peaks better.</p>
     2002lower part of the pattern; I’ve also chosen to plot the square root of the
     2003intensity (use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
     2004"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2005minor-latin'>S</span></b>’ key) as this shows weak peaks better.</p>
    20052006
    20062007<h2>Step 2 Set limits</h2>
     
    20232024can be moved by dragging the peak line and peaks can be deleted by
    20242025right-clicking on them. This only works when the zoom and reposition modes
    2025 (below) are not selected. Also note the shoulder at ~6.3 deg that should be
    2026 added to the list. I skipped a couple of very weak peaks; the total list has
    2027 &gt;28 peaks.</p>
     2026(below) are not selected. Also note the shoulder at ~6.3 <span class=SpellE>deg</span>
     2027that should be added to the list. I skipped a couple of very weak peaks; the total
     2028list has &gt;28 peaks.</p>
    20282029
    20292030<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20362037</p>
    20372038
    2038 <h2>Step 4. Refine peaks</h2>
     2039<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
    20392040
    20402041<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> and
     
    20472048mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    20482049Calibri;mso-bidi-theme-font:minor-latin'>sucrose’</span></b>). In the end my
    2049 refinement converged at Rwp=7.15% and some peaks do show some discrepancy as
    2050 the sample is more complex than the simple <b style='mso-bidi-font-weight:normal'><span
    2051 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2052 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2053 minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:normal'><span
    2054 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2055 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2056 minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:normal'><span
    2057 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2058 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2059 minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:normal'><span
    2060 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2061 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2062 minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:normal'><span
    2063 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    2064 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2065 minor-latin'>Y</span></b> model can accommodate. Make sure no peaks drift away
    2066 during refinement. However, this is good enough to proceed.</p>
    2067 
    2068 <h2>Step 5. Prepare Indexing Peak List</h2>
     2050refinement converged at <span class=SpellE>Rwp</span>=7.15% and some peaks do
     2051show some discrepancy as the sample is more complex than the simple <b
     2052style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2053mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     2054Calibri;mso-bidi-theme-font:minor-latin'>U</span></b>, <b style='mso-bidi-font-weight:
     2055normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2056minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2057mso-bidi-theme-font:minor-latin'>V</span></b>, <b style='mso-bidi-font-weight:
     2058normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2059minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2060mso-bidi-theme-font:minor-latin'>W</span></b>, <b style='mso-bidi-font-weight:
     2061normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2062minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2063mso-bidi-theme-font:minor-latin'>X</span></b>, <b style='mso-bidi-font-weight:
     2064normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     2065minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     2066mso-bidi-theme-font:minor-latin'>Y</span></b> model can accommodate. Make sure
     2067no peaks drift away during refinement. However, this is good enough to proceed.</p>
     2068
     2069<h2><span class=GramE>Step 5.</span> Prepare Indexing Peak List</h2>
    20692070
    20702071<p class=MsoNormal>As before do <b style='mso-bidi-font-weight:normal'><span
     
    20762077mso-bidi-theme-font:minor-latin'>Index Peak List</span></b> window.</p>
    20772078
    2078 <h2>Step 6. Index the cell</h2>
     2079<h2><span class=GramE>Step 6.</span> Index the cell</h2>
    20792080
    20802081<p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
    2081 In a real world case we wouldn’t know this and we would have to try each
    2082 Bravais lattice. These can be done as a group, but it takes time to go through
    2083 all the bad cases.</p>
     2082In a real world case we wouldn’t know this and we would have to try each <span
     2083class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
     2084time to go through all the bad cases.</p>
    20842085
    20852086<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    21312132slightly different lattice parameters. Try different space groups, pressing the
    21322133<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    2133 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show hkl
    2134 positions</span></b> each time to see which lines vanish. The correct space
    2135 group is P2<sub>1</sub>. Armed with this information you can <b
    2136 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     2134mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Show <span
     2135class=SpellE>hkl</span> positions</span></b> each time to see which lines
     2136vanish. The correct space group is P2<sub>1</sub>. Armed with this information
     2137you can <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    21372138mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    21382139Calibri;mso-bidi-theme-font:minor-latin'>Make new phase</span></b> for the
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