Ignore:
Timestamp:
Mar 11, 2020 7:26:47 AM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/RMCProfile-III
Files:
53 added
51 deleted
2 edited

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  • Tutorials/RMCProfile-III/RMCProfile-III.htm

    r4354 r4359  
    2323  <o:Author>vondreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>9</o:Revision>
    26   <o:TotalTime>4307</o:TotalTime>
     25  <o:Revision>10</o:Revision>
     26  <o:TotalTime>4474</o:TotalTime>
    2727  <o:Created>2020-03-06T15:23:00Z</o:Created>
    28   <o:LastSaved>2020-03-10T09:38:00Z</o:LastSaved>
     28  <o:LastSaved>2020-03-11T12:25:00Z</o:LastSaved>
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    … …  
    12241223<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>In
    12251224this tutorial, we will show how to use GSAS-II in conjunction with RMCProfile
    1226 (“RMCProfile: Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker,
    1227 D.A. Keen, M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond.
    1228 Matter, <b style='mso-bidi-font-weight:normal'>19</b>, 335218. <span
    1229 class=SpellE>doi</span>: <a
    1230 href="https://doi.org/10.1088/0953-8984/19/33/335218">https://doi.org/10.1088/0953-8984/19/33/335218</a>)
     1225(“RMCProfile: Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker, D.A.
     1226Keen, M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond. Matter, <b
     1227style='mso-bidi-font-weight:normal'>19</b>, 335218. <span class=SpellE>doi</span>:
     1228<a href="https://doi.org/10.1088/0953-8984/19/33/335218">https://doi.org/10.1088/0953-8984/19/33/335218</a>)
    12311229to do a combined fit with neutron and x-ray powder diffraction data and pair
    12321230distribution functions (PDF) created from them with a “big box” disordered
    … …  
    12621260may give bond lengths that are frequently too short for the atoms involved and
    12631261sometimes extreme apparent thermal motion for some of the atoms. These effects
    1264 arise because the average structure places these atoms too close to one another;
    1265 a more localized view would show coordinated atom displacements or
     1262arise because the average structure places these atoms too close to one
     1263another; a more localized view would show coordinated atom displacements or
    12661264reorientation of groups of atoms to avoid the close contacts. RMCProfile is
    1267 then used to characterize these local displacements by fitting to the
    1268 diffraction data and its Fourier transform as a PDF.<o:p></o:p></span></p>
     1265then used to characterize these local displacements by fitting to the diffraction
     1266data and its Fourier transform as a PDF.<o:p></o:p></span></p>
    12691267
    12701268<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    … …  
    12771275style='mso-spacerun:yes'>  </span>The average structure determined by Rietveld
    12781276refinement results in Ga-O and P-O bond lengths that are shorter than implied
    1279 by the corresponding peak positions in either an x-ray or neutron PDF. The X-ray
    1280 data used here was obtained at room temperature on beam line I15 at the Diamond
    1281 light source, and the neutron data on the POLARIS diffractometer at ISIS,
    1282 Rutherford-Appleton Laboratory, <span class=GramE>Harwell</span> Campus, UK.
    1283 The objective here is to use RMCProfile to model the structural distortions
     1277by the corresponding peak positions in either an x-ray or neutron PDF. The
     1278X-ray data used here was obtained at room temperature on beam line I15 at the
     1279Diamond light source, and the neutron data on the POLARIS diffractometer at
     1280ISIS, Rutherford-Appleton Laboratory, <span class=GramE>Harwell</span> Campus,
     1281UK. The objective here is to use RMCProfile to model the structural distortions
    12841282that yield the PDF derived bond lengths.<o:p></o:p></span></p>
    12851283
    … …  
    12951293<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1. </span>Use
    12961294the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1297 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1298 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
    1299 data file</span></b> menu item to read the data file into the current GSAS-II
    1300 project. This read option is set to read any of the powder data formats defined
    1301 for GSAS (angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other
    1302 submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
    1303 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1304 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1305 mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or the <span
    1306 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1307 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1308 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1295mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1296minor-latin'>Import/Powder Data/from GSAS powder data file</span></b> menu item
     1297to read the data file into the current GSAS-II project. This read option is set
     1298to read any of the powder data formats defined for GSAS (angles in <span
     1299class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items will read
     1300the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1301style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1302mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
     1303format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1304style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1305mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
    13091306format (angles in degrees) used by <span class=SpellE>topas</span>, etc.<span
    13101307style='mso-spacerun:yes'>  </span>In those cases, you would change the file
    13111308type to <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    13121309style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1313 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1314 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
    1315 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1316 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1317 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    1318 in degrees) to see them. Because you used <span style='mso-fareast-font-family:
    1319 Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
     1310mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
     1311format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1312style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1313mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1314format to see them. Because you used <span style='mso-fareast-font-family:Calibri;
     1315mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
    13201316normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    13211317minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    1322 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri'>Help/Download
    1323 tutorial</span></b><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    1324 minor-latin'> menu entry to open this page and downloaded the exercise files
    1325 (recommended), then the </span><b style='mso-bidi-font-weight:normal'><span
    1326 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1327 mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    1328 minor-latin;mso-bidi-font-family:Calibri'>RMCProfile-III/data/...</span></b><span
     1318mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
     1319style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     1320menu entry to open this page and downloaded the exercise files (recommended),
     1321then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1322"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     1323Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-III/data/...</span></b><span
    13291324style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    13301325entry will bring you to the location where the files have been downloaded. (It
    … …  
    13391334style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13401335mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    1341 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>All
    1342 files (*.*)</span></b><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    1343 minor-latin'> to find the desired file.<o:p></o:p></span></p>
     1336minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
     1337style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
     1338find the desired file.<o:p></o:p></span></p>
    13441339
    13451340<p class=MsoNormal><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    … …  
    13471342style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13481343mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    1349 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>105870-pe-GaPO4_ed.gsas</span></b><span
     1344minor-latin;mso-bidi-theme-font:minor-latin'>105870-pe-GaPO4_ed.gsas</span></b><span
    13501345style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> </span><span
    13511346style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1352 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1353 minor-latin'>data</span> file in the first dialog and press <b
    1354 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1355 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1356 Calibri;mso-bidi-theme-font:minor-latin'>Open</span></b>. There will be a dialog
    1357 box asking <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1347mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>data</span>
     1348file in the first dialog and press <b style='mso-bidi-font-weight:normal'><span
    13581349style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1359 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1360 minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1361 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1362 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1350mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.
     1351There will be a dialog box asking <span class=GramE><b style='mso-bidi-font-weight:
     1352normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1353minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
     1354style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1355mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    13631356minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
    13641357style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1365 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1366 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to proceed.
    1367 <span style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
     1358mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1359minor-latin'>Yes</span></b></span> button to proceed. <span style='mso-fareast-font-family:
     1360"Times New Roman"'><o:p></o:p></span></p>
    13681361
    13691362<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
    … …  
    13721365style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    13731366mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1374 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>GSAS <span
    1375 class=SpellE>iparm</span> file (*.<span class=SpellE>prm</span><span
    1376 class=GramE>,
    1377 </span>)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>.
    1378 Then one (</span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1379 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1380 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1381 mso-bidi-theme-font:minor-latin'>inst_i15_pdf_april14.prm</span></b><span
     1367mso-bidi-theme-font:minor-latin'>GSAS <span class=SpellE>iparm</span> file (*.<span
     1368class=SpellE>prm</span><span class=GramE>,
     1369</span>)</span></b><span
     1370style='mso-fareast-font-family:"Times New Roman"'>. Then one (</span><b
     1371style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1372mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1373mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>inst_i15_pdf_april14.prm</span></b><span
    13821374style='mso-fareast-font-family:"Times New Roman"'>) is shown. Select it; the
    13831375pattern will be read in and displayed <o:p></o:p></span></p>
    … …  
    14081400 <v:imagedata src="RMCProfile-III_files/image001.png" o:title=""/>
    14091401</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=323
    1410 src="RMCProfile-III_files/image017.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
     1402src="RMCProfile-III_files/image002.gif" v:shapes="Picture_x0020_45"><![endif]></span><span
    14111403style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14121404
    … …  
    14151407<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Since
    14161408we want to avoid the abrupt jump and (as it turns out) low angle contaminating
    1417 peaks, we want to set the lower limit to just below the first large visible
    1418 Bragg peak and the upper limit needs to be set to include just the range with
    1419 Bragg intensities (~0.4Å); go the </span><b style='mso-bidi-font-weight:normal'><span
     1409peaks, we want to set the lower limit to just below the first large visible Bragg
     1410peak and the upper limit needs to be set to include just the range with Bragg
     1411intensities (~0.4Å); go the </span><b style='mso-bidi-font-weight:normal'><span
    14201412style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14211413mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1422 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Limits</span></b><span
    1423 style='mso-fareast-font-family:"Times New Roman"'> entry in the GSAS-II data
    1424 tree.<o:p></o:p></span></p>
     1414mso-bidi-theme-font:minor-latin'>Limits</span></b><span style='mso-fareast-font-family:
     1415"Times New Roman"'> entry in the GSAS-II data tree.<o:p></o:p></span></p>
    14251416
    14261417<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    14301421 <v:imagedata src="RMCProfile-III_files/image003.png" o:title=""/>
    14311422</v:shape><![endif]--><![if !vml]><img border=0 width=386 height=155
    1432 src="RMCProfile-III_files/image019.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
     1423src="RMCProfile-III_files/image004.gif" v:shapes="Picture_x0020_46"><![endif]></span><span
    14331424style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14341425
    … …  
    14371428style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14381429mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1439 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>2 </span></b><span
    1440 style='mso-fareast-font-family:"Times New Roman"'>and the second to</span><b
    1441 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1442 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1443 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1444 minor-latin'> 25</span></b><span style='mso-fareast-font-family:"Times New Roman"'>;
    1445 the plot will change by moving the green and red dashed lines.<o:p></o:p></span></p>
     1430mso-bidi-theme-font:minor-latin'>2 </span></b><span style='mso-fareast-font-family:
     1431"Times New Roman"'>and the second to</span><b style='mso-bidi-font-weight:normal'><span
     1432style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1433mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1434mso-bidi-theme-font:minor-latin'> 25</span></b><span style='mso-fareast-font-family:
     1435"Times New Roman"'>; the plot will change by moving the green and red dashed
     1436lines.<o:p></o:p></span></p>
    14461437
    14471438<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    14511442 <v:imagedata src="RMCProfile-III_files/image005.png" o:title=""/>
    14521443</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=325
    1453 src="RMCProfile-III_files/image021.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
     1444src="RMCProfile-III_files/image006.gif" v:shapes="Picture_x0020_47"><![endif]></span><span
    14541445style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    14551446
    … …  
    14631454experiment file. </span>Use the <b style='mso-bidi-font-weight:normal'><span
    14641455style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1465 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1466 minor-latin'>Import/Phase/from GSAS .EXP file</span></b> menu item to read the
    1467 phase information for <span style='mso-fareast-font-family:"Times New Roman"'>GaPO<sub>4
    1468 </sub></span>into the current GSAS-II project. Other submenu items will read
    1469 phase information in other formats.<span style='mso-spacerun:yes'> 
    1470 </span>Because you used <span style='mso-fareast-font-family:Calibri;
    1471 mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
    1472 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1473 minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    1474 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri'>Help/Download
    1475 tutorial</span></b><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    1476 minor-latin'> menu entry to open this page and downloaded the exercise files
    1477 (recommended), then the </span><b style='mso-bidi-font-weight:normal'><span
    1478 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1479 mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    1480 minor-latin;mso-bidi-font-family:Calibri'>RMCProfile-III/data/...</span></b><span
     1456mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Phase/from
     1457GSAS .EXP file</span></b> menu item to read the phase information for <span
     1458style='mso-fareast-font-family:"Times New Roman"'>GaPO<sub>4 </sub></span>into
     1459the current GSAS-II project. Other submenu items will read phase information in
     1460other formats.<span style='mso-spacerun:yes'>  </span>Because you used <span
     1461style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>the </span><b
     1462style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1463mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
     1464minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
     1465style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     1466menu entry to open this page and downloaded the exercise files (recommended),
     1467then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1468"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     1469Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-III/data/...</span></b><span
    14811470style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    14821471entry will bring you to the location where the files have been downloaded. (It
    … …  
    14871476style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    14881477mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    1489 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>GAPO4_XRAY_BAK.EXP</span></b><span
     1478minor-latin;mso-bidi-theme-font:minor-latin'>GAPO4_XRAY_BAK.EXP</span></b><span
    14901479style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    14911480file (only one there) </span>There will be a dialog box asking <span
    14921481class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    14931482"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1494 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
    1495 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1496 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1497 Calibri;mso-bidi-theme-font:minor-latin'> this the file you want?</span></b>
    1498 Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    1499 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1500 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1483minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
     1484style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1485mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1486minor-latin'> this the file you want?</span></b> Press <span class=GramE><b
     1487style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1488mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15011489minor-latin'>Yes</span></b></span> button to proceed. You will get the
    15021490opportunity to change the phase name next (it is very long, I changed it to
    … …  
    15051493phase name not have any spaces); press <b style='mso-bidi-font-weight:normal'><span
    15061494style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1507 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1508 minor-latin'>OK</span></b> to continue. Next is the histogram selection window;
    1509 this connects the phase to the data so it can be used in subsequent
    1510 calculations.</p>
     1495mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
     1496to continue. Next is the histogram selection window; this connects the phase to
     1497the data so it can be used in subsequent calculations.</p>
    15111498
    15121499<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    15161503 <v:imagedata src="RMCProfile-III_files/image089.png" o:title=""/>
    15171504</v:shape><![endif]--><![if !vml]><img border=0 width=288 height=231
    1518 src="RMCProfile-III_files/image023.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
     1505src="RMCProfile-III_files/image007.gif" v:shapes="Picture_x0020_48"><![endif]></span><span
    15191506style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15201507
    15211508<p class=MsoNormal>Select the histogram (or press <b style='mso-bidi-font-weight:
    15221509normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1523 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1524 mso-bidi-theme-font:minor-latin'>Set All</span></b>) and press <b
    1525 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1526 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1527 Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b>. The General tab for the
    1528 phase is shown next</p>
     1510minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Set
     1511All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
     1512style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1513mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     1514The General tab for the phase is shown next</p>
    15291515
    15301516<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1531 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1070" type="#_x0000_t75"
    1532  style='width:359.25pt;height:192pt;visibility:visible;mso-wrap-style:square'>
     1517mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1070"
     1518 type="#_x0000_t75" style='width:359.25pt;height:192pt;visibility:visible;
     1519 mso-wrap-style:square'>
    15331520 <v:imagedata src="RMCProfile-III_files/image025.png" o:title=""/>
    15341521</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=256
    1535 src="RMCProfile-III_files/image027.gif" v:shapes="_x0000_i1070"><![endif]></span><span
     1522src="RMCProfile-III_files/image008.gif" v:shapes="Picture_x0020_5"><![endif]></span><span
    15361523style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15371524
    … …  
    15401527
    15411528<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>It
    1542 is usually wise particularly for trigonal/hexagonal structures, to check the
    1543 atom positions to be sure atoms are properly placed on special positions.
    1544 Select the </span><b style='mso-bidi-font-weight:normal'><span
    1545 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1546 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1547 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
     1529is usually wise particularly for trigonal/hexagonal structures, to check the atom
     1530positions to be sure atoms are properly placed on special positions. Select the
     1531</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1532mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1533mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
    15481534style='mso-fareast-font-family:"Times New Roman"'> tab<o:p></o:p></span></p>
    15491535
    … …  
    15531539 <v:imagedata src="RMCProfile-III_files/image092.png" o:title=""/>
    15541540</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=138
    1555 src="RMCProfile-III_files/image029.gif" v:shapes="_x0000_i1069"><![endif]></span><span
     1541src="RMCProfile-III_files/image009.gif" v:shapes="_x0000_i1069"><![endif]></span><span
    15561542style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15571543
    … …  
    15611547style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15621548mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1563 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1564 minor-latin'>1/3</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    1565 and the P atom is at z=</span><b style='mso-bidi-font-weight:normal'><span
    1566 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1567 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1568 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>5/6</span></b><span
     1549mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1/3</span></b><span
     1550style='mso-fareast-font-family:"Times New Roman"'> and the P atom is at z=</span><b
     1551style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1552mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1553mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>5/6</span></b><span
    15691554style='mso-fareast-font-family:"Times New Roman"'>. Enter the fractions into
    15701555the respective positions in the table; GSAS-II will do the math to the full
    … …  
    15771562 <v:imagedata src="RMCProfile-III_files/image094.png" o:title=""/>
    15781563</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=139
    1579 src="RMCProfile-III_files/image072.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
     1564src="RMCProfile-III_files/image010.gif" v:shapes="Picture_x0020_50"><![endif]></span><span
    15801565style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    15811566
    … …  
    15881573
    15891574<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Although
    1590 there is not much diffuse scattering, the default background will be
    1591 insufficient for reasonable fitting. Select the </span><b style='mso-bidi-font-weight:
    1592 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1593 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1594 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Background</span></b><span
    1595 style='mso-fareast-font-family:"Times New Roman"'> item from the GSAS-II data
    1596 tree<o:p></o:p></span></p>
     1575there is not much diffuse scattering, the default background will be insufficient
     1576for reasonable fitting. Select the </span><b style='mso-bidi-font-weight:normal'><span
     1577style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1578mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1579mso-bidi-theme-font:minor-latin'>Background</span></b><span style='mso-fareast-font-family:
     1580"Times New Roman"'> item from the GSAS-II data tree<o:p></o:p></span></p>
    15971581
    15981582<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    16021586 <v:imagedata src="RMCProfile-III_files/image011.png" o:title=""/>
    16031587</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=252
    1604 src="RMCProfile-III_files/image073.gif" v:shapes="Picture_x0020_6"><![endif]></span><span
     1588src="RMCProfile-III_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span><span
    16051589style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16061590
    … …  
    16091593style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16101594mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1611 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>chebyschev-1</span></b><span
    1612 style='mso-fareast-font-family:"Times New Roman"'>” is used for the background
    1613 function; RMCProfile only recognizes that form to compute the background for
    1614 the diffraction pattern. Select </span><b style='mso-bidi-font-weight:normal'><span
     1595mso-bidi-theme-font:minor-latin'>chebyschev-1</span></b><span style='mso-fareast-font-family:
     1596"Times New Roman"'>” is used for the background function; RMCProfile only
     1597recognizes that form to compute the background for the diffraction pattern.
     1598Select </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1599"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     1600"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b><span
     1601style='mso-fareast-font-family:"Times New Roman"'> for the number of terms.<o:p></o:p></span></p>
     1602
     1603<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 6. Rietveld
     1604refinement<o:p></o:p></span></h3>
     1605
     1606<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
     1607are now ready for the first Rietveld refinement; select </span><b
     1608style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1609mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1610mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b><span
     1611style='mso-fareast-font-family:"Times New Roman"'> from the main GSAS-II menu.
     1612Before it starts a file selection dialog will appear; select a file name (no
     1613extension). I chose “</span><b style='mso-bidi-font-weight:normal'><span
    16151614style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16161615mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1617 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>6</span></b><span
    1618 style='mso-fareast-font-family:"Times New Roman"'> for the number of terms.<o:p></o:p></span></p>
    1619 
    1620 <h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 6. Rietveld
    1621 refinement<o:p></o:p></span></h3>
    1622 
    1623 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>We
    1624 are now ready for the first Rietveld refinement; select </span><b
    1625 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1626 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1627 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1628 minor-latin'>Calculate/Refine</span></b><span style='mso-fareast-font-family:
    1629 "Times New Roman"'> from the main GSAS-II menu. Before it starts a file
    1630 selection dialog will appear; select a file name (no extension). I chose “</span><b
    1631 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1632 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1633 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1634 minor-latin'>GaPO4</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”;
    1635 do not use the phase name for this purpose because RMCProfile will use that as
    1636 the root for the many files it creates. Also, you should create a new directory
    1637 for this exercise while in this dialog box; it will be rapidly filled up with
    1638 RMCProfile files which can lead to considerable confusion if mixed in with
    1639 other files. For Windows, after navigating to a suitable location, a new
    1640 directory can be made by a right mouse click and selecting “</span><b
    1641 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1642 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1643 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1644 minor-latin'>New/Folder</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”
    1645 from the popup menu. It will appear with the name “New Folder”; change the name
    1646 and select it (it will be empty). Other operating systems will have similar
    1647 methods. Finally press </span><b style='mso-bidi-font-weight:normal'><span
     1616mso-bidi-theme-font:minor-latin'>GaPO4</span></b><span style='mso-fareast-font-family:
     1617"Times New Roman"'>”; do not use the phase name for this purpose because
     1618RMCProfile will use that as the root for the many files it creates. Also, you
     1619should create a new directory for this exercise while in this dialog box; it
     1620will be rapidly filled up with RMCProfile files which can lead to considerable
     1621confusion if mixed in with other files. For Windows, after navigating to a
     1622suitable location, a new directory can be made by a right mouse click and
     1623selecting “</span><b style='mso-bidi-font-weight:normal'><span
    16481624style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16491625mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1650 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>OK</span></b><span
     1626mso-bidi-theme-font:minor-latin'>New/Folder</span></b><span style='mso-fareast-font-family:
     1627"Times New Roman"'>” from the popup menu. It will appear with the name “New
     1628Folder”; change the name and select it (it will be empty). Other operating
     1629systems will have similar methods. Finally press </span><b style='mso-bidi-font-weight:
     1630normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1631minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1632minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b><span
    16511633style='mso-fareast-font-family:"Times New Roman"'> to save the GSAS-II project
    16521634(GaPO4.gpx) and start the refinement. It will quickly converge to give a
    … …  
    16591641 <v:imagedata src="RMCProfile-III_files/image097.png" o:title=""/>
    16601642</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
    1661 src="RMCProfile-III_files/image075.gif" v:shapes="Picture_x0020_9"><![endif]></span><span
     1643src="RMCProfile-III_files/image013.gif" v:shapes="Picture_x0020_9"><![endif]></span><span
    16621644style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    16631645
    … …  
    16681650the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    16691651"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1670 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1671 mso-bidi-theme-font:minor-latin'>General</span></b><span style='mso-fareast-font-family:
    1672 "Times New Roman"'> tab for the GaPO4-X phase and select </span><span
    1673 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1674 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1675 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1652"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
     1653style='mso-fareast-font-family:"Times New Roman"'> tab for the GaPO4-X phase
     1654and select </span><span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1655style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1656mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    16761657mso-bidi-theme-font:minor-latin'>Refine</span></b></span><b style='mso-bidi-font-weight:
    16771658normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16781659minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1679 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> unit
    1680 cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'>. Then
    1681 select the </span><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-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Data</span></b><span
     1660minor-latin;mso-bidi-theme-font:minor-latin'> unit cell</span></b><span
     1661style='mso-fareast-font-family:"Times New Roman"'>. Then select the </span><b
     1662style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1663mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1664mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Data</span></b><span
    16851665style='mso-fareast-font-family:"Times New Roman"'> tab and select </span><b
    16861666style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16871667mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1688 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1689 minor-latin'>size</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    1690 and </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1691 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1692 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1693 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span><span
     1668mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>size</span></b><span
     1669style='mso-fareast-font-family:"Times New Roman"'> and </span><span
     1670class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1671"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     1672"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>microstrain</span></b></span><span
    16941673style='mso-fareast-font-family:"Times New Roman"'> for refinement. (A word to
    16951674the wise; set the starting value for size to </span><b style='mso-bidi-font-weight:
    16961675normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    16971676minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1698 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>0.1</span></b><span
     1677minor-latin;mso-bidi-theme-font:minor-latin'>0.1</span></b><span
    16991678style='mso-fareast-font-family:"Times New Roman"'> </span><span class=SpellE><span
    17001679style='font-family:"Arial",sans-serif;mso-fareast-font-family:"Times New Roman"'>&#956;</span><span
    … …  
    17031682style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17041683mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1705 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1706 minor-latin'>Calculate/Refine </span></b><span style='mso-fareast-font-family:
    1707 "Times New Roman"'>from the main menu. The fit will greatly improve (<span
    1708 class=SpellE>Rwp</span> ~5.25%)<o:p></o:p></span></p>
     1684mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
     1685</span></b><span style='mso-fareast-font-family:"Times New Roman"'>from the
     1686main menu. The fit will greatly improve (<span class=SpellE>Rwp</span> ~5.25%)<o:p></o:p></span></p>
    17091687
    17101688<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    17141692 <v:imagedata src="RMCProfile-III_files/image099.png" o:title=""/>
    17151693</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=325
    1716 src="RMCProfile-III_files/image076.gif" v:shapes="Picture_x0020_10"><![endif]></span><span
     1694src="RMCProfile-III_files/image014.gif" v:shapes="Picture_x0020_10"><![endif]></span><span
    17171695style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17181696
    … …  
    17251703style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17261704mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1727 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>GaPO4-X/Atoms</span></b><span
     1705mso-bidi-theme-font:minor-latin'>GaPO4-X/Atoms</span></b><span
    17281706style='mso-fareast-font-family:"Times New Roman"'>: </span><b style='mso-bidi-font-weight:
    17291707normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17301708minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1731 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>XU</span></b><span
     1709minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b><span
    17321710style='mso-fareast-font-family:"Times New Roman"'> for all four atoms (GSAS-II
    17331711recognizes that the Ga &amp; P atoms are fixed in y &amp; z positions).<o:p></o:p></span></p>
    … …  
    17361714style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17371715mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1738 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1739 minor-latin'>Calculate/Refine</span></b><span style='mso-fareast-font-family:
    1740 "Times New Roman"'> from the main menu; the fit will scarcely change
    1741 (Rwp~5.25%).<o:p></o:p></span></p>
     1716mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b><span
     1717style='mso-fareast-font-family:"Times New Roman"'> from the main menu; the fit
     1718will scarcely change (Rwp~5.25%).<o:p></o:p></span></p>
    17421719
    17431720<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 7. Draw
    … …  
    17471724the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    17481725"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1749 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1750 mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X/Draw Atoms</span></b><span
    1751 style='mso-fareast-font-family:"Times New Roman"'> tab; the list will be shown
    1752 and the four unique atoms drawn on the plot.<o:p></o:p></span></p>
     1726"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X/Draw
     1727Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab;
     1728the list will be shown and the four unique atoms drawn on the plot.<o:p></o:p></span></p>
    17531729
    17541730<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    17581734 <v:imagedata src="RMCProfile-III_files/image016.png" o:title=""/>
    17591735</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=143
    1760 src="RMCProfile-III_files/image077.gif" v:shapes="Picture_x0020_11"><![endif]></span><span
     1736src="RMCProfile-III_files/image015.gif" v:shapes="Picture_x0020_11"><![endif]></span><span
    17611737style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17621738
    … …  
    17671743 <v:imagedata src="RMCProfile-III_files/image020.png" o:title=""/>
    17681744</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=327
    1769 src="RMCProfile-III_files/image078.gif" v:shapes="Picture_x0020_12"><![endif]></span><span
     1745src="RMCProfile-III_files/image018.gif" v:shapes="Picture_x0020_12"><![endif]></span><span
    17701746style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    17711747
    … …  
    17771753normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    17781754minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1779 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Draw
    1780 Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> table;
    1781 all atoms will turn green and the four table rows will be grey (or blue).<o:p></o:p></span></p>
     1755minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
     1756style='mso-fareast-font-family:"Times New Roman"'> table; all atoms will turn
     1757green and the four table rows will be grey (or blue).<o:p></o:p></span></p>
    17821758
    17831759<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>2)
    … …  
    17851761style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17861762mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1787 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit Figure</span></b><span
    1788 style='mso-fareast-font-family:"Times New Roman"'> select </span><b
    1789 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1790 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1791 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1792 minor-latin'>Fill unit cell</span></b><span style='mso-fareast-font-family:
    1793 "Times New Roman"'>; the figure will be redrawn showing all atoms in the cell.<o:p></o:p></span></p>
     1763mso-bidi-theme-font:minor-latin'>Edit Figure</span></b><span style='mso-fareast-font-family:
     1764"Times New Roman"'> select </span><b style='mso-bidi-font-weight:normal'><span
     1765style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1766mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1767mso-bidi-theme-font:minor-latin'>Fill unit cell</span></b><span
     1768style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn
     1769showing all atoms in the cell.<o:p></o:p></span></p>
    17941770
    17951771<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3)
    … …  
    17971773style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17981774mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1799 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Type</span></b><span
    1800 style='mso-fareast-font-family:"Times New Roman"'> column heading and select
    1801 the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1802 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1803 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1804 mso-bidi-theme-font:minor-latin'>Ga </span></b><span style='mso-fareast-font-family:
    1805 "Times New Roman"'>and</span><b style='mso-bidi-font-weight:normal'><span
    1806 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1807 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1808 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> P</span></b><span
     1775mso-bidi-theme-font:minor-latin'>Type</span></b><span style='mso-fareast-font-family:
     1776"Times New Roman"'> column heading and select the </span><b style='mso-bidi-font-weight:
     1777normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1778minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1779minor-latin;mso-bidi-theme-font:minor-latin'>Ga </span></b><span
     1780style='mso-fareast-font-family:"Times New Roman"'>and</span><b
     1781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1782mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1783mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> P</span></b><span
    18091784style='mso-fareast-font-family:"Times New Roman"'> atom types<o:p></o:p></span></p>
    18101785
    … …  
    18131788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18141789mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1815 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Edit Figure</span></b><span
    1816 style='mso-fareast-font-family:"Times New Roman"'> select </span><b
    1817 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1818 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1819 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1820 minor-latin'>Fill CN-sphere</span></b><span style='mso-fareast-font-family:
    1821 "Times New Roman"'>; the figure will be redrawn with four O atoms about all Ga
    1822 and P atoms.<o:p></o:p></span></p>
     1790mso-bidi-theme-font:minor-latin'>Edit Figure</span></b><span style='mso-fareast-font-family:
     1791"Times New Roman"'> select </span><b style='mso-bidi-font-weight:normal'><span
     1792style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1793mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     1794mso-bidi-theme-font:minor-latin'>Fill CN-sphere</span></b><span
     1795style='mso-fareast-font-family:"Times New Roman"'>; the figure will be redrawn
     1796with four O atoms about all Ga and P atoms.<o:p></o:p></span></p>
    18231797
    18241798<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    18281802 <v:imagedata src="RMCProfile-III_files/image024.png" o:title=""/>
    18291803</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
    1830 src="RMCProfile-III_files/image079.gif" v:shapes="Picture_x0020_13"><![endif]></span><span
     1804src="RMCProfile-III_files/image022.gif" v:shapes="Picture_x0020_13"><![endif]></span><span
    18311805style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18321806
    18331807<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Next
    1834 we will explore this with <span class=GramE>a</span> RMCProfile simulation. To
    1835 keep this drawing, you may want to save the GSAS-II project.<o:p></o:p></span></p>
     1808we will explore this with <span class=GramE>a</span> RMCProfile simulation. To keep
     1809this drawing, you may want to save the GSAS-II project.<o:p></o:p></span></p>
    18361810
    18371811<h2><span style='mso-fareast-font-family:"Times New Roman"'>Reverse Monte Carlo
    … …  
    18511825style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18521826mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1853 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X/RMC</span></b><span
     1827mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X/RMC</span></b><span
    18541828style='mso-fareast-font-family:"Times New Roman"'> tab; if rmcprofile.exe is
    18551829within the GSASII directory the data window will show<o:p></o:p></span></p>
    … …  
    18611835 <v:imagedata src="RMCProfile-III_files/image028.png" o:title=""/>
    18621836</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=338
    1863 src="RMCProfile-III_files/image080.gif" v:shapes="Picture_x0020_14"><![endif]></span><span
     1837src="RMCProfile-III_files/image026.gif" v:shapes="Picture_x0020_14"><![endif]></span><span
    18641838style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    18651839
    … …  
    18701844normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    18711845minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1872 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>RMCProfile</span></b><span
     1846minor-latin;mso-bidi-theme-font:minor-latin'>RMCProfile</span></b><span
    18731847style='mso-fareast-font-family:"Times New Roman"'> and </span><span
    18741848class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    18751849"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1876 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1877 mso-bidi-theme-font:minor-latin'>fullrmc</span></b></span><span
     1850"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fullrmc</span></b></span><span
    18781851style='mso-fareast-font-family:"Times New Roman"'>. The latter is an
    18791852alternative big box modeling program (not working – under development);
    … …  
    19001873 <v:imagedata src="RMCProfile-III_files/image032.png" o:title=""/>
    19011874</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=340
    1902 src="RMCProfile-III_files/image081.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
     1875src="RMCProfile-III_files/image030.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
    19031876style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19041877
    … …  
    19101883style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19111884mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1912 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>10</span></b><span
    1913 style='mso-fareast-font-family:"Times New Roman"'> minutes with a Save interval
    1914 of </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1915 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1916 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1917 minor-latin'>1</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    1918 minute. At each save time a number of files are written by RMCProfile; these
    1919 can be viewed by using the Operations/View command (more about this later –
    1920 don’t bother trying it now, there is nothing to see). For the purposes of this
    1921 tutorial leave them at their defaults. <o:p></o:p></span></p>
     1885mso-bidi-theme-font:minor-latin'>10</span></b><span style='mso-fareast-font-family:
     1886"Times New Roman"'> minutes with a Save interval of </span><b style='mso-bidi-font-weight:
     1887normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1888minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1889minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b><span
     1890style='mso-fareast-font-family:"Times New Roman"'> minute. At each save time a
     1891number of files are written by RMCProfile; these can be viewed by using the
     1892Operations/View command (more about this later – don’t bother trying it now,
     1893there is nothing to see). For the purposes of this tutorial leave them at their
     1894defaults. <o:p></o:p></span></p>
    19221895
    19231896<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    … …  
    19261899normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19271900minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    1928 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>6</span></b><span
     1901minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b><span
    19291902style='mso-fareast-font-family:"Times New Roman"'> for each of </span><b
    19301903style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19311904mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1932 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1933 minor-latin'>X-axis</span></b><span style='mso-fareast-font-family:"Times New Roman"'>,
    1934 </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1935 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1936 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1937 minor-latin'>Y-axis</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    1938 and </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1939 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1940 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1941 mso-bidi-theme-font:minor-latin'>4</span></b><span style='mso-fareast-font-family:
    1942 "Times New Roman"'> for </span><b style='mso-bidi-font-weight:normal'><span
    1943 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1944 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    1945 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Z-axis</span></b><span
     1905mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X-axis</span></b><span
     1906style='mso-fareast-font-family:"Times New Roman"'>, </span><b style='mso-bidi-font-weight:
     1907normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1908minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     1909minor-latin;mso-bidi-theme-font:minor-latin'>Y-axis</span></b><span
     1910style='mso-fareast-font-family:"Times New Roman"'> and </span><b
     1911style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1912mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1913mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b><span
     1914style='mso-fareast-font-family:"Times New Roman"'> for </span><b
     1915style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1916mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1917mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Z-axis</span></b><span
    19461918style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    19471919
    … …  
    19511923style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19521924mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1953 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1954 minor-latin'>Ga, P, O</span></b><span style='mso-fareast-font-family:"Times New Roman"'>)
    1955 is appropriate; if changed the window will repaint updating various entries
    1956 possibly resetting some entries to defaults. I suggest you decide the order now
    1957 and then don’t change it later. Set the maximum shift for Ga &amp; P to be </span><b
    1958 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1959 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1960 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1961 minor-latin'>0.05</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    1962 (the value for O is OK). When done the window should look like<o:p></o:p></span></p>
     1925mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ga, P, O</span></b><span
     1926style='mso-fareast-font-family:"Times New Roman"'>) is appropriate; if changed
     1927the window will repaint updating various entries possibly resetting some
     1928entries to defaults. I suggest you decide the order now and then don’t change
     1929it later. Set the maximum shift for Ga &amp; P to be </span><b
     1930style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1931mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1932mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.05</span></b><span
     1933style='mso-fareast-font-family:"Times New Roman"'> (the value for O is OK).
     1934When done the window should look like<o:p></o:p></span></p>
    19631935
    19641936<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1965 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1059" type="#_x0000_t75"
    1966  style='width:5in;height:254.25pt;visibility:visible;mso-wrap-style:square'>
     1937mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1059"
     1938 type="#_x0000_t75" style='width:5in;height:254.25pt;visibility:visible;
     1939 mso-wrap-style:square'>
    19671940 <v:imagedata src="RMCProfile-III_files/image036.png" o:title=""/>
    19681941</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=339
    1969 src="RMCProfile-III_files/image082.gif" v:shapes="_x0000_i1059"><![endif]></span><span
     1942src="RMCProfile-III_files/image031.gif" v:shapes="Picture_x0020_16"><![endif]></span><span
    19701943style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19711944
    … …  
    19831956style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19841957mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    1985 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1986 minor-latin'>Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    1987 tab and then select all atoms by double clicking on the empty upper left box in
    1988 the table.<o:p></o:p></span></p>
     1958mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b><span
     1959style='mso-fareast-font-family:"Times New Roman"'> tab and then select all
     1960atoms by double clicking on the empty upper left box in the table.<o:p></o:p></span></p>
    19891961
    19901962<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    1991 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1058" type="#_x0000_t75"
    1992  style='width:5in;height:123pt;visibility:visible;mso-wrap-style:square'>
     1963mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17" o:spid="_x0000_i1058"
     1964 type="#_x0000_t75" style='width:5in;height:123pt;visibility:visible;
     1965 mso-wrap-style:square'>
    19931966 <v:imagedata src="RMCProfile-III_files/image040.png" o:title=""/>
    19941967</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
    1995 src="RMCProfile-III_files/image083.gif" v:shapes="_x0000_i1058"><![endif]></span><span
     1968src="RMCProfile-III_files/image033.gif" v:shapes="Picture_x0020_17"><![endif]></span><span
    19961969style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    19971970
    … …  
    19991972do </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20001973mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2001 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2002 minor-latin'>Compute/Show distances &amp; angles</span></b><span
    2003 style='mso-fareast-font-family:"Times New Roman"'> from the menu; a popup will
    2004 appear<o:p></o:p></span></p>
     1974mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Show
     1975distances &amp; angles</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     1976from the menu; a popup will appear<o:p></o:p></span></p>
    20051977
    20061978<h3><span style='mso-fareast-font-family:"Times New Roman";mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    20091981 <v:imagedata src="RMCProfile-III_files/image044.png" o:title=""/>
    20101982</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=262
    2011 src="RMCProfile-III_files/image084.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
     1983src="RMCProfile-III_files/image034.gif" v:shapes="Picture_x0020_60"><![endif]></span><span
    20121984style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h3>
    20131985
    … …  
    20151987the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    20161988"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2017 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2018 mso-bidi-theme-font:minor-latin'>Bond search factor</span></b><span
    2019 style='mso-fareast-font-family:"Times New Roman"'> to </span><b
    2020 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2021 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2022 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2023 minor-latin'>1.5</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2024 and the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2025 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2026 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2027 mso-bidi-theme-font:minor-latin'>Angle search factor</span></b><span
    2028 style='mso-fareast-font-family:"Times New Roman"'> to </span><b
    2029 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2030 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2031 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2032 minor-latin'>0.0</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2033 (to skip angle calculations), and press </span><b style='mso-bidi-font-weight:
     1989"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Bond
     1990search factor</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     1991to </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1992mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1993mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.5</span></b><span
     1994style='mso-fareast-font-family:"Times New Roman"'> and the </span><b
     1995style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1996mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     1997mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Angle search
     1998factor</span></b><span style='mso-fareast-font-family:"Times New Roman"'> to </span><b
     1999style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2000mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2001mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.0</span></b><span
     2002style='mso-fareast-font-family:"Times New Roman"'> (to skip angle
     2003calculations), and press </span><b style='mso-bidi-font-weight:normal'><span
     2004style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2005mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     2006mso-bidi-theme-font:minor-latin'>Ok</span></b><span style='mso-fareast-font-family:
     2007"Times New Roman"'>. The console will show a very long table showing all
     2008interatomic distances out to 4-5Å. Find the shortest distance for each of the 6
     2009types of atom pairs in the </span><b style='mso-bidi-font-weight:normal'><span
     2010style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2011mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     2012mso-bidi-theme-font:minor-latin'>GaPO4-X/RMC</span></b><span style='mso-fareast-font-family:
     2013"Times New Roman"'> data tab. For each bond subtract 0.2Å or 0.4 Å for non-bonds
     2014and enter the value as </span><span class=GramE><b style='mso-bidi-font-weight:
    20342015normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20352016minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    2036 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Ok</span></b><span
    2037 style='mso-fareast-font-family:"Times New Roman"'>. The console will show a
    2038 very long table showing all interatomic distances out to 4-5Å. Find the
    2039 shortest distance for each of the 6 types of atom pairs in the </span><b
    2040 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2041 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2042 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2043 minor-latin'>GaPO4-X/RMC</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2044 data tab. For each bond subtract 0.2Å or 0.4 Å for non-bonds and enter the
    2045 value as </span><span class=GramE><b style='mso-bidi-font-weight:normal'><span
    2046 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2047 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2048 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Hard</span></b></span><b
    2049 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2050 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2051 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2052 minor-latin'> min</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2053 and </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2054 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2055 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2056 mso-bidi-theme-font:minor-latin'>Search from</span></b><span style='mso-fareast-font-family:
    2057 "Times New Roman"'>. Then add 0.2 Å or 0.4 Å and enter that in <span
    2058 class=GramE>the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    2059 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2060 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2061 minor-latin'>to</span></b></span></span> row. You want to straddle the Rietveld
    2062 determined values by enough to encompass possible distances so examine the distance
    2063 table for the full possible ranges for each atom-atom distance so the search
    2064 bands may be even wider than +/- 0.4 Å. When done the window should look like<o:p></o:p></span></p>
     2017minor-latin;mso-bidi-theme-font:minor-latin'>Hard</span></b></span><b
     2018style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2019mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2020mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> min</span></b><span
     2021style='mso-fareast-font-family:"Times New Roman"'> and </span><b
     2022style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2023mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2024mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Search from</span></b><span
     2025style='mso-fareast-font-family:"Times New Roman"'>. Then add 0.2 Å or 0.4 Å and
     2026enter that in <span class=GramE>the <span class=SpellE><b style='mso-bidi-font-weight:
     2027normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2028minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>to</span></b></span></span>
     2029row. You want to straddle the Rietveld determined values by enough to encompass
     2030possible distances so examine the distance table for the full possible ranges
     2031for each atom-atom distance so the search bands may be even wider than +/- 0.4
     2032Å. When done the window should look like<o:p></o:p></span></p>
    20652033
    20662034<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    20702038 <v:imagedata src="RMCProfile-III_files/image049.png" o:title=""/>
    20712039</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=163
    2072 src="RMCProfile-III_files/image085.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
     2040src="RMCProfile-III_files/image035.gif" v:shapes="Picture_x0020_61"><![endif]></span><span
    20732041style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    20742042
    … …  
    20862054style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20872055mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2088 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2089 minor-latin'>PWDR 105870-pe-GaPO4_ed.gsas Bank 1</span></b><span
    2090 style='mso-fareast-font-family:"Times New Roman"'>” that was used earlier in
    2091 your Rietveld refinement of GaPO<sub>4</sub>. If you had used multiple banks in
    2092 the Rietveld refinement, all would be shown in the pulldown, but only one can
    2093 be selected. Set the weight to </span><b style='mso-bidi-font-weight:normal'><span
    2094 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2095 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2096 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>100</span></b><span
     2056mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PWDR
     2057105870-pe-GaPO4_ed.gsas Bank 1</span></b><span style='mso-fareast-font-family:
     2058"Times New Roman"'>” that was used earlier in your Rietveld refinement of GaPO<sub>4</sub>.
     2059If you had used multiple banks in the Rietveld refinement, all would be shown
     2060in the pulldown, but only one can be selected. Set the weight to </span><b
     2061style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2062mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2063mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>100</span></b><span
    20972064style='mso-fareast-font-family:"Times New Roman"'> (NB: smaller numbers means a
    20982065heavier weight).<o:p></o:p></span></p>
    … …  
    21012068press the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    21022069"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    2103 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    2104 mso-bidi-theme-font:minor-latin'>Select</span></b><span style='mso-fareast-font-family:
    2105 "Times New Roman"'> button for the “</span><b style='mso-bidi-font-weight:normal'><span
    2106 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2107 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2108 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Neutron real
     2070"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Select</span></b><span
     2071style='mso-fareast-font-family:"Times New Roman"'> button for the “</span><b
     2072style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2073mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2074mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Neutron real
    21092075space data; G(R)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”
    21102076line; a <span class=SpellE>FileDialog</span> should appear. </span>Because you
    … …  
    21122078</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21132079mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    2114 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri'>Help/Download
    2115 tutorial</span></b><span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    2116 minor-latin'> menu entry to open this page and downloaded the exercise files
    2117 (recommended), then the </span><b style='mso-bidi-font-weight:normal'><span
    2118 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2119 mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    2120 minor-latin;mso-bidi-font-family:Calibri'>RMCProfile-III/data/...</span></b><span
     2080minor-latin;mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
     2081style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     2082menu entry to open this page and downloaded the exercise files (recommended),
     2083then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     2084"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     2085Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>RMCProfile-III/data/...</span></b><span
    21212086style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    21222087entry will bring you to the location where the files have been downloaded. (It
    … …  
    21342099 <v:imagedata src="RMCProfile-III_files/image103.png" o:title=""/>
    21352100</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=179
    2136 src="RMCProfile-III_files/image086.gif" v:shapes="Picture_x0020_49"><![endif]></span><span
     2101src="RMCProfile-III_files/image037.gif" v:shapes="Picture_x0020_49"><![endif]></span><span
    21372102style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    21382103
    … …  
    21402105</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21412106mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2142 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2143 minor-latin'>gapo4_600uamps_rmc_35.gr</span></b><span style='mso-fareast-font-family:
    2144 "Times New Roman"'>; it will be copied from this location to your working
    2145 directory for this tutorial (RMCProfile requires all its files to be local).
    2146 The window will be redrawn showing the new entry; the weight is fine.<o:p></o:p></span></p>
     2107mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>gapo4_600uamps_rmc_35.gr</span></b><span
     2108style='mso-fareast-font-family:"Times New Roman"'>; it will be copied from this
     2109location to your working directory for this tutorial (RMCProfile requires all
     2110its files to be local). The window will be redrawn showing the new entry; the
     2111weight is fine.<o:p></o:p></span></p>
    21472112
    21482113<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    … …  
    21552120style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21562121mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2157 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2158 minor-latin'>Neutron reciprocal space data: <span class=GramE>F(</span>Q)</span></b><span
     2122mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Neutron
     2123reciprocal space data: <span class=GramE>F(</span>Q)</span></b><span
    21592124style='mso-fareast-font-family:"Times New Roman"'>”; the <span class=SpellE>FileDialog</span>
    21602125will show again. Select </span><b style='mso-bidi-font-weight:normal'><span
    21612126style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21622127mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2163 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>gapo4_600uamps_rmc_35.fq</span></b><span
     2128mso-bidi-theme-font:minor-latin'>gapo4_600uamps_rmc_35.fq</span></b><span
    21642129style='mso-fareast-font-family:"Times New Roman"'>; again it will be copied to
    21652130your working directory. The window will be redrawn; change the weight to </span><b
    21662131style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21672132mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2168 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2169 minor-latin'>0.01</span></b><span style='mso-fareast-font-family:"Times New Roman"'>.
    2170 <o:p></o:p></span></p>
     2133mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.01</span></b><span
     2134style='mso-fareast-font-family:"Times New Roman"'>. <o:p></o:p></span></p>
    21712135
    21722136<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Finally
    … …  
    21842148style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21852149mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2186 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2187 minor-latin'>)</span></b><span style='mso-fareast-font-family:"Times New Roman"'>”;
    2188 the <span class=SpellE>FileDialog</span> will show again. Select </span><b
    2189 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2190 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2191 mso-hansi-theme-font:minor-latin'>gapo4_xray_rmc.fq</span></b><span
    2192 style='mso-fareast-font-family:"Times New Roman"'>; again it will be copied to
    2193 your working directory. The window will be redrawn; set the weight to </span><b
    2194 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2195 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2196 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2197 minor-latin'>0.1</span></b><span style='mso-fareast-font-family:"Times New Roman"'>.
    2198 You should also check the </span><b style='mso-bidi-font-weight:normal'><span
     2150mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>)</span></b><span
     2151style='mso-fareast-font-family:"Times New Roman"'>”; the <span class=SpellE>FileDialog</span>
     2152will show again. Select </span><b style='mso-bidi-font-weight:normal'><span
    21992153style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2200 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    2201 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Fit scale
     2154mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin'>gapo4_xray_rmc.fq</span></b><span
     2155style='mso-fareast-font-family:"Times New Roman"'>; again it will be copied to your
     2156working directory. The window will be redrawn; set the weight to </span><b
     2157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2158mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2159mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.1</span></b><span
     2160style='mso-fareast-font-family:"Times New Roman"'>. You should also check the </span><b
     2161style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2162mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     2163mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Fit scale
    22022164factors?</span></b><span style='mso-fareast-font-family:"Times New Roman"'> <span
    22032165class=GramE>box</span>. The window should show<o:p></o:p></span></p>
    … …  
    22092171 <v:imagedata src="RMCProfile-III_files/image105.png" o:title=""/>
    22102172</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=307
    2211 src="RMCProfile-III_files/image087.gif" v:shapes="Picture_x0020_51"><![endif]></span><span
     2173src="RMCProfile-III_files/image038.gif" v:shapes="Picture_x0020_51"><![endif]></span><span
    22122174style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22132175
    … …  
    22222184</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22232185mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2224 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2225 minor-latin'>Operations/Setup RMC</span></b><span style='mso-fareast-font-family:
    2226 "Times New Roman"'> from the menu; the console should report that files were
    2227 written<o:p></o:p></span></p>
     2186mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Setup
     2187RMC</span></b><span style='mso-fareast-font-family:"Times New Roman"'> from the
     2188menu; the console should report that files were written<o:p></o:p></span></p>
    22282189
    22292190<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    22332194 <v:imagedata src="RMCProfile-III_files/image088.png" o:title=""/>
    22342195</v:shape><![endif]--><![if !vml]><img border=0 width=382 height=165
    2235 src="RMCProfile-III_files/image090.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
     2196src="RMCProfile-III_files/image039.gif" v:shapes="Picture_x0020_58"><![endif]></span><span
    22362197style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22372198
    … …  
    22462207 <v:imagedata src="RMCProfile-III_files/image091.png" o:title=""/>
    22472208</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=390
    2248 src="RMCProfile-III_files/image093.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
     2209src="RMCProfile-III_files/image041.gif" v:shapes="Picture_x0020_59"><![endif]></span><span
    22492210style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    22502211
    … …  
    22932254normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    22942255minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    2295 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Operations/Execute</span></b><span
     2256minor-latin;mso-bidi-theme-font:minor-latin'>Operations/Execute</span></b><span
    22962257style='mso-fareast-font-family:"Times New Roman"'>. You will first see a “nag”
    22972258note asking you to cite the publication describing RMCProfile; press </span><b
    22982259style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22992260mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2300 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2301 minor-latin'>OK</span></b><span style='mso-fareast-font-family:"Times New Roman"'>.
    2302 The program will start in a new console window – processing will initially be
    2303 pretty fast for this case and then slow down as the modelling proceeds. It
    2304 reports Time used and <span class=GramE>Last</span> saved. Once the latter is
    2305 nonzero you can view intermediate results to see its progress.<o:p></o:p></span></p>
     2261mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b><span
     2262style='mso-fareast-font-family:"Times New Roman"'>. The program will start in a
     2263new console window – processing will initially be pretty fast for this case and
     2264then slow down as the modelling proceeds. It reports Time used and <span
     2265class=GramE>Last</span> saved. Once the latter is nonzero you can view
     2266intermediate results to see its progress.<o:p></o:p></span></p>
    23062267
    23072268<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    23112272 <v:imagedata src="RMCProfile-III_files/image111.png" o:title=""/>
    23122273</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=249
    2313 src="RMCProfile-III_files/image095.gif" v:shapes="Picture_x0020_54"><![endif]></span><span
     2274src="RMCProfile-III_files/image042.gif" v:shapes="Picture_x0020_54"><![endif]></span><span
    23142275style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23152276
    … …  
    23342295 <v:imagedata src="RMCProfile-III_files/image113.png" o:title=""/>
    23352296</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=250
    2336 src="RMCProfile-III_files/image096.gif" v:shapes="Picture_x0020_55"><![endif]></span><span
     2297src="RMCProfile-III_files/image043.gif" v:shapes="Picture_x0020_55"><![endif]></span><span
    23372298style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23382299
    2339 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The
    2340 chi^2 values are now close to unity and not very different from each other;
    2341 this is what is desired.<o:p></o:p></span></p>
     2300<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>The chi^2
     2301values are now close to unity and not very different from each other; this is
     2302what is desired.<o:p></o:p></span></p>
    23422303
    23432304<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    … …  
    23742335style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23752336mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    2376 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    2377 minor-latin'>Operations/View</span></b><span style='mso-fareast-font-family:
    2378 "Times New Roman"'>; a <span class=SpellE>FileDialog</span> showing only *.csv
    2379 files will appear<o:p></o:p></span></p>
     2337mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Operations/View</span></b><span
     2338style='mso-fareast-font-family:"Times New Roman"'>; a <span class=SpellE>FileDialog</span>
     2339showing only *.csv files will appear<o:p></o:p></span></p>
    23802340
    23812341<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    2382 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56" o:spid="_x0000_i1049"
    2383  type="#_x0000_t75" style='width:5in;height:162.75pt;visibility:visible;
    2384  mso-wrap-style:square'>
     2342mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1049" type="#_x0000_t75"
     2343 style='width:5in;height:162.75pt;visibility:visible;mso-wrap-style:square'>
    23852344 <v:imagedata src="RMCProfile-III_files/image115.png" o:title=""/>
    23862345</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=217
    2387 src="RMCProfile-III_files/image098.gif" v:shapes="Picture_x0020_56"><![endif]></span><span
     2346src="RMCProfile-III_files/image045.gif" v:shapes="_x0000_i1049"><![endif]></span><span
    23882347style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    23892348
    … …  
    24002359 <v:imagedata src="RMCProfile-III_files/image117.png" o:title=""/>
    24012360</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=326
    2402 src="RMCProfile-III_files/image100.gif" v:shapes="Picture_x0020_57"><![endif]></span><span
     2361src="RMCProfile-III_files/image046.gif" v:shapes="Picture_x0020_57"><![endif]></span><span
    24032362style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24042363
    … …  
    24192378 <v:imagedata src="RMCProfile-III_files/image119.png" o:title=""/>
    24202379</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=510
    2421 src="RMCProfile-III_files/image101.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
     2380src="RMCProfile-III_files/image047.gif" v:shapes="Picture_x0020_65"><![endif]></span><span
    24222381style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    24232382
    … …  
    46804639 <w:anchorlock/>
    46814640</v:group><![endif]--><![if !vml]><img width=481 height=384
    4682 src="RMCProfile-III_files/image102.gif" v:shapes="Group_x0020_11 Picture_x0020_60 Straight_x0020_Arrow_x0020_Connector_x0020_61 Straight_x0020_Arrow_x0020_Connector_x0020_62 Straight_x0020_Arrow_x0020_Connector_x0020_63 Straight_x0020_Arrow_x0020_Connector_x0020_64"><![endif]><!--[if mso & !supportInlineShapes & supportFields]><v:shape
     4641src="RMCProfile-III_files/image048.gif" v:shapes="Group_x0020_11 Picture_x0020_60 Straight_x0020_Arrow_x0020_Connector_x0020_61 Straight_x0020_Arrow_x0020_Connector_x0020_62 Straight_x0020_Arrow_x0020_Connector_x0020_63 Straight_x0020_Arrow_x0020_Connector_x0020_64"><![endif]><!--[if mso & !supportInlineShapes & supportFields]><v:shape
    46834642 id="_x0000_i1046" type="#_x0000_t75" style='width:361.05pt;height:4in'>
    46844643 <v:imagedata croptop="-65520f" cropbottom="65520f"/>
    … …  
    46894648special note are the sharp edges on some of the peaks; these indicate that the
    46904649parameter ranges we used in Step 3 above were too restrictive. We should adjust
    4691 these and rerun RMCProfile.<o:p></o:p></span></p>
     4650these and rerun RMCProfile. NB: if this plot also shows sharp peaks in the
     4651Ga-Ga partial curve, you may have not done the atom check in Step 4 of the
     4652Rietveld refinement. Not setting the atom positions correctly gives duplicate
     4653atom positions which then aren’t moved by RMCProfile. You’ll need to go back to
     4654that step and then repeat everything after that.<o:p></o:p></span></p>
    46924655
    46934656<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 8. Adjustment
    … …  
    47074670 <v:imagedata src="RMCProfile-III_files/image123.png" o:title=""/>
    47084671</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=308
    4709 src="RMCProfile-III_files/image104.gif" v:shapes="Picture_x0020_66"><![endif]></span><span
     4672src="RMCProfile-III_files/image050.gif" v:shapes="Picture_x0020_66"><![endif]></span><span
    47104673style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    47114674
    47124675<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>Referring
    4713 to <span class=SpellE>the</span> G(R) partials plot above, we need to use smaller
    4714 P-O and Ga-O hard minima and larger P-O and O-O limits. I chose </span><b
    4715 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4716 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4717 mso-hansi-theme-font:minor-latin'>1.2</span></b><span style='mso-fareast-font-family:
    4718 "Times New Roman"'> for both </span><b style='mso-bidi-font-weight:normal'><span
    4719 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    4720 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin'>P-O</span></b><span
     4676to the G(R) partials plot above, we need to use smaller P-O and Ga-O hard
     4677minima and larger P-O and O-O limits. I chose </span><b style='mso-bidi-font-weight:
     4678normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4679minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     4680minor-latin'>1.2</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     4681for both </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     4682"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     4683"Times New Roman";mso-hansi-theme-font:minor-latin'>P-O</span></b><span
    47214684style='mso-fareast-font-family:"Times New Roman"'> and </span><b
    47224685style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    … …  
    47564719 <v:imagedata src="RMCProfile-III_files/image125.png" o:title=""/>
    47574720</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=309
    4758 src="RMCProfile-III_files/image106.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
     4721src="RMCProfile-III_files/image051.gif" v:shapes="Picture_x0020_67"><![endif]></span><span
    47594722style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    47604723
    … …  
    47854748 <v:imagedata src="RMCProfile-III_files/image127.png" o:title=""/>
    47864749</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=510
    4787 src="RMCProfile-III_files/image108.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
     4750src="RMCProfile-III_files/image052.gif" v:shapes="Picture_x0020_68"><![endif]></span><span
    47884751style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    47894752
    … …  
    48114774 <v:imagedata src="RMCProfile-III_files/image139.png" o:title=""/>
    48124775</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=510
    4813 src="RMCProfile-III_files/image110.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
     4776src="RMCProfile-III_files/image053.gif" v:shapes="Picture_x0020_69"><![endif]></span><span
    48144777style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    48154778
    … …  
    48244787 <v:imagedata src="RMCProfile-III_files/image141.png" o:title=""/>
    48254788</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=510
    4826 src="RMCProfile-III_files/image112.gif" v:shapes="Picture_x0020_70"><![endif]></span><span
     4789src="RMCProfile-III_files/image054.gif" v:shapes="Picture_x0020_70"><![endif]></span><span
    48274790style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    48284791
    … …  
    48394802normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    48404803minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    4841 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Import/Phase/from
    4842 RMCProfile .rmc6f file</span></b><span style='mso-fareast-font-family:"Times New Roman"'>;
     4804minor-latin;mso-bidi-theme-font:minor-latin'>Import/Phase/from RMCProfile
     4805.rmc6f file</span></b><span style='mso-fareast-font-family:"Times New Roman"'>;
    48434806a <span class=SpellE>FileDialog</span> box with one entry will show the
    48444807required file, </span><b style='mso-bidi-font-weight:normal'><span
    48454808style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    48464809mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    4847 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>GaPO4-X.rmc6f</span></b><span
     4810mso-bidi-theme-font:minor-latin'>GaPO4-X.rmc6f</span></b><span
    48484811style='mso-fareast-font-family:"Times New Roman"'>. You will first see a </span><span
    48494812class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    48504813"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    4851 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    4852 mso-bidi-theme-font:minor-latin'>Is</span></b></span><b style='mso-bidi-font-weight:
    4853 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    4854 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    4855 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'> this
    4856 the file you want</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     4814"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Is</span></b></span><b
     4815style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4816mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4817mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> this the
     4818file you want</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    48574819popup window; select </span><b style='mso-bidi-font-weight:normal'><span
    48584820style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    48594821mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    4860 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b><span
    4861 style='mso-fareast-font-family:"Times New Roman"'>. Next will be an </span><b
    4862 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4863 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4864 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    4865 minor-latin'>Edit phase name</span></b><span style='mso-fareast-font-family:
    4866 "Times New Roman"'> popup. The proposed name is the same as the existing one;
    4867 GSAS-II will rename this one by adding ‘_1’ to the end. Next will be a popup
    4868 for </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    4869 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    4870 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     4822mso-bidi-theme-font:minor-latin'>Yes</span></b><span style='mso-fareast-font-family:
     4823"Times New Roman"'>. Next will be an </span><b style='mso-bidi-font-weight:
     4824normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4825minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     4826minor-latin;mso-bidi-theme-font:minor-latin'>Edit phase name</span></b><span
     4827style='mso-fareast-font-family:"Times New Roman"'> popup. The proposed name is
     4828the same as the existing one; GSAS-II will rename this one by adding ‘_1’ to
     4829the end. Next will be a popup for </span><b style='mso-bidi-font-weight:normal'><span
     4830style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     4831mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    48714832mso-bidi-theme-font:minor-latin'>Add histograms</span></b><span
    48724833style='mso-fareast-font-family:"Times New Roman"'>; respond </span><b
    48734834style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    48744835mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4875 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    4876 minor-latin'>Cancel</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4877 because you don’t want this phase to be in any subsequent Rietveld refinement.
    4878 Looking at the </span><b style='mso-bidi-font-weight:normal'><span
    4879 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    4880 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin'>General</span></b><span
    4881 style='mso-fareast-font-family:"Times New Roman"'> tab for this phase we see it
    4882 is 6X in <span class=GramE>a &amp;</span> b and 4X in c axes relative to the
    4883 original and has no symmetry (space group P 1).<o:p></o:p></span></p>
     4836mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cancel</span></b><span
     4837style='mso-fareast-font-family:"Times New Roman"'> because you don’t want this
     4838phase to be in any subsequent Rietveld refinement. Looking at the </span><b
     4839style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4840mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4841mso-hansi-theme-font:minor-latin'>General</span></b><span style='mso-fareast-font-family:
     4842"Times New Roman"'> tab for this phase we see it is 6X in <span class=GramE>a
     4843&amp;</span> b and 4X in c axes relative to the original and has no symmetry
     4844(space group P 1).<o:p></o:p></span></p>
    48844845
    48854846<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    48894850 <v:imagedata src="RMCProfile-III_files/image143.png" o:title=""/>
    48904851</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=255
    4891 src="RMCProfile-III_files/image114.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
     4852src="RMCProfile-III_files/image055.gif" v:shapes="Picture_x0020_71"><![endif]></span><span
    48924853style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    48934854
    … …  
    48954856the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    48964857"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    4897 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    4898 mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span style='mso-fareast-font-family:
    4899 "Times New Roman"'> tab for this phase; a van der Waals ball model will be
    4900 drawn. You can select the </span><b style='mso-bidi-font-weight:normal'><span
    4901 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    4902 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    4903 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Ga &amp; P</span></b><span
     4858"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
     4859Atoms</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab
     4860for this phase; a van der Waals ball model will be drawn. You can select the </span><b
     4861style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4862mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4863mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ga &amp; P</span></b><span
    49044864style='mso-fareast-font-family:"Times New Roman"'> atoms &amp; fill the </span><b
    49054865style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    49064866mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4907 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    4908 minor-latin'>CN-sphere</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4909 for them (does take a long time, &gt;10min – be patient) and then change all
    4910 the atoms to ball and stick style. The CN-sphere filling works because the
    4911 RMCProfile structure still has translational symmetry across its 6x6x4 lattice.
    4912 You should see something like<o:p></o:p></span></p>
     4867mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>CN-sphere</span></b><span
     4868style='mso-fareast-font-family:"Times New Roman"'> for them (does take a long
     4869time, &gt;10min – be patient) and then change all the atoms to ball and stick
     4870style. The CN-sphere filling works because the RMCProfile structure still has
     4871translational symmetry across its 6x6x4 lattice. You should see something like<o:p></o:p></span></p>
    49134872
    49144873<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    49184877 <v:imagedata src="RMCProfile-III_files/image145.png" o:title=""/>
    49194878</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=510
    4920 src="RMCProfile-III_files/image116.gif" v:shapes="Picture_x0020_72"><![endif]></span><span
     4879src="RMCProfile-III_files/image056.gif" v:shapes="Picture_x0020_72"><![endif]></span><span
    49214880style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    49224881
    … …  
    49284887<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>
    49294888
    4930 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>NB:
    4931 this import facility can be used to load any rmc6f file, e.g. from a RMCProfile
    4932 run done outside of GSAS-II; all the plotting and tools in this and the
    4933 following steps are available for these big box models.<o:p></o:p></span></p>
     4889<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>NB: this
     4890import facility can be used to load any rmc6f file, e.g. from a RMCProfile run
     4891done outside of GSAS-II; all the plotting and tools in this and the following
     4892steps are available for these big box models.<o:p></o:p></span></p>
    49344893
    49354894<h3><span style='mso-fareast-font-family:"Times New Roman"'>Step 10. View the
    … …  
    49414900the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    49424901"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    4943 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    4944 mso-bidi-theme-font:minor-latin'>General</span></b><span style='mso-fareast-font-family:
    4945 "Times New Roman"'> tab for the big box phase (SF6_1) and then do </span><b
    4946 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4947 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4948 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    4949 minor-latin'>Compute/Transform</span></b><span style='mso-fareast-font-family:
    4950 "Times New Roman"'>. A popup dialog will appear<o:p></o:p></span></p>
     4902"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b><span
     4903style='mso-fareast-font-family:"Times New Roman"'> tab for the big box phase
     4904(SF6_1) and then do </span><b style='mso-bidi-font-weight:normal'><span
     4905style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     4906mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     4907mso-bidi-theme-font:minor-latin'>Compute/Transform</span></b><span
     4908style='mso-fareast-font-family:"Times New Roman"'>. A popup dialog will appear<o:p></o:p></span></p>
    49514909
    49524910<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    49564914 <v:imagedata src="RMCProfile-III_files/image147.png" o:title=""/>
    49574915</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
    4958 src="RMCProfile-III_files/image118.gif" v:shapes="Picture_x0020_73"><![endif]></span><span
     4916src="RMCProfile-III_files/image057.gif" v:shapes="Picture_x0020_73"><![endif]></span><span
    49594917style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    49604918
    49614919<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    49624920is the general tool inside GSAS-II for all sorts of structure transformations.
    4963 Here we will use it to push all the big box atoms back into the average
    4964 structure unit cell. Recalling that the big box model is 6x6x4 the original
    4965 unit cell, we simply want to reverse the process. Enter </span><b
    4966 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    4967 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4968 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    4969 minor-latin'>1/6, 1/6<span class=GramE>,1</span>/4</span></b><span
     4921Here we will use it to push all the big box atoms back into the average structure
     4922unit cell. Recalling that the big box model is 6x6x4 the original unit cell, we
     4923simply want to reverse the process. Enter </span><b style='mso-bidi-font-weight:
     4924normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     4925minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
     4926minor-latin;mso-bidi-theme-font:minor-latin'>1/6, 1/6, 1/4</span></b><span
    49704927style='mso-fareast-font-family:"Times New Roman"'> into the diagonal elements
    49714928of the M matrix. The GUI will convert them to the decimal equivalent (0.167<span
    … …  
    49794936 <v:imagedata src="RMCProfile-III_files/image149.png" o:title=""/>
    49804937</v:shape><![endif]--><![if !vml]><img border=0 width=376 height=430
    4981 src="RMCProfile-III_files/image120.gif" v:shapes="Picture_x0020_74"><![endif]></span><span
     4938src="RMCProfile-III_files/image058.gif" v:shapes="Picture_x0020_74"><![endif]></span><span
    49824939style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    49834940
    … …  
    49854942</span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    49864943mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    4987 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    4988 minor-latin'>Ok</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    4989 to do the transformation. A new phase, “GaPO4-X_1 <span class=SpellE>abc</span>”
    4990 will be formed as triclinic with cell axes that match the original hexagonal
    4991 ones. Select </span><b style='mso-bidi-font-weight:normal'><span
    4992 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    4993 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    4994 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
     4944mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b><span
     4945style='mso-fareast-font-family:"Times New Roman"'> to do the transformation. A
     4946new phase, “GaPO4-X_1 <span class=SpellE>abc</span>” will be formed as
     4947triclinic with cell axes that match the original hexagonal ones. Select </span><b
     4948style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4949mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4950mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw Atoms</span></b><span
    49954951style='mso-fareast-font-family:"Times New Roman"'>; a van der Waals model will
    49964952appear.<o:p></o:p></span></p>
    … …  
    50024958 <v:imagedata src="RMCProfile-III_files/image151.png" o:title=""/>
    50034959</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=507
    5004 src="RMCProfile-III_files/image122.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
     4960src="RMCProfile-III_files/image059.gif" v:shapes="Picture_x0020_75"><![endif]></span><span
    50054961style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    50064962
    … …  
    50084964the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    50094965"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    5010 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    5011 mso-bidi-theme-font:minor-latin'>Draw Options</span></b><span style='mso-fareast-font-family:
    5012 "Times New Roman"'> tab and reduce the </span><b style='mso-bidi-font-weight:
    5013 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    5014 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    5015 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>van
    5016 der Waals scale</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    5017 to about </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    5018 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    5019 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    5020 mso-bidi-theme-font:minor-latin'>0.05</span></b><span style='mso-fareast-font-family:
    5021 "Times New Roman"'>.<o:p></o:p></span></p>
     4966"Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Draw
     4967Options</span></b><span style='mso-fareast-font-family:"Times New Roman"'> tab
     4968and reduce the </span><b style='mso-bidi-font-weight:normal'><span
     4969style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     4970mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     4971mso-bidi-theme-font:minor-latin'>van der Waals scale</span></b><span
     4972style='mso-fareast-font-family:"Times New Roman"'> to about </span><b
     4973style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     4974mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     4975mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.05</span></b><span
     4976style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p>
    50224977
    50234978<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    50274982 <v:imagedata src="RMCProfile-III_files/image153.png" o:title=""/>
    50284983</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=507
    5029 src="RMCProfile-III_files/image124.gif" v:shapes="Picture_x0020_76"><![endif]></span><span
     4984src="RMCProfile-III_files/image060.gif" v:shapes="Picture_x0020_76"><![endif]></span><span
    50304985style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    50314986
    … …  
    50404995 <v:imagedata src="RMCProfile-III_files/image155.png" o:title=""/>
    50414996</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=508
    5042 src="RMCProfile-III_files/image126.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
     4997src="RMCProfile-III_files/image061.gif" v:shapes="Picture_x0020_77"><![endif]></span><span
    50434998style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    50444999
    … …  
    50595014style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    50605015mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    5061 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X_1</span></b><span
     5016mso-bidi-theme-font:minor-latin'>Phases/GaPO4-X_1</span></b><span
    50625017style='mso-fareast-font-family:"Times New Roman"'> from the data tree; the
    50635018General tab will appear.<o:p></o:p></span></p>
    … …  
    50695024 <v:imagedata src="RMCProfile-III_files/image157.png" o:title=""/>
    50705025</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=257
    5071 src="RMCProfile-III_files/image128.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
     5026src="RMCProfile-III_files/image062.gif" v:shapes="Picture_x0020_78"><![endif]></span><span
    50725027style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    50735028
    … …  
    50815036 <v:imagedata src="RMCProfile-III_files/image159.png" o:title=""/>
    50825037</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=254
    5083 src="RMCProfile-III_files/image129.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
     5038src="RMCProfile-III_files/image063.gif" v:shapes="Picture_x0020_79"><![endif]></span><span
    50845039style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    50855040
    5086 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>At the
    5087 very bottom is the control for polyhedral comparison. All that is needed is to
    5088 select the central atom (“</span><b style='mso-bidi-font-weight:normal'><span
     5041<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>At
     5042the very bottom is the control for polyhedral comparison. All that is needed is
     5043to select the central atom (“</span><b style='mso-bidi-font-weight:normal'><span
    50895044style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    50905045mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    5091 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>origin atom type</span></b><span
     5046mso-bidi-theme-font:minor-latin'>origin atom type</span></b><span
    50925047style='mso-fareast-font-family:"Times New Roman"'>”) and the polyhedral
    50935048vertices (“</span><b style='mso-bidi-font-weight:normal'><span
    50945049style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    50955050mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    5096 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>target atom type</span></b><span
     5051mso-bidi-theme-font:minor-latin'>target atom type</span></b><span
    50975052style='mso-fareast-font-family:"Times New Roman"'>”). Select </span><b
    50985053style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    50995054mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    5100 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    5101 minor-latin'>P</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    5102 for the former and </span><b style='mso-bidi-font-weight:normal'><span
    5103 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    5104 mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    5105 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>O</span></b><span
     5055mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P</span></b><span
     5056style='mso-fareast-font-family:"Times New Roman"'> for the former and </span><b
     5057style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     5058mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     5059mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>O</span></b><span
    51065060style='mso-fareast-font-family:"Times New Roman"'> for the latter. Then do </span><b
    51075061style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    51085062mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    5109 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    5110 minor-latin'>Compute/Compare</span></b><span style='mso-fareast-font-family:
    5111 "Times New Roman"'> from the menu; a popup for setting Distance Angle Controls
    5112 will appear<o:p></o:p></span></p>
     5063mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Compare</span></b><span
     5064style='mso-fareast-font-family:"Times New Roman"'> from the menu; a popup for
     5065setting Distance Angle Controls will appear<o:p></o:p></span></p>
    51135066
    51145067<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    51185071 <v:imagedata src="RMCProfile-III_files/image161.png" o:title=""/>
    51195072</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=262
    5120 src="RMCProfile-III_files/image130.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
     5073src="RMCProfile-III_files/image064.gif" v:shapes="Picture_x0020_80"><![endif]></span><span
    51215074style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    51225075
    … …  
    51265079style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    51275080mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    5128 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    5129 minor-latin'>0.85</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    5130 is fine (NB: in this use the angle ranges are ignored). Press </span><b
    5131 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    5132 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    5133 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    5134 minor-latin'>OK</span></b><span style='mso-fareast-font-family:"Times New Roman"'>;
    5135 a progress bar will show the atoms being processed. The console may show some
    5136 atoms being skipped because the number of vertices wasn’t either 4
    5137 (tetrahedron) or 6 (octahedron); all but one are ok here. Because there are 432
    5138 P atoms to be looked at in this big box model, this calculation can take a
    5139 number of minutes. The General tab reappears already scrolled to the bottom<o:p></o:p></span></p>
     5081mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0.85</span></b><span
     5082style='mso-fareast-font-family:"Times New Roman"'> is fine (NB: in this use the
     5083angle ranges are ignored). Press </span><b style='mso-bidi-font-weight:normal'><span
     5084style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     5085mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     5086mso-bidi-theme-font:minor-latin'>OK</span></b><span style='mso-fareast-font-family:
     5087"Times New Roman"'>; a progress bar will show the atoms being processed. The
     5088console may show some atoms being skipped because the number of vertices wasn’t
     5089either 4 (tetrahedron) or 6 (octahedron); all but one are ok here. Because
     5090there are 432 P atoms to be looked at in this big box model, this calculation
     5091can take a number of minutes. The General tab reappears already scrolled to the
     5092bottom<o:p></o:p></span></p>
    51405093
    51415094<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    51455098 <v:imagedata src="RMCProfile-III_files/image074.png" o:title=""/>
    51465099</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=247
    5147 src="RMCProfile-III_files/image131.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
     5100src="RMCProfile-III_files/image065.gif" v:shapes="Picture_x0020_39"><![endif]></span><span
    51485101style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    51495102
    … …  
    51525105style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    51535106mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    5154 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Show Plots?</span></b><span
    5155 style='mso-fareast-font-family:"Times New Roman"'>) has appeared after the atom
    5156 selections; press it. A number of new entries will appear on the plot window;
    5157 we will discuss each in turn. Select the </span><b style='mso-bidi-font-weight:
    5158 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    5159 minor-latin;mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:
    5160 minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tet
    5161 P-O Bond for GaPO4-X_1</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    5162 tab<o:p></o:p></span></p>
     5107mso-bidi-theme-font:minor-latin'>Show Plots?</span></b><span style='mso-fareast-font-family:
     5108"Times New Roman"'>) has appeared after the atom selections; press it. A number
     5109of new entries will appear on the plot window; we will discuss each in turn.
     5110Select the </span><b style='mso-bidi-font-weight:normal'><span
     5111style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     5112mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     5113mso-bidi-theme-font:minor-latin'>Tet P-O Bond for GaPO4-X_1</span></b><span
     5114style='mso-fareast-font-family:"Times New Roman"'> tab<o:p></o:p></span></p>
    51635115
    51645116<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    … …  
    51685120 <v:imagedata src="RMCProfile-III_files/image164.png" o:title=""/>
    51695121</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=388
    5170 src="RMCProfile-III_files/image132.gif" v:shapes="Picture_x0020_81"><![endif]></span><span
     5122src="RMCProfile-III_files/image066.gif" v:shapes="Picture_x0020_81"><![endif]></span><span
    51715123style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    51725124
    … …  
    51835135 <v:imagedata src="RMCProfile-III_files/image166.png" o:title=""/>
    51845136</v:shape><![endif]--><![if !vml]><img border=0 width=468 height=151
    5185 src="RMCProfile-III_files/image133.gif" v:shapes="Picture_x0020_82"><![endif]></span><span
     5137src="RMCProfile-III_files/image067.gif" v:shapes="Picture_x0020_82"><![endif]></span><span
    51865138style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    51875139
    … …  
    51905142style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    51915143mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    5192 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Tet P-O Tilts for
    5193 GaPO4-X_1</span></b><span style='mso-fareast-font-family:"Times New Roman"'>tab<o:p></o:p></span></p>
     5144mso-bidi-theme-font:minor-latin'>Tet P-O Tilts for GaPO4-X_1 </span></b><span
     5145style='mso-fareast-font-family:"Times New Roman"'>tab and the </span><b
     5146style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     5147mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
     5148mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Tet P-O tilts
     5149for GaPO4-X_1</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     5150tab (NB: slight difference in name!). I’ve put then side-by-side.<o:p></o:p></span></p>
    51945151
    51955152<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman";
    5196 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_83" o:spid="_x0000_i1027"
    5197  type="#_x0000_t75" style='width:358.5pt;height:289.5pt;visibility:visible;
     5153mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_56" o:spid="_x0000_i1027"
     5154 type="#_x0000_t75" style='width:358.5pt;height:224.25pt;visibility:visible;
    51985155 mso-wrap-style:square'>
    5199  <v:imagedata src="RMCProfile-III_files/image168.png" o:title=""/>
    5200 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=386
    5201 src="RMCProfile-III_files/image134.gif" v:shapes="Picture_x0020_83"><![endif]></span><span
     5156 <v:imagedata src="RMCProfile-III_files/image068.png" o:title=""/>
     5157</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=299
     5158src="RMCProfile-III_files/image069.gif" v:shapes="Picture_x0020_56"><![endif]></span><span
    52025159style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    52035160
    52045161<p class=MsoNormal style='tab-stops:344.95pt'><span style='mso-fareast-font-family:
    52055162"Times New Roman"'>This gives the distribution of axial tilts of the PO<sub>4</sub>
    5206 molecules from the reference tetrahedron (aligned along the Cartesian axes).
     5163molecules from the reference tetrahedron (aligned so that the </span><!--[if gte msEquation 12]><m:oMath><m:acc><m:accPr><m:chr
     5164    m:val="&#773;"/><span style='font-family:"Cambria Math",serif;mso-ascii-font-family:
     5165   "Cambria Math";mso-fareast-font-family:"Times New Roman";mso-hansi-font-family:
     5166   "Cambria Math";font-style:italic;mso-bidi-font-style:normal'><m:ctrlPr></m:ctrlPr></span></m:accPr><m:e><i
     5167   style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math",serif;
     5168   mso-fareast-font-family:"Times New Roman"'><m:r>4</m:r></span></i></m:e></m:acc></m:oMath><![endif]--><![if !msEquation]><span
     5169style='font-size:12.0pt;font-family:"Times New Roman",serif;mso-fareast-font-family:
     5170"Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative;
     5171top:3.0pt;mso-text-raise:-3.0pt;mso-ansi-language:EN-US;mso-fareast-language:
     5172EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
     5173 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
     5174 <v:imagedata src="RMCProfile-III_files/image070.png" o:title="" chromakey="white"/>
     5175</v:shape><![endif]--><![if !vml]><img width=9 height=19
     5176src="RMCProfile-III_files/image071.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span
     5177style='mso-fareast-font-family:"Times New Roman"'><span
     5178style='mso-spacerun:yes'> </span>axes are along the Cartesian axes) on the left
     5179and the rotation vectors for the tilts colored by the tilt angle on the right.
    52075180There is an apparent split distribution centered at ~48 <span class=SpellE>deg</span>
    52085181and ~68 <span class=SpellE>deg</span> (the rather meaningless in this case
    5209 average tilt is also shown on the console). Next select </span><b
    5210 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    5211 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    5212 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    5213 minor-latin'>X-Delta</span></b><span style='mso-fareast-font-family:"Times New Roman"'>,
    5214 </span><b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    5215 mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";
    5216 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    5217 minor-latin'>Y-Delta</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    5218 and </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    5219 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    5220 "Times New Roman";mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     5182average tilt is also shown on the console); the 48 <span class=SpellE>deg</span>
     5183set are about 2 axes along (1,-1,0) and (-1,1,0) while the 68 <span
     5184class=SpellE>deg</span> set is roughly about the (0,0,-1) axis. This probably
     5185arises from the algorithm selecting different legs of the tetrahedron for
     5186calculating the tilt and actually represents the same rotation. <o:p></o:p></span></p>
     5187
     5188<p class=MsoNormal style='tab-stops:344.95pt'><span style='mso-fareast-font-family:
     5189"Times New Roman"'>Next select </span><b style='mso-bidi-font-weight:normal'><span
     5190style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     5191mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     5192mso-bidi-theme-font:minor-latin'>X-Delta</span></b><span style='mso-fareast-font-family:
     5193"Times New Roman"'>, </span><b style='mso-bidi-font-weight:normal'><span
     5194style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     5195mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
     5196mso-bidi-theme-font:minor-latin'>Y-Delta</span></b><span style='mso-fareast-font-family:
     5197"Times New Roman"'> and </span><b style='mso-bidi-font-weight:normal'><span
     5198style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     5199mso-fareast-font-family:"Times New Roman";mso-hansi-theme-font:minor-latin;
    52215200mso-bidi-theme-font:minor-latin'>Z-Delta</span></b><span style='mso-fareast-font-family:
    52225201"Times New Roman"'> tabs in turn.<o:p></o:p></span></p>
    … …  
    52285207 <v:imagedata src="RMCProfile-III_files/image170.png" o:title=""/>
    52295208</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=363
    5230 src="RMCProfile-III_files/image135.gif" v:shapes="Picture_x0020_84"><![endif]></span><span
     5209src="RMCProfile-III_files/image107.gif" v:shapes="Picture_x0020_84"><![endif]></span><span
    52315210style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    52325211
    … …  
    52685247 <v:imagedata src="RMCProfile-III_files/image172.png" o:title=""/>
    52695248</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=364
    5270 src="RMCProfile-III_files/image136.gif" v:shapes="Picture_x0020_85"><![endif]></span><span
     5249src="RMCProfile-III_files/image109.gif" v:shapes="Picture_x0020_85"><![endif]></span><span
    52715250style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    52725251
    … …  
    52845263
    52855264<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>A
    5286 production run with enough atoms to give decent statistics would be for a box that
    5287 is perhaps 12x12x8 the original unit cell and would require a 10-20 hour run
    5288 time. It would contain several thousand atoms instead of ~2600 as used here. <o:p></o:p></span></p>
     5265production run with enough atoms to give decent statistics would be for a box
     5266that is perhaps 12x12x8 the original unit cell and would require a 10-20 hour
     5267run time. It would contain several thousand atoms instead of ~2600 as used
     5268here. <o:p></o:p></span></p>
    52895269
    52905270<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><o:p>&nbsp;</o:p></span></p>

  • Tutorials/RMCProfile-III/RMCProfile-III_files/filelist.xml

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