Changeset 5031


Ignore:
Timestamp:
Sep 22, 2021 5:40:09 PM (2 months ago)
Author:
vondreele
Message:

fix for 6.7.9

Location:
Tutorials/RMCProfile-II
Files:
2 edited

Legend:

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

    r4457 r5031  
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     24  <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor>
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    12101191
    12111192<div class=WordSection1>
     
    12131194<h1><span style='mso-fareast-font-family:"Times New Roman"'>RMCProfile – II<o:p></o:p></span></h1>
    12141195
    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
     1196<p class=MsoNormal><BL><span style='font-family:Symbol;mso-ascii-font-family:
     1197"Times New Roman";mso-fareast-font-family:"Times New Roman"'>·</span><span
     1198style='mso-fareast-font-family:"Times New Roman"'><span
     1199style='mso-spacerun:yes'>  </span>Exercise files are found <a href="data/"
     1200target="_blank">here</a> <o:p></o:p></span></p>
     1201
     1202</BL>
     1203
     1204<h2><span style='mso-fareast-font-family:"Times New Roman"'>Introduction<o:p></o:p></span></h2>
     1205
     1206<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In this
     1207tutorial, we will show how to use GSAS-II in conjunction with RMCProfile
    12231208(“RMCProfile: Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker,
    12241209D.A. Keen, M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond.
    1225 Matter, <b style='mso-bidi-font-weight:normal'>19</b>, 335218. <span
    1226 class=SpellE>doi</span>: <a
     1210Matter, <b style='mso-bidi-font-weight:normal'>19</b>, 335218. doi: <a
    12271211href="https://doi.org/10.1088/0953-8984/19/33/335218">https://doi.org/10.1088/0953-8984/19/33/335218</a>)
    12281212to fit both neutron powder diffraction data and a pair distribution function
     
    12331217<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Before
    12341218getting started you must have the most recent Version 6 of the RMCProfile
    1235 executable (at this writing this is RMCProfile V6.7.6 Beta Serial). Obtain this
    1236 from <a href="http://www.rmcprofile.org">www.rmcprofile.org</a> by following
    1237 the prompts from Downloads. This version is available for Windows, Mac OSX and
     1219executable (at this writing this is RMCProfile V6.7.9 although V6.7.6 will also
     1220work, but not any earlier version). Obtain this from <a
     1221href="http://www.rmcprofile.org">www.rmcprofile.org</a> by following the
     1222prompts from Downloads. This version is available for Windows, Mac OSX and
    12381223Linux. The download will be a zip file; save it somewhere convenient. Pull from
    1239 it only the </span><span class=SpellE><span class=SubtitleChar><span
    1240 style='font-size:11.0pt'>RMCProfile_package</span></span></span><span
    1241 class=SubtitleChar><span style='font-size:11.0pt'>/exe/rmcprofile.exe</span></span><span
    1242 style='mso-fareast-font-family:"Times New Roman"'> and place it in the GSASII
    1243 main directory or in a new subdirectory (e.g. </span><span class=SubtitleChar><span
    1244 style='font-size:11.0pt'>GSASII/RMCProfile</span></span><span style='mso-fareast-font-family:
    1245 "Times New Roman"'>); no other files are needed although you may wish to also
    1246 retrieve the contents of the tutorial subdirectory. It contains </span><span
    1247 class=SubtitleChar><span style='font-size:11.0pt'>rmcprofilemanual.pdf</span></span><span
     1224it only the </span><span class=SubtitleChar><span style='font-size:11.0pt'>RMCProfile_package/exe/rmcprofile.exe</span></span><span
     1225style='mso-fareast-font-family:"Times New Roman"'> and the two files in </span><span
     1226style='font-family:"Courier New";mso-fareast-font-family:"Times New Roman"'>RMCProfile_package/exe/cuda_lib</span><span
     1227style='mso-fareast-font-family:"Times New Roman"'> (if present) and place them
     1228in the GSASII main directory or in a new subdirectory (e.g. </span><span
     1229class=SubtitleChar><span style='font-size:11.0pt'>GSASII/RMCProfile</span></span><span
     1230style='mso-fareast-font-family:"Times New Roman"'>); no other files are needed
     1231although you may wish to also retrieve the contents of the tutorial
     1232subdirectory. It contains </span><span class=SubtitleChar><span
     1233style='font-size:11.0pt'>rmcprofilemanual.pdf</span></span><span
    12481234style='mso-fareast-font-family:"Times New Roman"'> and </span><span
    12491235class=SubtitleChar><span style='font-size:11.0pt'>rmcprofile_tutorial.pdf</span></span><span
     
    12671253
    12681254<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    1269 material used in this tutorial is the same as described in the RMCProfile
    1270 tutorial Exercise 4, strontium <span class=SpellE>titanate</span> (SrTiO<sub>3</sub>).
    1271 In this perovskite the TiO6 octahedra are slightly tilted to accommodate the <span
    1272 class=SpellE>Ti</span>-O bond length in a slightly too small unit cell. The
    1273 data used here was obtained at 190K on the GEM diffractometer at ISIS,
    1274 Rutherford-Appleton Laboratory, <span class=GramE>Harwell</span> Campus, UK.
    1275 The process of creating this data introduced two minor flaws: one is a slight <span
    1276 class=SpellE>mis</span>-scaling of the magnitudes of the real space, G(R), and
    1277 reciprocal space, F(Q), patterns and the other is a difference in the
    1278 diffractometer constant, <span class=SpellE>difC</span>, used to make them vs
    1279 that used for the Rietveld refinement. In this tutorial we will address both of
    1280 these in case you encounter them in your future work with RMCProfile.<o:p></o:p></span></p>
     1255material used in this tutorial is the same as described in the RMCProfile tutorial
     1256Exercise 4, strontium titanate (SrTiO<sub>3</sub>). In this perovskite the TiO6
     1257octahedra are slightly tilted to accommodate the Ti-O bond length in a slightly
     1258too small unit cell. The data used here was obtained at 190K on the GEM
     1259diffractometer at ISIS, Rutherford-Appleton Laboratory, Harwell Campus, UK. The
     1260process of creating this data introduced two minor flaws: one is a slight
     1261mis-scaling of the magnitudes of the real space, G(R), and reciprocal space,
     1262F(Q), patterns and the other is a difference in the diffractometer constant,
     1263difC, used to make them vs that used for the Rietveld refinement. In this
     1264tutorial we will address both of these in case you encounter them in your
     1265future work with RMCProfile.<o:p></o:p></span></p>
    12811266
    12821267<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
     
    12841269<p class=MsoNormal>If you have not done so already, start GSAS-II.</p>
    12851270
    1286 <h2>Rietveld Refinement of Strontium <span class=SpellE>titanate</span> (<span
    1287 style='mso-fareast-font-family:"Times New Roman"'>SrTiO<sub>3</sub></span>):</h2>
     1271<h2>Rietveld Refinement of Strontium titanate (<span style='mso-fareast-font-family:
     1272"Times New Roman"'>SrTiO<sub>3</sub></span>):</h2>
    12881273
    12891274<h3>Step 1: Read in the data file</h3>
     
    12941279minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
    12951280to read the data file into the current GSAS-II project. This read option is set
    1296 to read any of the powder data formats defined for GSAS (angles in <span
    1297 class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
    1298 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1299 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1300 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
    1301 format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1302 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
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    1304 format (angles in degrees) used by <span class=SpellE>topas</span>, etc.<span
    1305 style='mso-spacerun:yes'>  </span>In those cases, you would change the file
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    1307 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
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    1311 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
    1312 format to see them. Because you used <span style='mso-fareast-font-family:Calibri;
    1313 mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
     1281to read any of the powder data formats defined for GSAS (angles in
     1282centidegrees, TOF in µsec). Other submenu items will read the <b
     1283style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1284mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1285minor-latin'>cif</span></b> format or the <b style='mso-bidi-font-weight:normal'><span
     1286style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1287mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b>
     1288format (angles in degrees) used by topas, etc.<span style='mso-spacerun:yes'> 
     1289</span>In those cases, you would change the file type to <b style='mso-bidi-font-weight:
    13141290normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1315 minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    1316 mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
    1317 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1318 menu entry to open this page and downloaded the exercise files (recommended),
    1319 then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1320 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1321 Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-II/data/...</span></b><span
     1291minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b>
     1292format or the <b style='mso-bidi-font-weight:normal'><span style='font-family:
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     1294minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b> format to see them.
     1295Because you used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1296minor-latin'>the </span><b style='mso-bidi-font-weight:normal'><span
     1297style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1298mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
     1299minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
     1300Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
     1301downloaded the exercise files (recommended), then the </span><b
     1302style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1303mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1304minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-II/data/...</span></b><span
    13221305style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    13231306entry will bring you to the location where the files have been downloaded. (It
     
    13471330style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13481331mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
    1349 There will be a Dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
    1350 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1351 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    1352 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1353 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1354 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1355 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1356 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1357 minor-latin'>Yes</span></b></span> button to proceed. The data file contain 4
    1358 banks of data</p>
     1332There will be a Dialog box asking <b style='mso-bidi-font-weight:normal'><span
     1333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1334mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
     1335file you want?</span></b> Press <b style='mso-bidi-font-weight:normal'><span
     1336style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1337mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1338button to proceed. The data file contain 4 banks of data</p>
    13591339
    13601340<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    13831363 <v:imagedata src="RMCProfile-II_files/image086.png" o:title=""/>
    13841364</v:shape><![endif]--><![if !vml]><img border=0 width=235 height=320
    1385 src="RMCProfile-II_files/image001.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
     1365src="RMCProfile-II_files/image017.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
    13861366style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    13871367
     
    13961376mso-bidi-theme-font:minor-latin'>OK</span></b><span style='mso-fareast-font-family:
    13971377"Times New Roman"'>. Next will be a file selection dialog for the instrument
    1398 parameter file; only one (</span><span class=SpellE><b style='mso-bidi-font-weight:
    1399 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1400 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1401 minor-latin;mso-bidi-theme-font:minor-latin'>GEM.instprm</span></b></span><span
    1402 style='mso-fareast-font-family:"Times New Roman"'>) is shown. Select it; the
    1403 pattern will be read in and displayed <o:p></o:p></span></p>
     1378parameter file; only one (</span><b style='mso-bidi-font-weight:normal'><span
     1379style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1380mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1381mso-bidi-theme-font:minor-latin'>GEM.instprm</span></b><span style='mso-fareast-font-family:
     1382"Times New Roman"'>) is shown. Select it; the pattern will be read in and
     1383displayed <o:p></o:p></span></p>
    14041384
    14051385<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    14091389 <v:imagedata src="RMCProfile-II_files/image088.png" o:title=""/>
    14101390</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=400
    1411 src="RMCProfile-II_files/image002.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
     1391src="RMCProfile-II_files/image019.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
    14121392style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14131393
     
    14321412 <v:imagedata src="RMCProfile-II_files/image090.png" o:title=""/>
    14331413</v:shape><![endif]--><![if !vml]><img border=0 width=394 height=147
    1434 src="RMCProfile-II_files/image003.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
     1414src="RMCProfile-II_files/image021.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
    14351415style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14361416
     
    14451425<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    14461426average structure of SrTiO<sub>3 </sub>is very simple. Space group I4/mcm, (or
    1447 Im-3m; a=5.48, c=7.75 with <span class=SpellE>Ti</span> at 0,0,0, <span
    1448 class=SpellE>Sr</span> at œ,0,Œ and O at 0,0,Œ<span style='mso-spacerun:yes'> 
    1449 </span>and .241,.258,0. However, we will save time by importing it from an old <span
    1450 class=SpellE>gsas</span> experiment file which has anisotropic thermal motion
    1451 for the O atoms. </span>Use the <b style='mso-bidi-font-weight:normal'><span
     1427Im-3m; a=5.48, c=7.75 with Ti at 0,0,0, Sr at œ,0,Œ and O at 0,0,Œ<span
     1428style='mso-spacerun:yes'>  </span>and .241,.258,0. However, we will save time
     1429by importing it from an old gsas experiment file which has anisotropic thermal
     1430motion for the O atoms. </span>Use the <b style='mso-bidi-font-weight:normal'><span
    14521431style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14531432mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Phase/from
     
    14751454minor-latin;mso-bidi-theme-font:minor-latin'>SRTIO3_5K.EXP</span></b><span
    14761455style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1477 file (only one there) </span>There will be a Dialog box asking <span
    1478 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1456file (only one there) </span>There will be a Dialog box asking <b
     1457style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1458mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1459minor-latin'>Is this the file you want?</span></b> Press <b style='mso-bidi-font-weight:
     1460normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1461minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>
     1462button to proceed. You will get the opportunity to change the phase name next
     1463(change it to ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
    14791464"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1480 minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    1481 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1482 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1483 minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    1484 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1485 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1486 minor-latin'>Yes</span></b></span> button to proceed. You will get the
    1487 opportunity to change the phase name next (change it to ‘<b style='mso-bidi-font-weight:
    1488 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1489 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SrTiO3</span></b>’;
    1490 NB: because of restrictions in RMCProfile it is important that the phase name
    1491 not have any spaces); press <b style='mso-bidi-font-weight:normal'><span
    1492 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1493 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    1494 to continue. Next is the histogram selection window; this connects the phase to
    1495 the data so it can be used in subsequent calculations.</p>
     1465minor-latin;mso-bidi-theme-font:minor-latin'>SrTiO3</span></b>’; NB: because of
     1466restrictions in RMCProfile it is important that the phase name not have any
     1467spaces); press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1468"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1469minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b> to continue. Next is
     1470the histogram selection window; this connects the phase to the data so it can
     1471be used in subsequent calculations.</p>
    14961472
    14971473<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    15011477 <v:imagedata src="RMCProfile-II_files/image092.png" o:title=""/>
    15021478</v:shape><![endif]--><![if !vml]><img border=0 width=290 height=233
    1503 src="RMCProfile-II_files/image004.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
     1479src="RMCProfile-II_files/image029.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
    15041480style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15051481
     
    15181494 <v:imagedata src="RMCProfile-II_files/image094.png" o:title=""/>
    15191495</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=244
    1520 src="RMCProfile-II_files/image005.gif" v:shapes="Picture_x0020_49"><![endif]></span><span
     1496src="RMCProfile-II_files/image069.gif" v:shapes="Picture_x0020_49"><![endif]></span><span
    15211497style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15221498
     
    15331509<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    15341510mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_50" o:spid="_x0000_i1070"
    1535  type="#_x0000_t75" style='width:358.5pt;height:194.25pt;visibility:visible;
     1511 type="#_x0000_t75" style='width:358.5pt;height:195pt;visibility:visible;
    15361512 mso-wrap-style:square'>
    15371513 <v:imagedata src="RMCProfile-II_files/image096.png" o:title=""/>
    1538 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=259
    1539 src="RMCProfile-II_files/image006.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
     1514</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=260
     1515src="RMCProfile-II_files/image070.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
    15401516style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15411517
     
    15661542should create a new directory for this exercise while in this dialog box; it
    15671543will be rapidly filled up with RMCProfile files which can lead to considerable
    1568 confusion if mixed in with other files. For Windows, after navigating to a suitable
    1569 location, a new directory can be made by a right mouse click and selecting “</span><b
    1570 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1571 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1572 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>New/Folder</span></b><span
    1573 style='mso-fareast-font-family:"Times New Roman"'>” from the popup menu. It
    1574 will appear with the name “New Folder”; change the name and select it (it will
    1575 be empty). Other operating systems will have similar methods. Finally press </span><b
    1576 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1577 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1578 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b><span
     1544confusion if mixed in with other files. For Windows, after navigating to a
     1545suitable location, a new directory can be made by a right mouse click and
     1546selecting “</span><b style='mso-bidi-font-weight:normal'><span
     1547style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1548mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1549mso-bidi-theme-font:minor-latin'>New/Folder</span></b><span style='mso-fareast-font-family:
     1550"Times New Roman"'>” from the popup menu. It will appear with the name “New
     1551Folder”; change the name and select it (it will be empty). Other operating
     1552systems will have similar methods. Finally press </span><b style='mso-bidi-font-weight:
     1553normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1554minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1555minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b><span
    15791556style='mso-fareast-font-family:"Times New Roman"'> to save the GSAS-II project
    15801557(SrTiO3_5K.gpx) and start the refinement. It will quickly converge to give a
    1581 poor <span class=SpellE>Rwp</span> (~44%) mostly because of mismatches in peak
    1582 positions<o:p></o:p></span></p>
     1558poor Rwp (~44%) mostly because of mismatches in peak positions<o:p></o:p></span></p>
    15831559
    15841560<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    15881564 <v:imagedata src="RMCProfile-II_files/image098.png" o:title=""/>
    15891565</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=401
    1590 src="RMCProfile-II_files/image007.gif" v:shapes="Picture_x0020_51"><![endif]></span><span
     1566src="RMCProfile-II_files/image071.gif" v:shapes="Picture_x0020_51"><![endif]></span><span
    15911567style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15921568
     
    16051581mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    16061582mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b><span
    1607 style='mso-fareast-font-family:"Times New Roman"'>. The <span class=SpellE>Rwp</span>
    1608 will improve (~15.9%) giving<o:p></o:p></span></p>
     1583style='mso-fareast-font-family:"Times New Roman"'>. The Rwp will improve
     1584(~15.9%) giving<o:p></o:p></span></p>
    16091585
    16101586<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    16141590 <v:imagedata src="RMCProfile-II_files/image100.png" o:title=""/>
    16151591</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=399
    1616 src="RMCProfile-II_files/image008.gif" v:shapes="Picture_x0020_52"><![endif]></span><span
     1592src="RMCProfile-II_files/image073.gif" v:shapes="Picture_x0020_52"><![endif]></span><span
    16171593style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16181594
     
    16351611mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    16361612mso-bidi-theme-font:minor-latin'>SrTiO3/Data</span></b><span style='mso-fareast-font-family:
    1637 "Times New Roman"'>: refine </span><span class=SpellE><b style='mso-bidi-font-weight:
     1613"Times New Roman"'>: refine </span><b style='mso-bidi-font-weight:normal'><span
     1614style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1615mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1616mso-bidi-theme-font:minor-latin'>microstrain</span></b><span style='mso-fareast-font-family:
     1617"Times New Roman"'> and leave size at </span><b style='mso-bidi-font-weight:
    16381618normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16391619minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1640 minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span><span
    1641 style='mso-fareast-font-family:"Times New Roman"'> and leave size at </span><b
    1642 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1643 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1644 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b><span
     1620minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b><span
    16451621style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    16461622
     
    16491625mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    16501626mso-bidi-theme-font:minor-latin'>PWDR/Instrument Parameters</span></b><span
    1651 style='mso-fareast-font-family:"Times New Roman"'>: refine </span><span
    1652 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1653 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1654 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>difA</span></b></span><span
     1627style='mso-fareast-font-family:"Times New Roman"'>: refine </span><b
     1628style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1629mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1630mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>difA</span></b><span
    16551631style='mso-fareast-font-family:"Times New Roman"'>, </span><b style='mso-bidi-font-weight:
    16561632normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     
    16781654mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>sig-2</span></b><span
    16791655style='mso-fareast-font-family:"Times New Roman"'> (normally not necessary, but
    1680 the available GEM instrument parameter file isn’t current). In any event, the coefficients
    1681 </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1682 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1683 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1684 mso-bidi-theme-font:minor-latin'>difB</span></b></span><span style='mso-fareast-font-family:
     1656the available GEM instrument parameter file isn’t current). In any event, the
     1657coefficients </span><b style='mso-bidi-font-weight:normal'><span
     1658style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1659mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1660mso-bidi-theme-font:minor-latin'>difB</span></b><span style='mso-fareast-font-family:
    16851661"Times New Roman"'>, </span><b style='mso-bidi-font-weight:normal'><span
    16861662style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    16991675mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b><span
    17001676style='mso-fareast-font-family:"Times New Roman"'> from the main menu; the fit
    1701 will improve some more to <span class=SpellE>Rwp</span> ~ 7.24% (you may have
    1702 to repeat </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1703 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1704 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
     1677will improve some more to Rwp ~ 7.24% (you may have to repeat </span><b
     1678style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1679mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1680mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
    17051681</span></b><span style='mso-fareast-font-family:"Times New Roman"'>to get to
    17061682convergence)<o:p></o:p></span></p>
     
    17221698 <v:imagedata src="RMCProfile-II_files/image009.png" o:title=""/>
    17231699</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=151
    1724 src="RMCProfile-II_files/image010.gif" v:shapes="Picture_x0020_53"><![endif]></span><span
    1725 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    1726 
    1727 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1728 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1066" type="#_x0000_t75"
    1729  style='width:5in;height:300pt;visibility:visible;mso-wrap-style:square'>
     1700src="RMCProfile-II_files/image074.gif" v:shapes="Picture_x0020_53"><![endif]></span><span
     1701style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     1702
     1703<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     1704mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1066"
     1705 type="#_x0000_t75" style='width:5in;height:300pt;visibility:visible;
     1706 mso-wrap-style:square'>
    17301707 <v:imagedata src="RMCProfile-II_files/image011.png" o:title=""/>
    17311708</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=400
    1732 src="RMCProfile-II_files/image012.gif" v:shapes="_x0000_i1066"><![endif]></span><span
     1709src="RMCProfile-II_files/image075.gif" v:shapes="Picture_x0020_10"><![endif]></span><span
    17331710style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17341711
     
    17451722minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    17461723minor-latin;mso-bidi-theme-font:minor-latin'>ellipsoids</span></b><span
    1747 style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn
    1748 showing the 50% ellipsoid surfaces (very small!)<o:p></o:p></span></p>
    1749 
    1750 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>2) Double
    1751 click the empty upper left box in the </span><b style='mso-bidi-font-weight:
     1724style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn showing
     1725the 50% ellipsoid surfaces (very small!)<o:p></o:p></span></p>
     1726
     1727<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>2)
     1728Double click the empty upper left box in the </span><b style='mso-bidi-font-weight:
    17521729normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17531730minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     
    17731750mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    17741751mso-bidi-theme-font:minor-latin'>Type</span></b><span style='mso-fareast-font-family:
    1775 "Times New Roman"'> column heading and select the </span><span class=SpellE><b
    1776 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1777 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1778 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b></span><span
     1752"Times New Roman"'> column heading and select the </span><b style='mso-bidi-font-weight:
     1753normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1754minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1755minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b><span
    17791756style='mso-fareast-font-family:"Times New Roman"'> atom type<o:p></o:p></span></p>
    17801757
     
    17891766mso-bidi-theme-font:minor-latin'>Fill CN-sphere</span></b><span
    17901767style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn
    1791 with six O atoms about all <span class=SpellE>Ti</span> atoms (still too many
    1792 bonds).<o:p></o:p></span></p>
     1768with six O atoms about all Ti atoms (still too many bonds).<o:p></o:p></span></p>
    17931769
    17941770<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>6)
     
    18111787<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    18121788mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56" o:spid="_x0000_i1065"
    1813  type="#_x0000_t75" style='width:468pt;height:390pt;visibility:visible;
     1789 type="#_x0000_t75" style='width:468.75pt;height:390pt;visibility:visible;
    18141790 mso-wrap-style:square'>
    18151791 <v:imagedata src="RMCProfile-II_files/image013.png" o:title=""/>
    1816 </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=520
    1817 src="RMCProfile-II_files/image014.gif" v:shapes="Picture_x0020_56"><![endif]></span><span
    1818 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    1819 
    1820 <p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>which</span></span><span
    1821 style='mso-fareast-font-family:"Times New Roman"'> is what one expects for some
    1822 kind of <span class=SpellE>orientational</span> disorder for the TiO<sub>6</sub>
     1792</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=520
     1793src="RMCProfile-II_files/image076.gif" v:shapes="Picture_x0020_56"><![endif]></span><span
     1794style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     1795
     1796<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>which
     1797is what one expects for some kind of orientational disorder for the TiO<sub>6</sub>
    18231798octahedra. If you look carefully you can see the slight twisting about the
    18241799c-axis (that gives the tetragonal perovskite structure), but there is some
    18251800additional tilting as well that leads to a disk-like shape to the axial O-atoms
    1826 compared to the others. Next we will explore this with <span class=GramE>a</span>
    1827 RMCProfile simulation. To keep this drawing, you may want to save the GSAS-II
    1828 project.<o:p></o:p></span></p>
     1801compared to the others. Next we will explore this with a RMCProfile simulation.
     1802To keep this drawing, you may want to save the GSAS-II project.<o:p></o:p></span></p>
    18291803
    18301804<h2><span style='mso-fareast-font-family:"Times New Roman"'>Reverse Monte Carlo
    18311805Simulation of SrTiO<sub>3<o:p></o:p></sub></span></h2>
    18321806
    1833 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To
    1834 start select the </span><b style='mso-bidi-font-weight:normal'><span
     1807<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>To start
     1808select the </span><b style='mso-bidi-font-weight:normal'><span
    18351809style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18361810mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    18371811mso-bidi-theme-font:minor-latin'>Phases/SrTiO3/RMC</span></b><span
    1838 style='mso-fareast-font-family:"Times New Roman"'> tab; if rmcprofile.exe is within
    1839 the GSASII directory the data window will show<o:p></o:p></span></p>
     1812style='mso-fareast-font-family:"Times New Roman"'> tab; if rmcprofile.exe is
     1813within the GSASII directory the data window will show<o:p></o:p></span></p>
    18401814
    18411815<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    18451819 <v:imagedata src="RMCProfile-II_files/image093.png" o:title=""/>
    18461820</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=320
    1847 src="RMCProfile-II_files/image015.gif" v:shapes="Picture_x0020_57"><![endif]></span><span
     1821src="RMCProfile-II_files/image077.gif" v:shapes="Picture_x0020_57"><![endif]></span><span
    18481822style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18491823
     
    18551829minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    18561830minor-latin;mso-bidi-theme-font:minor-latin'>RMCProfile</span></b><span
    1857 style='mso-fareast-font-family:"Times New Roman"'> and </span><span
    1858 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1859 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1860 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fullrmc</span></b></span><span
     1831style='mso-fareast-font-family:"Times New Roman"'> and </span><b
     1832style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1833mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1834mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fullrmc</span></b><span
    18611835style='mso-fareast-font-family:"Times New Roman"'>. The latter is an
    18621836alternative big box modeling program (not working – under development);
     
    18711845
    18721846<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    1873 entries here are for your convenience; there is no explicit use made of any of these,
    1874 but they will appear in some of the output files from RMCProfile and of course
    1875 will show here on subsequent views of this window. Fill out as many of them as
    1876 you see fit. I entered some things for each as the defaults are somewhat
    1877 nonsensical.<o:p></o:p></span></p>
     1847entries here are for your convenience; there is no explicit use made of any of
     1848these, but they will appear in some of the output files from RMCProfile and of
     1849course will show here on subsequent views of this window. Fill out as many of
     1850them as you see fit. I entered some things for each as the defaults are
     1851somewhat nonsensical.<o:p></o:p></span></p>
    18781852
    18791853<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    18831857 <v:imagedata src="RMCProfile-II_files/image097.png" o:title=""/>
    18841858</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=320
    1885 src="RMCProfile-II_files/image016.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
     1859src="RMCProfile-II_files/image078.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
    18861860style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18871861
     
    19301904<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
    19311905is to set the order of the atom types in the structure; this is used to
    1932 construct atom-atom distance restraints on the modelling. The order here (</span><span
    1933 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1934 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1935 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b></span><span
     1906construct atom-atom distance restraints on the modelling. The order here (</span><b
     1907style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1908mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1909mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b><span
    19361910style='mso-fareast-font-family:"Times New Roman"'> followed by </span><b
    19371911style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    19411915style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19421916mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1943 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> <span
    1944 class=SpellE>Sr</span></span></b><span style='mso-fareast-font-family:"Times New Roman"'>)
    1945 isn’t appropriate; if changed the window will repaint updating various entries
    1946 possibly resetting some entries to defaults. I suggest you decide the order now
    1947 and then don’t change it later. Change it to </span><span class=SpellE><b
    1948 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1949 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1950 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Sr</span></b></span><span
    1951 style='mso-fareast-font-family:"Times New Roman"'>, </span><span class=SpellE><b
    1952 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1953 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1954 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b></span><span
    1955 style='mso-fareast-font-family:"Times New Roman"'>, </span><b style='mso-bidi-font-weight:
    1956 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1957 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1958 minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b><span
    1959 style='mso-fareast-font-family:"Times New Roman"'>; the window will repaint
    1960 each time. Set the maximum shift for <span class=SpellE>Sr</span> and <span
    1961 class=SpellE>Ti</span> to be </span><b style='mso-bidi-font-weight:normal'><span
     1917mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Sr</span></b><span
     1918style='mso-fareast-font-family:"Times New Roman"'>) isn’t appropriate; if
     1919changed the window will repaint updating various entries possibly resetting
     1920some entries to defaults. I suggest you decide the order now and then don’t
     1921change it later. Change it to </span><b style='mso-bidi-font-weight:normal'><span
     1922style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1923mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1924mso-bidi-theme-font:minor-latin'>Sr</span></b><span style='mso-fareast-font-family:
     1925"Times New Roman"'>, </span><b style='mso-bidi-font-weight:normal'><span
     1926style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1927mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1928mso-bidi-theme-font:minor-latin'>Ti</span></b><span style='mso-fareast-font-family:
     1929"Times New Roman"'>, </span><b style='mso-bidi-font-weight:normal'><span
     1930style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1931mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1932mso-bidi-theme-font:minor-latin'>O</span></b><span style='mso-fareast-font-family:
     1933"Times New Roman"'>; the window will repaint each time. Set the maximum shift
     1934for Sr and Ti to be </span><b style='mso-bidi-font-weight:normal'><span
    19621935style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19631936mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     
    19721945 <v:imagedata src="RMCProfile-II_files/image101.png" o:title=""/>
    19731946</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=319
    1974 src="RMCProfile-II_files/image018.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
     1947src="RMCProfile-II_files/image079.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
    19751948style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19761949
     
    19831956
    19841957<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
    1985 is to set the “Hard” minimum atom-atom separation and the allowed search rage
    1986 for each of 6 pairs of atom types. Possible values for this table can be
    1987 obtained in GSAS-II by computing bond lengths. Select the </span><b
    1988 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1989 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1990 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
     1958is to set the “Hard” minimum atom-atom separation and the allowed search rage for
     1959each of 6 pairs of atom types. Possible values for this table can be obtained
     1960in GSAS-II by computing bond lengths. Select the </span><b style='mso-bidi-font-weight:
     1961normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1962minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1963minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
    19911964style='mso-fareast-font-family:"Times New Roman"'> tab and then select all
    19921965atoms by double clicking on the empty upper left box in the table.<o:p></o:p></span></p>
     
    19981971 <v:imagedata src="RMCProfile-II_files/image020.png" o:title=""/>
    19991972</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=155
    2000 src="RMCProfile-II_files/image022.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
     1973src="RMCProfile-II_files/image080.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
    20011974style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20021975
     
    20141987 <v:imagedata src="RMCProfile-II_files/image023.png" o:title=""/>
    20151988</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=262
    2016 src="RMCProfile-II_files/image024.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
     1989src="RMCProfile-II_files/image081.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
    20171990style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20181991
     
    20452018mso-bidi-theme-font:minor-latin'>SrTiO3/RMC</span></b><span style='mso-fareast-font-family:
    20462019"Times New Roman"'> data tab. For each one subtract 0.2A and enter the value as
    2047 </span><span class=GramE><b style='mso-bidi-font-weight:normal'><span
    2048 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2049 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2050 mso-bidi-theme-font:minor-latin'>Hard</span></b></span><b style='mso-bidi-font-weight:
    2051 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2052 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    2053 minor-latin;mso-bidi-theme-font:minor-latin'> min</span></b><span
     2020</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2021mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2022mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Hard min</span></b><span
    20542023style='mso-fareast-font-family:"Times New Roman"'> and </span><b
    20552024style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    20572026mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Search from</span></b><span
    20582027style='mso-fareast-font-family:"Times New Roman"'>. Then add 0.2A and enter
    2059 that in <span class=GramE>the <span class=SpellE><b style='mso-bidi-font-weight:
    2060 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2061 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>to</span></b></span></span>
    2062 row. When done the window should look like<o:p></o:p></span></p>
     2028that in the </span><b style='mso-bidi-font-weight:normal'><span
     2029style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2030mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     2031mso-bidi-theme-font:minor-latin'>to</span></b><span style='mso-fareast-font-family:
     2032"Times New Roman"'> row. When done the window should look like<o:p></o:p></span></p>
    20632033
    20642034<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    20682038 <v:imagedata src="RMCProfile-II_files/image025.png" o:title=""/>
    20692039</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=234
    2070 src="RMCProfile-II_files/image026.gif" v:shapes="Picture_x0020_62"><![endif]></span><span
     2040src="RMCProfile-II_files/image082.gif" v:shapes="Picture_x0020_62"><![endif]></span><span
    20712041style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20722042
     
    21012071style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21022072mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2103 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Neutron real
    2104 space data; G(R)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”
    2105 line; a <span class=SpellE>FileDialog</span> should appear. </span>Because you
    2106 used <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the
    2107 </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2073mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Neutron real space
     2074data; G(R)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”
     2075line; a FileDialog should appear. </span>Because you used <span
     2076style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
     2077style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21082078mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    21092079minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
     
    21192089In this case you will need to navigate to the download location manually.)<o:p></o:p></span></p>
    21202090
    2121 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The <span
    2122 class=SpellE>FileDialog</span> should show<o:p></o:p></span></p>
     2091<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
     2092FileDialog should show<o:p></o:p></span></p>
    21232093
    21242094<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    21282098 <v:imagedata src="RMCProfile-II_files/image105.png" o:title=""/>
    21292099</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=194
    2130 src="RMCProfile-II_files/image027.gif" v:shapes="Picture_x0020_63"><![endif]></span><span
     2100src="RMCProfile-II_files/image083.gif" v:shapes="Picture_x0020_63"><![endif]></span><span
    21312101style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21322102
     
    21462116 <v:imagedata src="RMCProfile-II_files/image107.png" o:title=""/>
    21472117</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=235
    2148 src="RMCProfile-II_files/image028.gif" v:shapes="Picture_x0020_64"><![endif]></span><span
     2118src="RMCProfile-II_files/image084.gif" v:shapes="Picture_x0020_64"><![endif]></span><span
    21492119style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21502120
     
    21532123style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21542124mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2155 mso-bidi-theme-font:minor-latin'>Neutron reciprocal space data: <span
    2156 class=GramE>F(</span>Q)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”;
    2157 the <span class=SpellE>FileDialog</span> will show<o:p></o:p></span></p>
     2125mso-bidi-theme-font:minor-latin'>Neutron reciprocal space data: F(Q)</span></b><span
     2126style='mso-fareast-font-family:"Times New Roman"'>”; the FileDialog will show<o:p></o:p></span></p>
    21582127
    21592128<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    21632132 <v:imagedata src="RMCProfile-II_files/image109.png" o:title=""/>
    21642133</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=194
    2165 src="RMCProfile-II_files/image030.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
     2134src="RMCProfile-II_files/image085.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
    21662135style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21672136
     
    21702139mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    21712140mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>srtio3_wk_5k_rmc.fq</span></b><span
    2172 style='mso-fareast-font-family:"Times New Roman"'>; again it will be copied to
    2173 your working directory. The window will be redrawn<o:p></o:p></span></p>
     2141style='mso-fareast-font-family:"Times New Roman"'>; again it will be copied to your
     2142working directory. The window will be redrawn<o:p></o:p></span></p>
    21742143
    21752144<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    21792148 <v:imagedata src="RMCProfile-II_files/image111.png" o:title=""/>
    21802149</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=234
    2181 src="RMCProfile-II_files/image031.gif" v:shapes="Picture_x0020_70"><![endif]></span><span
     2150src="RMCProfile-II_files/image087.gif" v:shapes="Picture_x0020_70"><![endif]></span><span
    21822151style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21832152
     
    21912160 <v:imagedata src="RMCProfile-II_files/image113.png" o:title=""/>
    21922161</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=175
    2193 src="RMCProfile-II_files/image032.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
     2162src="RMCProfile-II_files/image089.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
    21942163style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21952164
     
    21982167
    21992168<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
    2200 are now ready to setup the RMCProfile input files<span class=GramE>..</span> Do
    2201 </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2169are now ready to setup the RMCProfile input files.. Do </span><b
     2170style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22022171mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    22032172mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Setup
     
    22072176<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    22082177mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_68" o:spid="_x0000_i1053"
    2209  type="#_x0000_t75" style='width:213.75pt;height:80.25pt;visibility:visible;
     2178 type="#_x0000_t75" style='width:213.75pt;height:79.5pt;visibility:visible;
    22102179 mso-wrap-style:square'>
    22112180 <v:imagedata src="RMCProfile-II_files/image115.png" o:title=""/>
    2212 </v:shape><![endif]--><![if !vml]><img border=0 width=285 height=107
    2213 src="RMCProfile-II_files/image033.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
    2214 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    2215 
    2216 <p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>and</span></span><span
    2217 style='mso-fareast-font-family:"Times New Roman"'> your local directory should
    2218 now have ~8 files<o:p></o:p></span></p>
     2181</v:shape><![endif]--><![if !vml]><img border=0 width=285 height=106
     2182src="RMCProfile-II_files/image091.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
     2183style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     2184
     2185<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>and
     2186your local directory should now have ~8 files<o:p></o:p></span></p>
    22192187
    22202188<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    22242192 <v:imagedata src="RMCProfile-II_files/image117.png" o:title=""/>
    22252193</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=219
    2226 src="RMCProfile-II_files/image034.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
     2194src="RMCProfile-II_files/image095.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
    22272195style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22282196
     
    22812249program will start in a new console window – processing will initially be fast
    22822250for this case and then slow down as the modelling proceeds. It reports Time
    2283 used and <span class=GramE>Last</span> saved. Once the latter is nonzero you
    2284 can view intermediate results to see its progress. It also shows the chi^2 for
    2285 each of the contributing data sets; these start in the 5-300 range and will
    2286 quickly drop in the initial stages of the run. Note that you can exit GSAS-II
    2287 and RMCProfile will continue running. After RMCProfile finishes note that the
    2288 project directory now has ~30 files many of which are just temporary ones
    2289 created by RMCProfile. We will be looking at just the *.csv files and the
    2290 SrTiO3.rmcf6 file; the latter contains the last atom configuration acceptable
    2291 by RMCProfile thus representing a best disordered model.<o:p></o:p></span></p>
     2251used and Last saved. Once the latter is nonzero you can view intermediate
     2252results to see its progress. It also shows the chi^2 for each of the
     2253contributing data sets; these start in the 5-300 range and will quickly drop in
     2254the initial stages of the run. Note that you can exit GSAS-II and RMCProfile
     2255will continue running. After RMCProfile finishes note that the project
     2256directory now has ~30 files many of which are just temporary ones created by
     2257RMCProfile. We will be looking at just the *.csv files and the SrTiO3.rmcf6
     2258file; the latter contains the last atom configuration acceptable by RMCProfile
     2259thus representing a best disordered model.<o:p></o:p></span></p>
    22922260
    22932261<h3><span style='mso-fareast-font-family:"Times New Roman"'>A note about
     
    23052273i.e. weight too large) then moves will tend to satisfy the others and there
    23062274will be little sensitivity to that data set. In this case my chosen weights
    2307 have yielded 1.003 for the Bragg, 2.980 for the G(R) “<span class=SpellE>Expt</span>
    2308 1” and 1.899 for the F(Q) “<span class=SpellE>Expt</span> 2” data sets; this is
    2309 essentially ideal. If they vary by more than an order of magnitude or are less
    2310 than unity, you should adjust the weights.<o:p></o:p></span></p>
     2275have yielded 1.003 for the Bragg, 2.980 for the G(R) “Expt 1” and 1.899 for the
     2276F(Q) “Expt 2” data sets; this is essentially ideal. If they vary by more than
     2277an order of magnitude or are less than unity, you should adjust the weights.<o:p></o:p></span></p>
    23112278
    23122279<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 7. Viewing
     
    23182285mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/View</span></b><span
    23192286style='mso-fareast-font-family:"Times New Roman"'> (you can do this any time
    2320 after a save has been done); a <span class=SpellE>FileDialog</span> showing
    2321 only *.csv files will appear<o:p></o:p></span></p>
     2287after a save has been done); a FileDialog showing only *.csv files will appear<o:p></o:p></span></p>
    23222288
    23232289<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    23272293 <v:imagedata src="RMCProfile-II_files/image119.png" o:title=""/>
    23282294</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=166
    2329 src="RMCProfile-II_files/image035.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
     2295src="RMCProfile-II_files/image099.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
    23302296style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23312297
     
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    38883851">
    38893852 <v:shape id="Picture_x0020_2" o:spid="_x0000_s1027" type="#_x0000_t75"
     
    39323895 <w:anchorlock/>
    39333896</v:group><![endif]--><![if !vml]><img width=479 height=399
    3934 src="RMCProfile-II_files/image036.gif" v:shapes="Group_x0020_5 Picture_x0020_2 Picture_x0020_3"><![endif]><!--[if mso & !supportInlineShapes & supportFields]><v:shape
     3897src="RMCProfile-II_files/image102.gif" v:shapes="Group_x0020_5 Picture_x0020_2 Picture_x0020_3"><![endif]><!--[if mso & !supportInlineShapes & supportFields]><v:shape
    39353898 id="_x0000_i1050" type="#_x0000_t75" style='width:358.9pt;height:299.4pt'>
    39363899 <v:imagedata croptop="-65520f" cropbottom="65520f"/>
     
    39483911 <v:imagedata src="RMCProfile-II_files/image124.png" o:title=""/>
    39493912</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=430
    3950 src="RMCProfile-II_files/image037.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
     3913src="RMCProfile-II_files/image103.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
    39513914style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    39523915
     
    39543917G(R) partials plot shows the identity of each feature; because titanium has a
    39553918negative neutron scattering length the first sharp peak (1.93Å) is negative and
    3956 arises from <span class=SpellE>Ti</span>-O. The next one (2.74Å) is an exact
    3957 overlap of O-O and <span class=SpellE>Sr</span>-O distances. One can easily see
    3958 other peaks involving <span class=SpellE>Ti</span> as well as identify which
    3959 atom pairs contribute to every feature of the PDF. <span style='mso-no-proof:
    3960 yes'>Comparing the Bragg plot with the PWDR plot shows that the RMCProfile fit
    3961 is very similar to the Rietveld fit<o:p></o:p></span></span></p>
     3919arises from Ti-O. The next one (2.74Å) is an exact overlap of O-O and Sr-O
     3920distances. One can easily see other peaks involving Ti as well as identify
     3921which atom pairs contribute to every feature of the PDF. <span
     3922style='mso-no-proof:yes'>Comparing the Bragg plot with the PWDR plot shows that
     3923the RMCProfile fit is very similar to the Rietveld fit<o:p></o:p></span></span></p>
    39623924
    39633925<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    39673929 <v:imagedata src="RMCProfile-II_files/image126.png" o:title=""/>
    39683930</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=453
    3969 src="RMCProfile-II_files/image038.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
     3931src="RMCProfile-II_files/image104.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
    39703932style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    39713933
     
    39753937
    39763938<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>However
    3977 if you look at the <span class=GramE>S(</span>Q) and G(R) plots<o:p></o:p></span></p>
     3939if you look at the S(Q) and G(R) plots<o:p></o:p></span></p>
    39783940
    39793941<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    39833945 <v:imagedata src="RMCProfile-II_files/image128.png" o:title=""/>
    39843946</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=452
    3985 src="RMCProfile-II_files/image039.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
     3947src="RMCProfile-II_files/image106.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
    39863948style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    39873949
     
    39893951are clearly two problems. Both plots have an increasing mismatch for higher R
    39903952and Q; one is the reverse of the other. Secondly, there is a scaling issue
    3991 especially evident in the <span class=GramE>S(</span>Q) plot where the data is
    3992 less than the RMC calculated result. Both of these issues arise from faults in
    3993 the data processing. The scaling can be corrected in RMCProfile but the peak
    3994 offset must be fixed first.<o:p></o:p></span></p>
     3953especially evident in the S(Q) plot where the data is less than the RMC
     3954calculated result. Both of these issues arise from faults in the data
     3955processing. The scaling can be corrected in RMCProfile but the peak offset must
     3956be fixed first.<o:p></o:p></span></p>
    39953957
    39963958<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 8. Fixing peak
     
    39993961<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    40003962peak offset in this case arises from different diffractometer constants
    4001 (especially <span class=SpellE>difC</span>) used for the Rietveld refinement
    4002 and the processing for <span class=GramE>F(</span>Q) and G(R). To fix this, one
    4003 must adjust <span class=SpellE>difC</span> and repeat the Rietveld refinement.
     3963(especially difC) used for the Rietveld refinement and the processing for F(Q)
     3964and G(R). To fix this, one must adjust difC and repeat the Rietveld refinement.
    40043965This shifts the lattice parameters and ultimately the size of the big box
    40053966model. To begin select </span><b style='mso-bidi-font-weight:normal'><span
     
    40163977 <v:imagedata src="RMCProfile-II_files/image040.png" o:title=""/>
    40173978</v:shape><![endif]--><![if !vml]><img border=0 width=383 height=393
    4018 src="RMCProfile-II_files/image041.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
     3979src="RMCProfile-II_files/image108.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
    40193980style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    40203981
     
    40363997 <v:imagedata src="RMCProfile-II_files/image042.png" o:title=""/>
    40373998</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=452
    4038 src="RMCProfile-II_files/image043.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
     3999src="RMCProfile-II_files/image110.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
    40394000style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    40404001
    40414002<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You
    4042 want to shift the <span class=SpellE>difC</span> value by the ratio of the RMC/<span
    4043 class=SpellE>Expt</span> (blue curve/red curve) peak positions. You can read
    4044 these from the plot status bar as you position the cursor on the plot. Enter </span><b
    4045 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4046 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4047 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6663.06*15.281/15.346</span></b><span
    4048 style='mso-fareast-font-family:"Times New Roman"'> in the <span class=SpellE>difC</span>
    4049 data field, GSAS-II will do the math and show the result<o:p></o:p></span></p>
     4003want to shift the difC value by the ratio of the RMC/Expt (blue curve/red
     4004curve) peak positions. You can read these from the plot status bar as you
     4005position the cursor on the plot. Enter </span><b style='mso-bidi-font-weight:
     4006normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4007minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     4008minor-latin;mso-bidi-theme-font:minor-latin'>6663.06*15.281/15.346</span></b><span
     4009style='mso-fareast-font-family:"Times New Roman"'> in the difC data field,
     4010GSAS-II will do the math and show the result<o:p></o:p></span></p>
    40504011
    40514012<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    40554016 <v:imagedata src="RMCProfile-II_files/image044.png" o:title=""/>
    40564017</v:shape><![endif]--><![if !vml]><img border=0 width=392 height=175
    4057 src="RMCProfile-II_files/image045.gif" v:shapes="Picture_x0020_81"><![endif]></span><span
     4018src="RMCProfile-II_files/image112.gif" v:shapes="Picture_x0020_81"><![endif]></span><span
    40584019style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    40594020
     
    40914052 <v:imagedata src="RMCProfile-II_files/image046.png" o:title=""/>
    40924053</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=365
    4093 src="RMCProfile-II_files/image047.gif" v:shapes="Picture_x0020_82"><![endif]></span><o:p></o:p></span></p>
     4054src="RMCProfile-II_files/image114.gif" v:shapes="Picture_x0020_82"><![endif]></span><o:p></o:p></span></p>
    40944055
    40954056<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Pick
     
    41354096 <v:imagedata src="RMCProfile-II_files/image048.png" o:title=""/>
    41364097</v:shape><![endif]--><![if !vml]><img border=0 width=399 height=114
    4137 src="RMCProfile-II_files/image049.gif" v:shapes="Picture_x0020_83"><![endif]></span><o:p></o:p></span></p>
     4098src="RMCProfile-II_files/image116.gif" v:shapes="Picture_x0020_83"><![endif]></span><o:p></o:p></span></p>
    41384099
    41394100<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Then
     
    41454106mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    41464107mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b><span
    4147 style='mso-fareast-font-family:"Times New Roman"'> to the nag note) to run
    4148 RMCProfile. As it runs it will report on its console the scale factors for each
    4149 <span class=SpellE>Expt</span> data set: ~1.14 for G(R) “<span class=SpellE>Expt</span>
    4150 1” and ~1.21 for <span class=GramE>F(</span>Q) “<span class=SpellE>Expt</span>
    4151 2”. When completed, the chi^2 values for G(R) (0.6513 vs 2.980) and <span
    4152 class=GramE>F(</span>Q) (0.1258 vs 1.899) are much improved while the Bragg fit
    4153 is essentially unchanged (0.9684 vs 1.003). To see the result do </span><b
    4154 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4155 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4156 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/View</span></b><span
     4108style='mso-fareast-font-family:"Times New Roman"'> to the nag note) to run RMCProfile.
     4109As it runs it will report on its console the scale factors for each Expt data
     4110set: ~1.14 for G(R) “Expt 1” and ~1.21 for F(Q) “Expt 2”. When completed, the
     4111chi^2 values for G(R) (0.6513 vs 2.980) and F(Q) (0.1258 vs 1.899) are much
     4112improved while the Bragg fit is essentially unchanged (0.9684 vs 1.003). To see
     4113the result do </span><b style='mso-bidi-font-weight:normal'><span
     4114style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     4115mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     4116mso-bidi-theme-font:minor-latin'>Operations/View</span></b><span
    41574117style='mso-fareast-font-family:"Times New Roman"'>; the peaks in the </span><b
    41584118style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    41614121SrTiO3</span></b><span style='mso-fareast-font-family:"Times New Roman"'> plot
    41624122now line up and the scaling issue appears to be resolved although there is an
    4163 offset between the RMC and <span class=SpellE>Expt</span> curves at low R.<o:p></o:p></span></p>
     4123offset between the RMC and Expt curves at low R.<o:p></o:p></span></p>
    41644124
    41654125<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    41694129 <v:imagedata src="RMCProfile-II_files/image050.png" o:title=""/>
    41704130</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=449
    4171 src="RMCProfile-II_files/image051.gif" v:shapes="Picture_x0020_84"><![endif]></span><span
     4131src="RMCProfile-II_files/image118.gif" v:shapes="Picture_x0020_84"><![endif]></span><span
    41724132style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    41734133
     
    41824142mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    41834143mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.02 </span></b><span
    4184 style='mso-fareast-font-family:"Times New Roman"'>and the </span><span
    4185 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    4186 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    4187 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F(</span></b></span><b
    4188 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4189 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4190 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Q)</span></b><span
     4144style='mso-fareast-font-family:"Times New Roman"'>and the </span><b
     4145style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4146mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4147mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F(Q)</span></b><span
    41914148style='mso-fareast-font-family:"Times New Roman"'> one to </span><b
    41924149style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    42034160minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Execute</span></b><span
    42044161style='mso-fareast-font-family:"Times New Roman"'> again for another 10min. My
    4205 result gave Bragg chi^2 = 0.9619, G(R) chi^2 =1.769 and <span class=GramE>F(</span>Q)
    4206 chi^2 = 2.613 which are better balanced.<o:p></o:p></span></p>
     4162result gave Bragg chi^2 = 0.9619, G(R) chi^2 =1.769 and F(Q) chi^2 = 2.613
     4163which are better balanced.<o:p></o:p></span></p>
    42074164
    42084165<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
     
    42174174minor-latin;mso-bidi-theme-font:minor-latin'>Import/Phase/from RMCProfile
    42184175.rmc6f file</span></b><span style='mso-fareast-font-family:"Times New Roman"'>;
    4219 a <span class=SpellE>FileDialog</span> box with one entry will show the
    4220 required file, </span><b style='mso-bidi-font-weight:normal'><span
    4221 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    4222 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    4223 mso-bidi-theme-font:minor-latin'>SrTiO3.rmc6f</span></b><span style='mso-fareast-font-family:
    4224 "Times New Roman"'>. You will first see a </span><span class=GramE><b
    4225 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4226 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4227 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    4228 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4229 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4230 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> this the
     4176a FileDialog box with one entry will show the required file, </span><b
     4177style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4178mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4179mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SrTiO3.rmc6f</span></b><span
     4180style='mso-fareast-font-family:"Times New Roman"'>. You will first see a </span><b
     4181style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4182mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4183mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is this the
    42314184file you want</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    42324185popup window; select </span><b style='mso-bidi-font-weight:normal'><span
     
    42504203style='mso-fareast-font-family:"Times New Roman"'> because you don’t want this
    42514204phase to be in any subsequent Rietveld refinement. Looking at the General tab
    4252 for this phase we see it is 6x<span class=GramE>,6x,4x</span> in all three axes
    4253 relative to the original and has no symmetry (space group P 1).<o:p></o:p></span></p>
     4205for this phase we see it is 6x,6x,4x in all three axes relative to the original
     4206and has no symmetry (space group P 1).<o:p></o:p></span></p>
    42544207
    42554208<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    42564209mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_85" o:spid="_x0000_i1040"
    4257  type="#_x0000_t75" style='width:359.25pt;height:178.5pt;visibility:visible;
     4210 type="#_x0000_t75" style='width:359.25pt;height:179.25pt;visibility:visible;
    42584211 mso-wrap-style:square'>
    42594212 <v:imagedata src="RMCProfile-II_files/image138.png" o:title=""/>
    4260 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=238
    4261 src="RMCProfile-II_files/image052.gif" v:shapes="Picture_x0020_85"><![endif]></span><span
     4213</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=239
     4214src="RMCProfile-II_files/image120.gif" v:shapes="Picture_x0020_85"><![endif]></span><span
    42624215style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    42634216
     
    42764229 <v:imagedata src="RMCProfile-II_files/image140.png" o:title=""/>
    42774230</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=452
    4278 src="RMCProfile-II_files/image053.gif" v:shapes="Picture_x0020_86"><![endif]></span><span
     4231src="RMCProfile-II_files/image123.gif" v:shapes="Picture_x0020_86"><![endif]></span><span
    42794232style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    42804233
     
    43034256 <v:imagedata src="RMCProfile-II_files/image142.png" o:title=""/>
    43044257</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=237
    4305 src="RMCProfile-II_files/image054.gif" v:shapes="Picture_x0020_87"><![endif]></span><span
     4258src="RMCProfile-II_files/image125.gif" v:shapes="Picture_x0020_87"><![endif]></span><span
    43064259style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43074260
     
    43154268 <v:imagedata src="RMCProfile-II_files/image144.png" o:title=""/>
    43164269</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=237
    4317 src="RMCProfile-II_files/image055.gif" v:shapes="Picture_x0020_88"><![endif]></span><span
     4270src="RMCProfile-II_files/image127.gif" v:shapes="Picture_x0020_88"><![endif]></span><span
    43184271style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43194272
     
    43294282mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    43304283mso-bidi-theme-font:minor-latin'>target atom type</span></b><span
    4331 style='mso-fareast-font-family:"Times New Roman"'>”). Select </span><span
    4332 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    4333 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    4334 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b></span><span
     4284style='mso-fareast-font-family:"Times New Roman"'>”). Select </span><b
     4285style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4286mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4287mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ti</span></b><span
    43354288style='mso-fareast-font-family:"Times New Roman"'> for the former and </span><b
    43364289style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    43504303 <v:imagedata src="RMCProfile-II_files/image072.png" o:title=""/>
    43514304</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=234
    4352 src="RMCProfile-II_files/image056.gif" v:shapes="Picture_x0020_38"><![endif]></span><span
     4305src="RMCProfile-II_files/image129.gif" v:shapes="Picture_x0020_38"><![endif]></span><span
    43534306style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43544307
     
    43724325wasn’t either 4 (tetrahedron) or 6 (octahedron). In this case it takes a while;
    43734326be patient. The progress bar will show how it is doing; it shows for all atoms
    4374 and will quickly finish after ~1150 atoms (the end of the <span class=SpellE>Ti</span>
    4375 atoms). The General tab reappears already scrolled to the bottom<o:p></o:p></span></p>
     4327and will quickly finish after ~1150 atoms (the end of the Ti atoms). The
     4328General tab reappears already scrolled to the bottom<o:p></o:p></span></p>
    43764329
    43774330<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    43814334 <v:imagedata src="RMCProfile-II_files/image147.png" o:title=""/>
    43824335</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=235
    4383 src="RMCProfile-II_files/image057.gif" v:shapes="Picture_x0020_89"><![endif]></span><span
     4336src="RMCProfile-II_files/image130.gif" v:shapes="Picture_x0020_89"><![endif]></span><span
    43844337style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    43854338
     
    44034356 <v:imagedata src="RMCProfile-II_files/image150.png" o:title=""/>
    44044357</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=400
    4405 src="RMCProfile-II_files/image058.gif" v:shapes="Picture_x0020_90"><![endif]></span><span
     4358src="RMCProfile-II_files/image131.gif" v:shapes="Picture_x0020_90"><![endif]></span><span
    44064359style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44074360
    44084361<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    4409 gives the distribution of <span class=SpellE>Ti</span>-O bond lengths for all
    4410 the octahedra found across the big box model. It is rough because of the small
    4411 size of the model (the hole at 1.96 is just a statistical accident). The
    4412 console will have listed the average value with the standard uncertainty in
    4413 parentheses. <o:p></o:p></span></p>
     4362gives the distribution of Ti-O bond lengths for all the octahedra found across
     4363the big box model. It is rough because of the small size of the model (the hole
     4364at 1.96 is just a statistical accident). The console will have listed the
     4365average value with the standard uncertainty in parentheses. <o:p></o:p></span></p>
    44144366
    44154367<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    44194371 <v:imagedata src="RMCProfile-II_files/image152.png" o:title=""/>
    44204372</v:shape><![endif]--><![if !vml]><img border=0 width=384 height=103
    4421 src="RMCProfile-II_files/image059.gif" v:shapes="Picture_x0020_91"><![endif]></span><span
     4373src="RMCProfile-II_files/image132.gif" v:shapes="Picture_x0020_91"><![endif]></span><span
    44224374style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44234375
     
    44314383<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    44324384mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_92" o:spid="_x0000_i1032"
    4433  type="#_x0000_t75" style='width:468pt;height:391.5pt;visibility:visible;
     4385 type="#_x0000_t75" style='width:468.75pt;height:391.5pt;visibility:visible;
    44344386 mso-wrap-style:square'>
    44354387 <v:imagedata src="RMCProfile-II_files/image154.png" o:title=""/>
    4436 </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    4437 src="RMCProfile-II_files/image060.gif" v:shapes="Picture_x0020_92"><![endif]></span><span
     4388</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=522
     4389src="RMCProfile-II_files/image133.gif" v:shapes="Picture_x0020_92"><![endif]></span><span
    44384390style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44394391
     
    44414393"Times New Roman"'>This gives the distribution of axial tilts of the TiO<sub>6</sub>
    44424394octahedra from the reference octahedron (aligned along the Cartesian axes).
    4443 There is a wide distribution with a roughly average tilt &gt;45 <span
    4444 class=SpellE>deg</span> (the average tilt is also shown on the console); in the
    4445 average perovskite structure this tilt is exactly 45 <span class=SpellE>deg</span>
    4446 so there is a subtle twist of the octahedra of ~2.5 <span class=SpellE>deg</span>
    4447 from the average. Next select </span><b style='mso-bidi-font-weight:normal'><span
     4395There is a wide distribution with a roughly average tilt &gt;45 deg (the
     4396average tilt is also shown on the console); in the average perovskite structure
     4397this tilt is exactly 45 deg so there is a subtle twist of the octahedra of ~2.5
     4398deg from the average. Next select </span><b style='mso-bidi-font-weight:normal'><span
    44484399style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    44494400mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     
    44654416 <v:imagedata src="RMCProfile-II_files/image156.png" o:title=""/>
    44664417</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=404
    4467 src="RMCProfile-II_files/image061.gif" v:shapes="Picture_x0020_93"><![endif]></span><span
     4418src="RMCProfile-II_files/image134.gif" v:shapes="Picture_x0020_93"><![endif]></span><span
    44684419style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44694420
    44704421<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>I
    4471 have made this plot by dragging the respective plot tabs to one of the right
    4472 (or left) edges to create a 3 pane plot. These show the displacement of the O
    4473 atoms from the ideal octahedral vertices along each Cartesian axis. Here they
    4474 are arranged about the zeros fairly tightly. If there were structural
    4475 distortions to the octahedra (e.g. <span class=SpellE>Jahn</span>-Teller
    4476 distortions) these could show in these plots. Finally select the </span><b
    4477 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4478 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4479 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Oct tilts</span></b><span
    4480 style='mso-fareast-font-family:"Times New Roman"'> tab; a 3D plot will be shown<o:p></o:p></span></p>
     4422have made this plot by dragging the respective plot tabs to one of the right (or
     4423left) edges to create a 3 pane plot. These show the displacement of the O atoms
     4424from the ideal octahedral vertices along each Cartesian axis. Here they are
     4425arranged about the zeros fairly tightly. If there were structural distortions
     4426to the octahedra (e.g. Jahn-Teller distortions) these could show in these
     4427plots. Finally select the </span><b style='mso-bidi-font-weight:normal'><span
     4428style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     4429mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     4430mso-bidi-theme-font:minor-latin'>Oct tilts</span></b><span style='mso-fareast-font-family:
     4431"Times New Roman"'> tab; a 3D plot will be shown<o:p></o:p></span></p>
    44814432
    44824433<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
     
    44864437 <v:imagedata src="RMCProfile-II_files/image062.png" o:title=""/>
    44874438</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=390
    4488 src="RMCProfile-II_files/image063.gif" v:shapes="Picture_x0020_55"><![endif]></span><span
     4439src="RMCProfile-II_files/image135.gif" v:shapes="Picture_x0020_55"><![endif]></span><span
    44894440style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    44904441
     
    45194470 <v:imagedata src="RMCProfile-II_files/image160.png" o:title=""/>
    45204471</v:shape><![endif]--><![if !vml]><img border=0 width=289 height=330
    4521 src="RMCProfile-II_files/image064.gif" v:shapes="Picture_x0020_95"><![endif]></span><span
     4472src="RMCProfile-II_files/image136.gif" v:shapes="Picture_x0020_95"><![endif]></span><span
    45224473style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    45234474
    45244475<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    4525 is the general tool inside GSAS-II for all sorts of structure transformations.
    4526 Here we will use it to push all the big box atoms back into the average
    4527 structure unit cell. Recalling that the big box model is 6x6x4 the original
    4528 unit cell, we simply want to reverse the process. Enter </span><b
    4529 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4530 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4531 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1/6, 1/6, 1/4</span></b><span
     4476is the general tool inside GSAS-II for all sorts of structure transformations. Here
     4477we will use it to push all the big box atoms back into the average structure
     4478unit cell. Recalling that the big box model is 6x6x4 the original unit cell, we
     4479simply want to reverse the process. Enter </span><b style='mso-bidi-font-weight:
     4480normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4481minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     4482minor-latin;mso-bidi-theme-font:minor-latin'>1/6, 1/6, 1/4</span></b><span
    45324483style='mso-fareast-font-family:"Times New Roman"'> into the diagonal elements
    45334484of the M matrix. The GUI will convert them to the decimal equivalent (0.1666
     
    45454496 <v:imagedata src="RMCProfile-II_files/image162.png" o:title=""/>
    45464497</v:shape><![endif]--><![if !vml]><img border=0 width=288 height=329
    4547 src="RMCProfile-II_files/image065.gif" v:shapes="Picture_x0020_96"><![endif]></span><span
     4498src="RMCProfile-II_files/image137.gif" v:shapes="Picture_x0020_96"><![endif]></span><span
    45484499style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    45494500
     
    45534504mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b><span
    45544505style='mso-fareast-font-family:"Times New Roman"'> to do the transformation. A
    4555 new phase, “SF6_1 <span class=SpellE>abc</span>” will be formed as triclinic
    4556 with cell axes that match the original tetragonal ones. Select </span><b
    4557 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4558 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4559 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
     4506new phase, “SF6_1 abc” will be formed as triclinic with cell axes that match
     4507the original tetragonal ones. Select </span><b style='mso-bidi-font-weight:
     4508normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4509minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     4510minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
    45604511style='mso-fareast-font-family:"Times New Roman"'>; a van der Waals model will
    45614512appear.<o:p></o:p></span></p>
     
    45634514<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    45644515mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_97" o:spid="_x0000_i1027"
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     4516 type="#_x0000_t75" style='width:468.75pt;height:391.5pt;visibility:visible;
    45664517 mso-wrap-style:square'>
    45674518 <v:imagedata src="RMCProfile-II_files/image164.png" o:title=""/>
    4568 </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    4569 src="RMCProfile-II_files/image066.gif" v:shapes="Picture_x0020_97"><![endif]></span><span
     4519</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=522
     4520src="RMCProfile-II_files/image139.gif" v:shapes="Picture_x0020_97"><![endif]></span><span
    45704521style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    45714522
     
    45874538<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    45884539mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_100" o:spid="_x0000_i1026"
    4589  type="#_x0000_t75" style='width:468pt;height:391.5pt;visibility:visible;
     4540 type="#_x0000_t75" style='width:468.75pt;height:391.5pt;visibility:visible;
    45904541 mso-wrap-style:square'>
    45914542 <v:imagedata src="RMCProfile-II_files/image166.png" o:title=""/>
    4592 </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=522
    4593 src="RMCProfile-II_files/image067.gif" v:shapes="Picture_x0020_100"><![endif]></span><span
     4543</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=522
     4544src="RMCProfile-II_files/image141.gif" v:shapes="Picture_x0020_100"><![endif]></span><span
    45944545style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    45954546
     
    46044555 <v:imagedata src="RMCProfile-II_files/image168.png" o:title=""/>
    46054556</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=401
    4606 src="RMCProfile-II_files/image068.gif" v:shapes="Picture_x0020_101"><![endif]></span><span
     4557src="RMCProfile-II_files/image143.gif" v:shapes="Picture_x0020_101"><![endif]></span><span
    46074558style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    46084559
     
    46134564<h2><span style='mso-fareast-font-family:"Times New Roman"'>Final note<o:p></o:p></span></h2>
    46144565
    4615 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The problem
    4616 with the value of the <span class=SpellE>difC</span> diffractometer constant
    4617 means that there is an unknown small bias in the scale of G(R) and thus all
    4618 interatomic distances. This is only resolved by careful calibration of the
    4619 diffractometer via known standards using the profile functions known to both
    4620 RMCProfile and GSAS-II and the universal use of those parameters for all data
    4621 reduction steps for both the powder pattern and the <span class=GramE>F(</span>Q)
    4622 and G(R) data sets.<o:p></o:p></span></p>
     4566<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
     4567problem with the value of the difC diffractometer constant means that there is
     4568an unknown small bias in the scale of G(R) and thus all interatomic distances.
     4569This is only resolved by careful calibration of the diffractometer via known
     4570standards using the profile functions known to both RMCProfile and GSAS-II and
     4571the universal use of those parameters for all data reduction steps for both the
     4572powder pattern and the F(Q) and G(R) data sets.<o:p></o:p></span></p>
    46234573
    46244574<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
  • Tutorials/RMCProfile-II/RMCProfile-II_files/filelist.xml

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