Changeset 5033


Ignore:
Timestamp:
Sep 22, 2021 5:41:08 PM (4 months ago)
Author:
vondreele
Message:

fix for 6.7.9

Location:
Tutorials/RMCProfile-IV
Files:
2 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/RMCProfile-IV/RMCProfile-IV.htm

    r4457 r5033  
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     24  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
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    2727  <o:Created>2020-03-10T11:22:00Z</o:Created>
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    12071194</head>
    12081195
    1209 <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'>
     1196<body lang=EN-US link=blue vlink=purple style='tab-interval:.5in;word-wrap:
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    12101198
    12111199<div class=WordSection1>
     
    12131201<h1><span style='mso-fareast-font-family:"Times New Roman"'>RMCProfile – IV<o:p></o:p></span></h1>
    12141202
    1215 <P><BL>
    1216   <LI>Exercise files are found <A href="./data/" target="_blank">here</a>
    1217 </BL></P><P></P>
    1218 
    1219   <h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction<o:p></o:p></span></h2>
    1220 
    1221 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In
    1222 this tutorial, we will show how to use GSAS-II in conjunction with RMCProfile
     1203<p class=MsoNormal><BL><span style='font-family:Symbol;mso-ascii-font-family:
     1204"Times New Roman";mso-fareast-font-family:"Times New Roman"'>·</span><span
     1205style='mso-fareast-font-family:"Times New Roman"'><span
     1206style='mso-spacerun:yes'>  </span>Exercise files are found <a href="data/"
     1207target="_blank">here</a> <o:p></o:p></span></p>
     1208
     1209</BL>
     1210
     1211<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction<o:p></o:p></span></h2>
     1212
     1213<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In this
     1214tutorial, we will show how to use GSAS-II in conjunction with RMCProfile
    12231215(“RMCProfile: Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker,
    12241216D.A. Keen, M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond.
     
    12351227<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Before
    12361228getting started you must obtain the most recent Version 6 of the RMCProfile
    1237 executable (at this writing this is RMCProfile V6.7.6 Beta Serial). Obtain this
    1238 from <a href="http://www.rmcprofile.org">www.rmcprofile.org</a> by following
    1239 the prompts from Downloads. This version is available for Windows, Mac OSX and
     1229executable (at this writing this is RMCProfile V6.7.9 although V6.7.6 will also
     1230work, but not any earlier version). Obtain this from <a
     1231href="http://www.rmcprofile.org">www.rmcprofile.org</a> by following the
     1232prompts from Downloads. This version is available for Windows, Mac OSX and
    12401233Linux. The download will be a zip file; save it somewhere convenient. Pull from
    12411234it only the </span><span class=SpellE><span class=SubtitleChar><span
    12421235style='font-size:11.0pt'>RMCProfile_package</span></span></span><span
    12431236class=SubtitleChar><span style='font-size:11.0pt'>/exe/rmcprofile.exe</span></span><span
    1244 style='mso-fareast-font-family:"Times New Roman"'> and place it in the GSASII
    1245 main directory or in a new subdirectory (e.g. </span><span class=SubtitleChar><span
    1246 style='font-size:11.0pt'>GSASII/RMCProfile</span></span><span style='mso-fareast-font-family:
    1247 "Times New Roman"'>); no other files are needed although you may wish to also
    1248 retrieve the contents of the tutorial subdirectory. It contains </span><span
     1237style='mso-fareast-font-family:"Times New Roman"'> and the two files in </span><span
     1238class=SpellE><span style='font-family:"Courier New";mso-fareast-font-family:
     1239"Times New Roman"'>RMCProfile_package</span></span><span style='font-family:
     1240"Courier New";mso-fareast-font-family:"Times New Roman"'>/exe/<span
     1241class=SpellE>cuda_lib</span></span><span style='mso-fareast-font-family:"Times New Roman"'>
     1242(if present) and place them in the GSASII main directory or in a new
     1243subdirectory (e.g. </span><span class=SubtitleChar><span style='font-size:11.0pt'>GSASII/RMCProfile</span></span><span
     1244style='mso-fareast-font-family:"Times New Roman"'>); <span
     1245style='mso-spacerun:yes'> </span>no other files are needed although you may
     1246wish to also retrieve the contents of the tutorial subdirectory. It contains </span><span
    12491247class=SubtitleChar><span style='font-size:11.0pt'>rmcprofilemanual.pdf</span></span><span
    12501248style='mso-fareast-font-family:"Times New Roman"'> and </span><span
     
    13511349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13521350mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
    1353 There will be a dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
     1351There will be a dialog box asking <b style='mso-bidi-font-weight:normal'><span
     1352style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1353mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
     1354file you <span class=GramE>want?</span></span></b> Press <b style='mso-bidi-font-weight:
    13541355normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1355 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    1356 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1357 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1358 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1359 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1360 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1361 minor-latin'>Yes</span></b></span> button to proceed. <span style='mso-fareast-font-family:
    1362 "Times New Roman"'><o:p></o:p></span></p>
     1356minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1357button to proceed. <span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    13631358
    13641359<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
     
    13671362style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13681363mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1369 mso-bidi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file (*.<span
    1370 class=SpellE>prm</span><span class=GramE>,
     1364mso-bidi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file (<span
     1365class=GramE>*.<span class=SpellE>prm</span>,
    13711366</span>)</span></b><span
    13721367style='mso-fareast-font-family:"Times New Roman"'>. Then one file (</span><b
     
    13741369mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    13751370mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>inst_i15_pdf_april14.prm</span></b><span
    1376 style='mso-fareast-font-family:"Times New Roman"'>) is shown. Select it; the pattern
    1377 will be read in and displayed <o:p></o:p></span></p>
     1371style='mso-fareast-font-family:"Times New Roman"'>) is shown. Select it; the
     1372pattern will be read in and displayed <o:p></o:p></span></p>
    13781373
    13791374<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    13991394 <o:lock v:ext="edit" aspectratio="t"/>
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     1396 style='width:355.5pt;height:242.25pt;visibility:visible;mso-wrap-style:square'>
    14021397 <v:imagedata src="RMCProfile-IV_files/image001.png" o:title=""/>
    1403 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=323
    1404 src="RMCProfile-IV_files/image002.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
     1398</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=323
     1399src="RMCProfile-IV_files/image043.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
    14051400style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14061401
     
    14241419 <v:imagedata src="RMCProfile-IV_files/image003.png" o:title=""/>
    14251420</v:shape><![endif]--><![if !vml]><img border=0 width=386 height=155
    1426 src="RMCProfile-IV_files/image004.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
     1421src="RMCProfile-IV_files/image045.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
    14271422style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14281423
     
    14451440 <v:imagedata src="RMCProfile-IV_files/image005.png" o:title=""/>
    14461441</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=325
    1447 src="RMCProfile-IV_files/image006.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
     1442src="RMCProfile-IV_files/image073.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
    14481443style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14491444
     
    14711466"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    14721467Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-IV/data/...</span></b><span
    1473 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1474 entry will bring you to the location where the files have been downloaded. (It
    1475 is also possible to download them manually from <a
     1468style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> entry
     1469will bring you to the location where the files have been downloaded. (It is
     1470also possible to download them manually from <a
    14761471href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data/</a>.
    14771472In this case you will need to navigate to the download location manually.)
     
    14811476minor-latin;mso-bidi-theme-font:minor-latin'>GAPO4_XRAY_BAK.EXP</span></b><span
    14821477style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1483 file (only one there) </span>There will be a dialog box asking <span
    1484 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1485 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1486 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
     1478file (only one there) </span>There will be a dialog box asking <b
    14871479style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14881480mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1489 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
     1481minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1482normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1483minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1484button to proceed. You will get the opportunity to change the phase name next
     1485(it is very long, I changed it to GaPO4-X; this will be used as the file root
     1486for many of the files produced by RMCProfile. NB: because of restrictions in
     1487RMCProfile it is important that the phase name not have any spaces); press <b
    14901488style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14911489mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1492 minor-latin'>Yes</span></b></span> button to proceed. You will get the opportunity
    1493 to change the phase name next (it is very long, I changed it to GaPO4-X; this
    1494 will be used as the file root for many of the files produced by RMCProfile. NB:
    1495 because of restrictions in RMCProfile it is important that the phase name not
    1496 have any spaces); press <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'>OK</span></b>
    1499 to continue. Next is the histogram selection window; this connects the phase to
    1500 the data so it can be used in subsequent calculations.</p>
     1490minor-latin'>OK</span></b> to continue. Next is the histogram selection window;
     1491this connects the phase to the data so it can be used in subsequent
     1492calculations.</p>
    15011493
    15021494<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    15061498 <v:imagedata src="RMCProfile-IV_files/image007.png" o:title=""/>
    15071499</v:shape><![endif]--><![if !vml]><img border=0 width=288 height=231
    1508 src="RMCProfile-IV_files/image008.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
     1500src="RMCProfile-IV_files/image074.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
    15091501style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15101502
     
    15231515 <v:imagedata src="RMCProfile-IV_files/image009.png" o:title=""/>
    15241516</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=256
    1525 src="RMCProfile-IV_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span><span
     1517src="RMCProfile-IV_files/image076.gif" v:shapes="Picture_x0020_5"><![endif]></span><span
    15261518style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15271519
     
    15291521positions<o:p></o:p></span></h3>
    15301522
    1531 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>It is
    1532 usually wise particularly for trigonal/hexagonal structures, to check the atom
    1533 positions to be sure atoms are properly placed on special positions. Select the
    1534 </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1535 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1536 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
     1523<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>It
     1524is usually wise particularly for trigonal/hexagonal structures, to check the
     1525atom positions to be sure atoms are properly placed on special positions. Select
     1526the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1527"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     1528"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
    15371529style='mso-fareast-font-family:"Times New Roman"'> tab<o:p></o:p></span></p>
    15381530
     
    15421534 <v:imagedata src="RMCProfile-IV_files/image011.png" o:title=""/>
    15431535</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=138
    1544 src="RMCProfile-IV_files/image012.gif" v:shapes="_x0000_i1068"><![endif]></span><span
     1536src="RMCProfile-IV_files/image078.gif" v:shapes="_x0000_i1068"><![endif]></span><span
    15451537style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15461538
     
    15651557 <v:imagedata src="RMCProfile-IV_files/image013.png" o:title=""/>
    15661558</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=139
    1567 src="RMCProfile-IV_files/image014.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
     1559src="RMCProfile-IV_files/image079.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
    15681560style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15691561
     
    15901582 <v:imagedata src="RMCProfile-IV_files/image015.png" o:title=""/>
    15911583</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=252
    1592 src="RMCProfile-IV_files/image016.gif" v:shapes="Picture_x0020_6"><![endif]></span><span
     1584src="RMCProfile-IV_files/image080.gif" v:shapes="Picture_x0020_6"><![endif]></span><span
    15931585style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15941586
     
    16231615should create a new directory for this exercise while in this dialog box; it
    16241616will be rapidly filled up with RMCProfile files which can lead to considerable
    1625 confusion if mixed in with other files. For Windows, after navigating to a suitable
    1626 location, a new directory can be made by a right mouse click and selecting “</span><b
    1627 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1628 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1629 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New/Folder</span></b><span
    1630 style='mso-fareast-font-family:"Times New Roman"'>” from the popup menu. It
    1631 will appear with the name “New Folder”; change the name and select it (it will
    1632 be empty). Other operating systems will have similar methods. Finally press </span><b
    1633 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1634 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1635 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b><span
     1617confusion if mixed in with other files. For Windows, after navigating to a
     1618suitable location, a new directory can be made by a right mouse click and
     1619selecting “</span><b style='mso-bidi-font-weight:normal'><span
     1620style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1621mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1622mso-bidi-theme-font:minor-latin'>New/Folder</span></b><span style='mso-fareast-font-family:
     1623"Times New Roman"'>” from the popup menu. It will appear with the name “New
     1624Folder”; change the name and select it (it will be empty). Other operating
     1625systems will have similar methods. Finally press </span><b style='mso-bidi-font-weight:
     1626normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1627minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1628minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b><span
    16361629style='mso-fareast-font-family:"Times New Roman"'> to save the GSAS-II project
    16371630(GaPO4.gpx) and start the refinement. It will quickly converge to give a
     
    16441637 <v:imagedata src="RMCProfile-IV_files/image017.png" o:title=""/>
    16451638</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
    1646 src="RMCProfile-IV_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span><span
     1639src="RMCProfile-IV_files/image082.gif" v:shapes="Picture_x0020_9"><![endif]></span><span
    16471640style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16481641
    16491642<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I
    1650 pressed <span class=GramE>the ‘s’</span> key so that <span class=SpellE>sqrt</span>(intensity)
    1651 shows on the y-axis; makes things a bit easier to see. It is evident that the
    1652 lattice parameter as well as the sample broadening terms needs adjusting. Go to
    1653 the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1654 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1655 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
    1656 style='mso-fareast-font-family:"Times New Roman"'> tab for the GaPO4-X phase
    1657 and select </span><span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1658 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1659 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1660 mso-bidi-theme-font:minor-latin'>Refine</span></b></span><b style='mso-bidi-font-weight:
     1643pressed the ‘s’ key so that sqrt(intensity) shows on the y-axis; makes things a
     1644bit easier to see. It is evident that the lattice parameter as well as the
     1645sample broadening terms needs adjusting. Go to the </span><b style='mso-bidi-font-weight:
    16611646normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16621647minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1663 minor-latin;mso-bidi-theme-font:minor-latin'> unit cell</span></b><span
     1648minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
     1649style='mso-fareast-font-family:"Times New Roman"'> tab for the GaPO4-X phase
     1650and select </span><b style='mso-bidi-font-weight:normal'><span
     1651style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1652mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1653mso-bidi-theme-font:minor-latin'>Refine unit cell</span></b><span
    16641654style='mso-fareast-font-family:"Times New Roman"'>. Then select the </span><b
    16651655style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    16911681<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    16921682mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1064"
    1693  type="#_x0000_t75" style='width:357.75pt;height:243.75pt;visibility:visible;
     1683 type="#_x0000_t75" style='width:357pt;height:243.75pt;visibility:visible;
    16941684 mso-wrap-style:square'>
    16951685 <v:imagedata src="RMCProfile-IV_files/image019.png" o:title=""/>
    1696 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=325
    1697 src="RMCProfile-IV_files/image020.gif" v:shapes="Picture_x0020_10"><![endif]></span><span
     1686</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=325
     1687src="RMCProfile-IV_files/image084.gif" v:shapes="Picture_x0020_10"><![endif]></span><span
    16981688style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16991689
     
    17371727 <v:imagedata src="RMCProfile-IV_files/image021.png" o:title=""/>
    17381728</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=143
    1739 src="RMCProfile-IV_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span><span
     1729src="RMCProfile-IV_files/image086.gif" v:shapes="Picture_x0020_11"><![endif]></span><span
    17401730style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17411731
     
    17461736 <v:imagedata src="RMCProfile-IV_files/image023.png" o:title=""/>
    17471737</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=327
    1748 src="RMCProfile-IV_files/image024.gif" v:shapes="Picture_x0020_12"><![endif]></span><span
     1738src="RMCProfile-IV_files/image088.gif" v:shapes="Picture_x0020_12"><![endif]></span><span
    17491739style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17501740
     
    18051795 <v:imagedata src="RMCProfile-IV_files/image025.png" o:title=""/>
    18061796</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
    1807 src="RMCProfile-IV_files/image026.gif" v:shapes="Picture_x0020_13"><![endif]></span><span
    1808 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    1809 
    1810 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
    1811 we will explore this with <span class=GramE>a</span> RMCProfile simulation. To
    1812 keep this drawing, you may want to save the GSAS-II project.<o:p></o:p></span></p>
     1797src="RMCProfile-IV_files/image090.gif" v:shapes="Picture_x0020_13"><![endif]></span><span
     1798style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     1799
     1800<p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>Next</span></span><span
     1801style='mso-fareast-font-family:"Times New Roman"'> we will explore this with a
     1802RMCProfile simulation. To keep this drawing, you may want to save the GSAS-II
     1803project.<o:p></o:p></span></p>
    18131804
    18141805<h2><span style='mso-fareast-font-family:"Times New Roman"'>Reverse Monte Carlo
     
    18191810long running times (10-20 <span class=SpellE>hrs</span> for GaPO<sub>4</sub>)
    18201811before a meaningful result is obtained. However, for the purposes of this
    1821 tutorial, we will be using a smaller box model that converges in a more
    1822 reasonable time (~10min). The result will clearly fit the data but the model is
    1823 too small to give enough atom displacements to be meaningful, however this
    1824 exercise will show you how to set up RMCProfile from within GSAS-II.<o:p></o:p></span></p>
     1812tutorial, we will be using a smaller box model that converges in a more reasonable
     1813time (~10min). The result will clearly fit the data but the model is too small
     1814to give enough atom displacements to be meaningful, however this exercise will
     1815show you how to set up RMCProfile from within GSAS-II.<o:p></o:p></span></p>
    18251816
    18261817<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
     
    18381829 <v:imagedata src="RMCProfile-IV_files/image027.png" o:title=""/>
    18391830</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=338
    1840 src="RMCProfile-IV_files/image028.gif" v:shapes="Picture_x0020_14"><![endif]></span><span
     1831src="RMCProfile-IV_files/image091.gif" v:shapes="Picture_x0020_14"><![endif]></span><span
    18411832style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18421833
     
    18761867 <v:imagedata src="RMCProfile-IV_files/image115.png" o:title=""/>
    18771868</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=256
    1878 src="RMCProfile-IV_files/image029.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
     1869src="RMCProfile-IV_files/image092.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
    18791870style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18801871
     
    18821873controls<o:p></o:p></span></h3>
    18831874
    1884 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The running
    1885 time is defaulted to </span><b style='mso-bidi-font-weight:normal'><span
     1875<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
     1876running time is defaulted to </span><b style='mso-bidi-font-weight:normal'><span
    18861877style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18871878mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     
    19431934 <v:imagedata src="RMCProfile-IV_files/image031.png" o:title=""/>
    19441935</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=339
    1945 src="RMCProfile-IV_files/image030.gif" v:shapes="Picture_x0020_16"><![endif]></span><span
     1936src="RMCProfile-IV_files/image093.gif" v:shapes="Picture_x0020_16"><![endif]></span><span
    19461937style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19471938
     
    19581949obtained in GSAS-II by computing bond lengths although we discovered a good set
    19591950in the RMCProfile-III tutorial; we will use these here. Suitable values are in
    1960 sequence for <span class=GramE>Hard</span> min and Search from: </span><b
    1961 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1962 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1963 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4.0, 2.6,
    1964 1.2, 4.0, 1.2, 2.16</span></b><span style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    1965 
    1966 <p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>The
    1967 <span class=SpellE>to</span></span></span><span style='mso-fareast-font-family:
    1968 "Times New Roman"'> items are: </span><b style='mso-bidi-font-weight:normal'><span
     1951sequence for Hard min and Search from: </span><b style='mso-bidi-font-weight:
     1952normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1953minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1954minor-latin;mso-bidi-theme-font:minor-latin'>4.0, 2.6, 1.2, 4.0, 1.2, 2.16</span></b><span
     1955style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
     1956
     1957<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The <span
     1958class=SpellE>to</span> items are: </span><b style='mso-bidi-font-weight:normal'><span
    19691959style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19701960mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     
    19791969 <v:imagedata src="RMCProfile-IV_files/image118.png" o:title=""/>
    19801970</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=292
    1981 src="RMCProfile-IV_files/image032.gif" v:shapes="Picture_x0020_17"><![endif]></span><span
     1971src="RMCProfile-IV_files/image094.gif" v:shapes="Picture_x0020_17"><![endif]></span><span
    19821972style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19831973
     
    20001990
    20011991<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2002 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1056" type="#_x0000_t75"
    2003  style='width:358.5pt;height:218.25pt;visibility:visible;mso-wrap-style:square'>
     1992mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_18" o:spid="_x0000_i1056"
     1993 type="#_x0000_t75" style='width:358.5pt;height:218.25pt;visibility:visible;
     1994 mso-wrap-style:square'>
    20041995 <v:imagedata src="RMCProfile-IV_files/image120.png" o:title=""/>
    20051996</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=291
    2006 src="RMCProfile-IV_files/image033.gif" v:shapes="_x0000_i1056"><![endif]></span><span
     1997src="RMCProfile-IV_files/image095.gif" v:shapes="Picture_x0020_18"><![endif]></span><span
    20071998style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20081999
     
    20272018
    20282019<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2029 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1055" type="#_x0000_t75"
    2030  style='width:359.25pt;height:219pt;visibility:visible;mso-wrap-style:square'>
     2020mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1055"
     2021 type="#_x0000_t75" style='width:359.25pt;height:219pt;visibility:visible;
     2022 mso-wrap-style:square'>
    20312023 <v:imagedata src="RMCProfile-IV_files/image122.png" o:title=""/>
    20322024</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=292
    2033 src="RMCProfile-IV_files/image034.gif" v:shapes="_x0000_i1055"><![endif]></span><span
     2025src="RMCProfile-IV_files/image096.gif" v:shapes="Picture_x0020_19"><![endif]></span><span
    20342026style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20352027
     
    20642056 <v:imagedata src="RMCProfile-IV_files/image035.png" o:title=""/>
    20652057</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=292
    2066 src="RMCProfile-IV_files/image036.gif" v:shapes="Picture_x0020_20"><![endif]></span><span
     2058src="RMCProfile-IV_files/image097.gif" v:shapes="Picture_x0020_20"><![endif]></span><span
    20672059style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20682060
     
    20732065
    20742066<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
    2075 will be using just x-ray data for GaPO<sub>4</sub> for fitting by RMCProfile. The
    2076 first step is the selection of the x-ray powder pattern (“Bragg”) for
     2067will be using just x-ray data for GaPO<sub>4</sub> for fitting by RMCProfile.
     2068The first step is the selection of the x-ray powder pattern (“Bragg”) for
    20772069processing. This is taken from the PWDR entry in the GSAS-II project and
    20782070accessed from the pulldown; there is only one “</span><b style='mso-bidi-font-weight:
     
    20942086"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    20952087"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Select</span></b><span
    2096 style='mso-fareast-font-family:"Times New Roman"'> button for the “</span><span
    2097 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2098 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2099 "Times New Roman";mso-hansi-theme-font:minor-latin'>Xray</span></b></span><b
    2100 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2101 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2102 mso-hansi-theme-font:minor-latin'> reciprocal space data: <span class=GramE>F(</span>Q)</span></b><span
     2088style='mso-fareast-font-family:"Times New Roman"'> button for the “</span><b
     2089style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2090mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2091mso-hansi-theme-font:minor-latin'>Xray reciprocal space data: F(Q)</span></b><span
    21032092style='mso-fareast-font-family:"Times New Roman"'>” line; a <span class=SpellE>FileDialog</span>
    21042093should appear. </span>Because you used <span style='mso-fareast-font-family:
     
    21222111
    21232112<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2124 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1053" type="#_x0000_t75"
    2125  style='width:356.25pt;height:124.5pt;visibility:visible;mso-wrap-style:square'>
     2113mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_21" o:spid="_x0000_i1053"
     2114 type="#_x0000_t75" style='width:356.25pt;height:124.5pt;visibility:visible;
     2115 mso-wrap-style:square'>
    21262116 <v:imagedata src="RMCProfile-IV_files/image126.png" o:title=""/>
    21272117</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=166
    2128 src="RMCProfile-IV_files/image037.gif" v:shapes="_x0000_i1053"><![endif]></span><span
     2118src="RMCProfile-IV_files/image098.gif" v:shapes="Picture_x0020_21"><![endif]></span><span
    21292119style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21302120
     
    21422132mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    21432133mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fit scale
    2144 factors?</span></b><span style='mso-fareast-font-family:"Times New Roman"'> <span
    2145 class=GramE>box</span>. When done the window should show<o:p></o:p></span></p>
     2134factors?</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     2135box. When done the window should show<o:p></o:p></span></p>
    21462136
    21472137<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    21512141 <v:imagedata src="RMCProfile-IV_files/image038.png" o:title=""/>
    21522142</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=291
    2153 src="RMCProfile-IV_files/image039.gif" v:shapes="Picture_x0020_22"><![endif]></span><span
     2143src="RMCProfile-IV_files/image099.gif" v:shapes="Picture_x0020_22"><![endif]></span><span
    21542144style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21552145
     
    21732163
    21742164<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2175 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1051" type="#_x0000_t75"
    2176  style='width:358.5pt;height:90pt;visibility:visible;mso-wrap-style:square'>
     2165mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1051"
     2166 type="#_x0000_t75" style='width:358.5pt;height:90pt;visibility:visible;
     2167 mso-wrap-style:square'>
    21772168 <v:imagedata src="RMCProfile-IV_files/image040.png" o:title=""/>
    21782169</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=120
    2179 src="RMCProfile-IV_files/image041.gif" v:shapes="_x0000_i1051"><![endif]></span><span
    2180 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2181 
    2182 <p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>and</span></span><span
    2183 style='mso-fareast-font-family:"Times New Roman"'> your local directory should
    2184 now have at least these 9 files<o:p></o:p></span></p>
     2170src="RMCProfile-IV_files/image100.gif" v:shapes="Picture_x0020_23"><![endif]></span><span
     2171style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2172
     2173<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>and
     2174your local directory should now have at least these 9 files<o:p></o:p></span></p>
    21852175
    21862176<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    21902180 <v:imagedata src="RMCProfile-IV_files/image042.png" o:title=""/>
    21912181</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=313
    2192 src="RMCProfile-IV_files/image044.gif" v:shapes="Picture_x0020_24"><![endif]></span><span
     2182src="RMCProfile-IV_files/image101.gif" v:shapes="Picture_x0020_24"><![endif]></span><span
    21932183style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21942184
     
    22212211<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    22222212style='mso-fareast-font-family:"Times New Roman"'>GaPO4-X.rmc6f</span></b><span
    2223 style='mso-fareast-font-family:"Times New Roman"'> – the big box set of atom
    2224 positions. It is normally not rewritten when Operations/Setup RMC is done
    2225 unless the X-axis, Y-axis, or Z-axis lattice multipliers are changed. Most
    2226 important is that it will contain the set of big box atom positions as updated
    2227 by RMCProfile according to the Save interval (every 1 min in this case).<o:p></o:p></span></p>
     2213style='mso-fareast-font-family:"Times New Roman"'> – the big box set of atom positions.
     2214It is normally not rewritten when Operations/Setup RMC is done unless the
     2215X-axis, Y-axis, or Z-axis lattice multipliers are changed. Most important is
     2216that it will contain the set of big box atom positions as updated by RMCProfile
     2217according to the Save interval (every 1 min in this case).<o:p></o:p></span></p>
    22282218
    22292219<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
     
    22452235style='mso-fareast-font-family:"Times New Roman"'>. The program will start in a
    22462236new console window – processing will initially be pretty fast for this case and
    2247 then slow down as the modelling proceeds. It reports Time used and <span
    2248 class=GramE>Last</span> saved. Once the latter is nonzero you can view
    2249 intermediate results to see its progress.<o:p></o:p></span></p>
     2237then slow down as the modelling proceeds. It reports Time used and Last saved.
     2238Once the latter is nonzero you can view intermediate results to see its
     2239progress.<o:p></o:p></span></p>
    22502240
    22512241<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    22552245 <v:imagedata src="RMCProfile-IV_files/image127.png" o:title=""/>
    22562246</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=250
    2257 src="RMCProfile-IV_files/image046.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
     2247src="RMCProfile-IV_files/image102.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
    22582248style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22592249
    22602250<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I
    22612251have captured the initial RMCProfile console output (done by simply clicking
    2262 anywhere in the window – note the white square. This temporarily stops
    2263 processing; it can be restarted by pressing any key with the focus on the
    2264 window). Things to look at are the several chi^2 values; there will be an
    2265 overall one and one for each of the 3 data sets used in the fitting. The last
    2266 one “X-ray real-space” is generated within RMCProfile by doing the Fourier
    2267 transform from the F(Q) input data to form the x-ray g(R) distribution (e.g.
    2268 the x-ray PDF). Since we’ve set the Fit scale factors option; the “<span
    2269 class=SpellE>Renorm</span>” values are other than unity. These will approach
    2270 1.0 as the modelling continues. There is also a value for Bond energy
    2271 calculated from the bonds and angles subject to the potential energy
    2272 restraints. Do not be surprised if this value rises while RMCProfile runs; that
    2273 is simply a reflection of the distortions found in this structure. It will peak
    2274 at about the 4-5 min mark and then decrease after that. Note that you can exit
    2275 GSAS-II and RMCProfile will continue running. When it finished the console
    2276 shows (in part)<o:p></o:p></span></p>
     2252anywhere in the window – note the white square. This temporarily stops processing;
     2253it can be restarted by pressing any key with the focus on the window). Things
     2254to look at are the several chi^2 values; there will be an overall one and one
     2255for each of the 3 data sets used in the fitting. The last one “X-ray
     2256real-space” is generated within RMCProfile by doing the Fourier transform from
     2257the F(Q) input data to form the x-ray g(R) distribution (e.g. the x-ray PDF).
     2258Since we’ve set the Fit scale factors option; the “<span class=SpellE>Renorm</span>”
     2259values are other than unity. These will approach 1.0 as the modelling
     2260continues. There is also a value for Bond energy calculated from the bonds and
     2261angles subject to the potential energy restraints. Do not be surprised if this
     2262value rises while RMCProfile runs; that is simply a reflection of the
     2263distortions found in this structure. It will peak at about the 4-5 min mark and
     2264then decrease after that. Note that you can exit GSAS-II and RMCProfile will
     2265continue running. When it finished the console shows (in part)<o:p></o:p></span></p>
    22772266
    22782267<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    22792268mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_59" o:spid="_x0000_i1048"
    2280  type="#_x0000_t75" style='width:357.75pt;height:224.25pt;visibility:visible;
     2269 type="#_x0000_t75" style='width:357pt;height:224.25pt;visibility:visible;
    22812270 mso-wrap-style:square'>
    22822271 <v:imagedata src="RMCProfile-IV_files/image129.png" o:title=""/>
    2283 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=299
    2284 src="RMCProfile-IV_files/image047.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
     2272</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=299
     2273src="RMCProfile-IV_files/image103.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
    22852274style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22862275
     
    23042293
    23052294<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    2306 choice of weights for RMCProfile may seem to be arbitrary in these exercises,
    2307 but I have selected them so that each of the chi^2 values converge to be
    2308 roughly equal and somewhere near unity. This selection generally gives the best
     2295choice of weights for RMCProfile may seem to be arbitrary in these exercises, but
     2296I have selected them so that each of the chi^2 values converge to be roughly
     2297equal and somewhere near unity. This selection generally gives the best
    23092298performance in the reverse Monte Carlo calculation and requires some “trial
    23102299&amp; effort” in selecting the values. If one of the chi^2 values is too large
     
    23342323 <v:imagedata src="RMCProfile-IV_files/image131.png" o:title=""/>
    23352324</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=220
    2336 src="RMCProfile-IV_files/image048.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
     2325src="RMCProfile-IV_files/image104.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
    23372326style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23382327
     
    23492338 <v:imagedata src="RMCProfile-IV_files/image133.png" o:title=""/>
    23502339</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=404
    2351 src="RMCProfile-IV_files/image049.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
     2340src="RMCProfile-IV_files/image105.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
    23522341style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23532342
     
    23632352
    23642353<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2365 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1045" type="#_x0000_t75"
    2366  style='width:360.75pt;height:382.5pt;visibility:visible;mso-wrap-style:square'>
     2354mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1045"
     2355 type="#_x0000_t75" style='width:360.75pt;height:382.5pt;visibility:visible;
     2356 mso-wrap-style:square'>
    23672357 <v:imagedata src="RMCProfile-IV_files/image055.png" o:title=""/>
    23682358</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=510
    2369 src="RMCProfile-IV_files/image050.gif" v:shapes="_x0000_i1045"><![endif]></span><span
     2359src="RMCProfile-IV_files/image106.gif" v:shapes="Picture_x0020_29"><![endif]></span><span
    23702360style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23712361
     
    23762366<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    23772367mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_62" o:spid="_x0000_i1044"
    2378  type="#_x0000_t75" style='width:359.25pt;height:307.5pt;visibility:visible;
     2368 type="#_x0000_t75" style='width:359.25pt;height:308.25pt;visibility:visible;
    23792369 mso-wrap-style:square'>
    23802370 <v:imagedata src="RMCProfile-IV_files/image136.png" o:title=""/>
    2381 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=410
    2382 src="RMCProfile-IV_files/image051.gif" v:shapes="Picture_x0020_62"><![endif]></span><span
    2383 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2384 
    2385 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>A consideration
    2386 of the reciprocal space F(Q) (top) and the x-ray real space g(R) (bottom) plots
    2387 show reasonable agreement between the RMCProfile model and the data (but not
    2388 quite as good as we obtained in the RMCProfile-III tutorial – probably an
    2389 effect of imposing the potential energy restraints.<o:p></o:p></span></p>
    2390 
    2391 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The bonds
    2392 and angles subject to potential energy restraints are plotted<o:p></o:p></span></p>
     2371</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=411
     2372src="RMCProfile-IV_files/image107.gif" v:shapes="Picture_x0020_62"><![endif]></span><span
     2373style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2374
     2375<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>A
     2376consideration of the reciprocal space F(Q) (top) and the x-ray real space g(R)
     2377(bottom) plots show reasonable agreement between the RMCProfile model and the
     2378data (but not quite as good as we obtained in the RMCProfile-III tutorial –
     2379probably an effect of imposing the potential energy restraints.<o:p></o:p></span></p>
     2380
     2381<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
     2382bonds and angles subject to potential energy restraints are plotted<o:p></o:p></span></p>
    23932383
    23942384<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    23982388 <v:imagedata src="RMCProfile-IV_files/image138.png" o:title=""/>
    23992389</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=408
    2400 src="RMCProfile-IV_files/image052.gif" v:shapes="Picture_x0020_64"><![endif]></span><span
     2390src="RMCProfile-IV_files/image108.gif" v:shapes="Picture_x0020_64"><![endif]></span><span
    24012391style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24022392
     
    24062396<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    24072397mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_65" o:spid="_x0000_i1042"
    2408  type="#_x0000_t75" style='width:359.25pt;height:307.5pt;visibility:visible;
     2398 type="#_x0000_t75" style='width:359.25pt;height:308.25pt;visibility:visible;
    24092399 mso-wrap-style:square'>
    24102400 <v:imagedata src="RMCProfile-IV_files/image140.png" o:title=""/>
    2411 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=410
    2412 src="RMCProfile-IV_files/image053.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
     2401</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=411
     2402src="RMCProfile-IV_files/image109.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
    24132403style='mso-fareast-font-family:"Times New Roman"'><span
    24142404style='mso-spacerun:yes'> </span><o:p></o:p></span></p>
     
    24182408<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>On
    24192409the other hand, the bond angles are essentially the same as the ideal
    2420 tetrahedral angle but with considerable spread (close to +/- 10 <span
    2421 class=SpellE>deg</span>).<o:p></o:p></span></p>
     2410tetrahedral angle but with considerable spread (close to +/- 10 deg).<o:p></o:p></span></p>
    24222411
    24232412<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Finally,
    24242413note that the console gave mean values for the bonds and angles that were
    2425 restrained by <span class=GramE>potential</span> energy functions.<o:p></o:p></span></p>
     2414restrained by potential energy functions.<o:p></o:p></span></p>
    24262415
    24272416<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    24312420 <v:imagedata src="RMCProfile-IV_files/image142.png" o:title=""/>
    24322421</v:shape><![endif]--><![if !vml]><img border=0 width=415 height=197
    2433 src="RMCProfile-IV_files/image054.gif" v:shapes="Picture_x0020_63"><![endif]></span><span
     2422src="RMCProfile-IV_files/image110.gif" v:shapes="Picture_x0020_63"><![endif]></span><span
    24342423style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24352424
     
    24542443mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    24552444mso-bidi-theme-font:minor-latin'>GaPO4-X.rmc6f</span></b><span
    2456 style='mso-fareast-font-family:"Times New Roman"'>. You will first see a </span><span
    2457 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2458 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2459 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    2460 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2461 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2462 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> this the
     2445style='mso-fareast-font-family:"Times New Roman"'>. You will first see a </span><b
     2446style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2447mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2448mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
    24632449file you want</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    24642450popup window; select </span><b style='mso-bidi-font-weight:normal'><span
     
    24852471mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    24862472mso-hansi-theme-font:minor-latin'>General</span></b><span style='mso-fareast-font-family:
    2487 "Times New Roman"'> tab for this phase we see it is 6X in <span class=GramE>a
    2488 &amp;</span> b and 4X in c axes relative to the original and has no symmetry
    2489 (space group P 1).<o:p></o:p></span></p>
     2473"Times New Roman"'> tab for this phase we see it is 6X in a &amp; b and 4X in c
     2474axes relative to the original and has no symmetry (space group P 1).<o:p></o:p></span></p>
    24902475
    24912476<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    24952480 <v:imagedata src="RMCProfile-IV_files/image144.png" o:title=""/>
    24962481</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=244
    2497 src="RMCProfile-IV_files/image056.gif" v:shapes="Picture_x0020_66"><![endif]></span><span
     2482src="RMCProfile-IV_files/image111.gif" v:shapes="Picture_x0020_66"><![endif]></span><span
    24982483style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24992484
     
    25022487"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    25032488"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
    2504 Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab for
    2505 this phase; a van der Waals ball model will be drawn. You can select the </span><b
     2489Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab
     2490for this phase; a van der Waals ball model will be drawn. You can select the </span><b
    25062491style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25072492mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     
    25172502
    25182503<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2519 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1039" type="#_x0000_t75"
    2520  style='width:360.75pt;height:382.5pt;visibility:visible;mso-wrap-style:square'>
     2504mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1039"
     2505 type="#_x0000_t75" style='width:360.75pt;height:382.5pt;visibility:visible;
     2506 mso-wrap-style:square'>
    25212507 <v:imagedata src="RMCProfile-IV_files/image071.png" o:title=""/>
    25222508</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=510
    2523 src="RMCProfile-IV_files/image057.gif" v:shapes="_x0000_i1039"><![endif]></span><span
     2509src="RMCProfile-IV_files/image112.gif" v:shapes="Picture_x0020_35"><![endif]></span><span
    25242510style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    25252511
    25262512<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Notice
    2527 the apparent tilting the PO<sub>4</sub> and GaO<sub>4</sub> tetrahedra. The
    2528 stray O atoms are bound to PO<sub>4</sub> and GaO<sub>4</sub> tetrahedra in
     2513the apparent tilting the PO<sub>4</sub> and GaO<sub>4</sub> tetrahedra. The stray
     2514O atoms are bound to PO<sub>4</sub> and GaO<sub>4</sub> tetrahedra in
    25292515neighboring boxes. <o:p></o:p></span></p>
    25302516
     
    25402526
    25412527<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
    2542 can compress the big box result back into the original average crystal
    2543 structure to see how the disordered sites compare with the average ones. Select
    2544 the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2545 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2546 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
     2528can compress the big box result back into the original average crystal structure
     2529to see how the disordered sites compare with the average ones. Select the </span><b
     2530style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2531mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2532mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
    25472533style='mso-fareast-font-family:"Times New Roman"'> tab for the big box phase
    25482534(SF6_1) and then do </span><b style='mso-bidi-font-weight:normal'><span
     
    25582544 <v:imagedata src="RMCProfile-IV_files/image147.png" o:title=""/>
    25592545</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
    2560 src="RMCProfile-IV_files/image058.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
     2546src="RMCProfile-IV_files/image113.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
    25612547style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    25622548
     
    25682554style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    25692555mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2570 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1/6, 1/6<span
    2571 class=GramE>,1</span>/4</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2572 into the diagonal elements of the M matrix. The GUI will convert them to the
    2573 decimal equivalent (0.167<span class=GramE>,
    2574 </span>). The target space group
    2575 should be P 1. You should see<o:p></o:p></span></p>
    2576 
    2577 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2578 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1037" type="#_x0000_t75"
    2579  style='width:282pt;height:322.5pt;visibility:visible;mso-wrap-style:square'>
     2556mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1/6, 1/6,1/4</span></b><span
     2557style='mso-fareast-font-family:"Times New Roman"'> into the diagonal elements
     2558of the M matrix. The GUI will convert them to the decimal equivalent (<span
     2559class=GramE>0.167,
     2560</span>). The target space group should be P 1. You should
     2561see<o:p></o:p></span></p>
     2562
     2563<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     2564mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_37" o:spid="_x0000_i1037"
     2565 type="#_x0000_t75" style='width:282pt;height:322.5pt;visibility:visible;
     2566 mso-wrap-style:square'>
    25802567 <v:imagedata src="RMCProfile-IV_files/image075.png" o:title=""/>
    25812568</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
    2582 src="RMCProfile-IV_files/image059.gif" v:shapes="_x0000_i1037"><![endif]></span><span
     2569src="RMCProfile-IV_files/image114.gif" v:shapes="Picture_x0020_37"><![endif]></span><span
    25832570style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    25842571
     
    26022589 <v:imagedata src="RMCProfile-IV_files/image077.png" o:title=""/>
    26032590</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=507
    2604 src="RMCProfile-IV_files/image060.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
     2591src="RMCProfile-IV_files/image116.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
    26052592style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26062593
     
    26262613 <v:imagedata src="RMCProfile-IV_files/image151.png" o:title=""/>
    26272614</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=409
    2628 src="RMCProfile-IV_files/image061.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
     2615src="RMCProfile-IV_files/image117.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
    26292616style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26302617
     
    26412628 <v:imagedata src="RMCProfile-IV_files/image081.png" o:title=""/>
    26422629</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=508
    2643 src="RMCProfile-IV_files/image062.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
     2630src="RMCProfile-IV_files/image119.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
    26442631style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26452632
     
    26692656 <v:imagedata src="RMCProfile-IV_files/image083.png" o:title=""/>
    26702657</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=257
    2671 src="RMCProfile-IV_files/image063.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
     2658src="RMCProfile-IV_files/image121.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
    26722659style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26732660
     
    26812668 <v:imagedata src="RMCProfile-IV_files/image085.png" o:title=""/>
    26822669</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=254
    2683 src="RMCProfile-IV_files/image064.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
     2670src="RMCProfile-IV_files/image123.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
    26842671style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    26852672
     
    27162703 <v:imagedata src="RMCProfile-IV_files/image087.png" o:title=""/>
    27172704</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=262
    2718 src="RMCProfile-IV_files/image065.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
     2705src="RMCProfile-IV_files/image124.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
    27192706style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    27202707
     
    27432730 <v:imagedata src="RMCProfile-IV_files/image089.png" o:title=""/>
    27442731</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=247
    2745 src="RMCProfile-IV_files/image066.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
     2732src="RMCProfile-IV_files/image125.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
    27462733style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    27472734
     
    27652752 <v:imagedata src="RMCProfile-IV_files/image158.png" o:title=""/>
    27662753</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=409
    2767 src="RMCProfile-IV_files/image067.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
     2754src="RMCProfile-IV_files/image128.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
    27682755style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    27692756
     
    27812768 <v:imagedata src="RMCProfile-IV_files/image160.png" o:title=""/>
    27822769</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=121
    2783 src="RMCProfile-IV_files/image068.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
     2770src="RMCProfile-IV_files/image130.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
    27842771style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    27852772
     
    27972784 <v:imagedata src="RMCProfile-IV_files/image162.png" o:title=""/>
    27982785</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=409
    2799 src="RMCProfile-IV_files/image069.gif" v:shapes="Picture_x0020_72"><![endif]></span><span
     2786src="RMCProfile-IV_files/image132.gif" v:shapes="Picture_x0020_72"><![endif]></span><span
    28002787style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    28012788
     
    28042791molecules from the reference tetrahedron (aligned along the Cartesian axes) and
    28052792is similar but tighter compared to that found in the RMCProfile-III tutorial.
    2806 There is an apparent split distribution centered at ~48 <span class=SpellE>deg</span>
    2807 and ~68 <span class=SpellE>deg</span> (the rather meaningless in this case
    2808 average tilt is also shown on the console). Next select </span><b
    2809 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2810 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2811 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X-Delta</span></b><span
    2812 style='mso-fareast-font-family:"Times New Roman"'>, </span><b style='mso-bidi-font-weight:
    2813 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2814 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    2815 minor-latin;mso-bidi-theme-font:minor-latin'>Y-Delta</span></b><span
    2816 style='mso-fareast-font-family:"Times New Roman"'> and </span><b
    2817 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2818 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2819 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Z-Delta</span></b><span
    2820 style='mso-fareast-font-family:"Times New Roman"'> tabs in turn.<o:p></o:p></span></p>
     2793There is an apparent split distribution centered at ~48 deg and ~68 deg (the
     2794rather meaningless in this case average tilt is also shown on the console).
     2795Next select </span><b style='mso-bidi-font-weight:normal'><span
     2796style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2797mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     2798mso-bidi-theme-font:minor-latin'>X-Delta</span></b><span style='mso-fareast-font-family:
     2799"Times New Roman"'>, </span><b style='mso-bidi-font-weight:normal'><span
     2800style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2801mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     2802mso-bidi-theme-font:minor-latin'>Y-Delta</span></b><span style='mso-fareast-font-family:
     2803"Times New Roman"'> and </span><b style='mso-bidi-font-weight:normal'><span
     2804style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2805mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     2806mso-bidi-theme-font:minor-latin'>Z-Delta</span></b><span style='mso-fareast-font-family:
     2807"Times New Roman"'> tabs in turn.<o:p></o:p></span></p>
    28212808
    28222809<p class=MsoNormal style='tab-stops:344.95pt'><span style='mso-fareast-font-family:
     
    28262813 <v:imagedata src="RMCProfile-IV_files/image164.png" o:title=""/>
    28272814</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=341
    2828 src="RMCProfile-IV_files/image070.gif" v:shapes="Picture_x0020_73"><![endif]></span><span
     2815src="RMCProfile-IV_files/image134.gif" v:shapes="Picture_x0020_73"><![endif]></span><span
    28292816style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    28302817
     
    28352822are arranged about the zeros fairly tightly; the apparent split in the </span><span
    28362823style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
    2837 style='mso-fareast-font-family:"Times New Roman"'>Y plot may or may not be real.
    2838 If there were structural distortions to the tetrahedra (e.g. <span
    2839 class=SpellE>Jahn</span>-Teller distortions) these could show in these plots. <o:p></o:p></span></p>
     2824style='mso-fareast-font-family:"Times New Roman"'>Y plot may or may not be
     2825real. If there were structural distortions to the tetrahedra (e.g. Jahn-Teller
     2826distortions) these could show in these plots. <o:p></o:p></span></p>
    28402827
    28412828<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
     
    28572844"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    28582845"Times New Roman";mso-hansi-theme-font:minor-latin'>Show plots?</span></b><span
    2859 style='mso-fareast-font-family:"Times New Roman"'> <span class=GramE>button</span>;
    2860 more plots will be added to the plot window. I show both sets of tetrahedral
    2861 bonds as a stacked plot; the Ga-O bonds are not skewed, either. <span
    2862 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_74"
    2863  o:spid="_x0000_i1025" type="#_x0000_t75" style='width:357.75pt;height:288.75pt;
    2864  visibility:visible;mso-wrap-style:square'>
     2846style='mso-fareast-font-family:"Times New Roman"'> button; more plots will be
     2847added to the plot window. I show both sets of tetrahedral bonds as a stacked
     2848plot; the Ga-O bonds are not skewed, either. <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2849 id="Picture_x0020_74" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:357.75pt;
     2850 height:288.75pt;visibility:visible;mso-wrap-style:square'>
    28652851 <v:imagedata src="RMCProfile-IV_files/image166.png" o:title=""/>
    28662852</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=385
    2867 src="RMCProfile-IV_files/image072.gif" v:shapes="Picture_x0020_74"><![endif]></span><o:p></o:p></span></p>
     2853src="RMCProfile-IV_files/image135.gif" v:shapes="Picture_x0020_74"><![endif]></span><o:p></o:p></span></p>
    28682854
    28692855<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Similar
     
    28852871here. You can further explore this tutorial project by changing the bond and
    28862872angle potentials to see how that changes the RMCProfile result. In my case,
    2887 increasing all 4 to 20 from 2 tightened the Ga-O and P-O bond length distributions
    2888 but had no impact on the O-P-O and O-Ga-O angle distributions. The fit to the g(R)
    2889 is also poorer (much higher chi^2).<o:p></o:p></span></p>
     2873increasing all 4 to 20 from 2 tightened the Ga-O and P-O bond length
     2874distributions but had no impact on the O-P-O and O-Ga-O angle distributions.
     2875The fit to the g(R) is also poorer (much higher chi^2).<o:p></o:p></span></p>
    28902876
    28912877<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
  • Tutorials/RMCProfile-IV/RMCProfile-IV_files/filelist.xml

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