Changeset 1203


Ignore:
Timestamp:
Jun 27, 2012 5:39:58 PM (8 years ago)
Author:
toby
Message:

improve text & pdf

Location:
tutorials/tutorial4
Files:
12 added
39 edited

Legend:

Unmodified
Added
Removed
  • tutorials/tutorial4/FapatitleExample.htm

    r1202 r1203  
    2525  <o:Author>B Toby</o:Author>
    2626  <o:LastAuthor>B Toby</o:LastAuthor>
    27   <o:Revision>5</o:Revision>
    28   <o:TotalTime>100</o:TotalTime>
    29   <o:LastPrinted>2012-06-22T19:54:00Z</o:LastPrinted>
     27  <o:Revision>16</o:Revision>
     28  <o:TotalTime>302</o:TotalTime>
     29  <o:LastPrinted>2012-06-27T21:36:00Z</o:LastPrinted>
    3030  <o:Created>2012-06-22T20:12:00Z</o:Created>
    31   <o:LastSaved>2012-06-22T23:31:00Z</o:LastSaved>
    32   <o:Pages>15</o:Pages>
    33   <o:Words>1002</o:Words>
    34   <o:Characters>5714</o:Characters>
     31  <o:LastSaved>2012-06-27T22:36:00Z</o:LastSaved>
     32  <o:Pages>14</o:Pages>
     33  <o:Words>2108</o:Words>
     34  <o:Characters>12020</o:Characters>
    3535  <o:Company>Argonne National Laboratory</o:Company>
    36   <o:Lines>47</o:Lines>
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    3939  <o:Version>14.0</o:Version>
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     789        mso-tstyle-border-top-themecolor:accent4;
     790        mso-tstyle-border-top-themetint:191;
     791        mso-tstyle-border-left:1.0pt solid #9F8AB9;
     792        mso-tstyle-border-left-themecolor:accent4;
     793        mso-tstyle-border-left-themetint:191;
     794        mso-tstyle-border-bottom:1.0pt solid #9F8AB9;
     795        mso-tstyle-border-bottom-themecolor:accent4;
     796        mso-tstyle-border-bottom-themetint:191;
     797        mso-tstyle-border-right:1.0pt solid #9F8AB9;
     798        mso-tstyle-border-right-themecolor:accent4;
     799        mso-tstyle-border-right-themetint:191;
     800        mso-tstyle-border-insideh:cell-none;
     801        mso-tstyle-border-insidev:cell-none;
     802        mso-para-margin-top:0in;
     803        mso-para-margin-bottom:0in;
     804        mso-para-margin-bottom:.0001pt;
     805        line-height:normal;
     806        color:white;
     807        mso-themecolor:background1;
     808        mso-ansi-font-weight:bold;
     809        mso-bidi-font-weight:bold;}
     810table.MsoTableMediumShading1Accent4LastRow
     811        {mso-style-name:"Medium Shading 1 - Accent 4";
     812        mso-table-condition:last-row;
     813        mso-style-priority:63;
     814        mso-style-unhide:no;
     815        mso-tstyle-border-top:2.25pt double #9F8AB9;
     816        mso-tstyle-border-top-themecolor:accent4;
     817        mso-tstyle-border-top-themetint:191;
     818        mso-tstyle-border-left:1.0pt solid #9F8AB9;
     819        mso-tstyle-border-left-themecolor:accent4;
     820        mso-tstyle-border-left-themetint:191;
     821        mso-tstyle-border-bottom:1.0pt solid #9F8AB9;
     822        mso-tstyle-border-bottom-themecolor:accent4;
     823        mso-tstyle-border-bottom-themetint:191;
     824        mso-tstyle-border-right:1.0pt solid #9F8AB9;
     825        mso-tstyle-border-right-themecolor:accent4;
     826        mso-tstyle-border-right-themetint:191;
     827        mso-tstyle-border-insideh:cell-none;
     828        mso-tstyle-border-insidev:cell-none;
     829        mso-para-margin-top:0in;
     830        mso-para-margin-bottom:0in;
     831        mso-para-margin-bottom:.0001pt;
     832        line-height:normal;
     833        mso-ansi-font-weight:bold;
     834        mso-bidi-font-weight:bold;}
     835table.MsoTableMediumShading1Accent4FirstCol
     836        {mso-style-name:"Medium Shading 1 - Accent 4";
     837        mso-table-condition:first-column;
     838        mso-style-priority:63;
     839        mso-style-unhide:no;
     840        mso-ansi-font-weight:bold;
     841        mso-bidi-font-weight:bold;}
     842table.MsoTableMediumShading1Accent4LastCol
     843        {mso-style-name:"Medium Shading 1 - Accent 4";
     844        mso-table-condition:last-column;
     845        mso-style-priority:63;
     846        mso-style-unhide:no;
     847        mso-ansi-font-weight:bold;
     848        mso-bidi-font-weight:bold;}
     849table.MsoTableMediumShading1Accent4OddColumn
     850        {mso-style-name:"Medium Shading 1 - Accent 4";
     851        mso-table-condition:odd-column;
     852        mso-style-priority:63;
     853        mso-style-unhide:no;
     854        mso-tstyle-shading:#DFD8E8;
     855        mso-tstyle-shading-themecolor:accent4;
     856        mso-tstyle-shading-themetint:63;}
     857table.MsoTableMediumShading1Accent4OddRow
     858        {mso-style-name:"Medium Shading 1 - Accent 4";
     859        mso-table-condition:odd-row;
     860        mso-style-priority:63;
     861        mso-style-unhide:no;
     862        mso-tstyle-shading:#DFD8E8;
     863        mso-tstyle-shading-themecolor:accent4;
     864        mso-tstyle-shading-themetint:63;
     865        mso-tstyle-border-insideh:cell-none;
     866        mso-tstyle-border-insidev:cell-none;}
     867table.MsoTableMediumShading1Accent4EvenRow
     868        {mso-style-name:"Medium Shading 1 - Accent 4";
     869        mso-table-condition:even-row;
     870        mso-style-priority:63;
     871        mso-style-unhide:no;
     872        mso-tstyle-border-insideh:cell-none;
     873        mso-tstyle-border-insidev:cell-none;}
     874table.MsoTableMediumGrid2Accent4
     875        {mso-style-name:"Medium Grid 2 - Accent 4";
     876        mso-tstyle-rowband-size:1;
     877        mso-tstyle-colband-size:1;
     878        mso-style-priority:68;
     879        mso-style-unhide:no;
     880        border:solid #8064A2 1.0pt;
     881        mso-border-themecolor:accent4;
     882        mso-padding-alt:0in 5.4pt 0in 5.4pt;
     883        mso-border-insideh:1.0pt solid #8064A2;
     884        mso-border-insideh-themecolor:accent4;
     885        mso-border-insidev:1.0pt solid #8064A2;
     886        mso-border-insidev-themecolor:accent4;
     887        mso-tstyle-shading:#DFD8E8;
     888        mso-tstyle-shading-themecolor:accent4;
     889        mso-tstyle-shading-themetint:63;
     890        mso-para-margin:0in;
     891        mso-para-margin-bottom:.0001pt;
     892        mso-pagination:widow-orphan;
     893        font-size:10.0pt;
     894        font-family:Calibri;
     895        mso-ascii-font-family:Calibri;
     896        mso-ascii-theme-font:major-latin;
     897        mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF";
     898        mso-fareast-theme-font:major-fareast;
     899        mso-hansi-font-family:Calibri;
     900        mso-hansi-theme-font:major-latin;
     901        mso-bidi-font-family:"Times New Roman";
     902        mso-bidi-theme-font:major-bidi;
     903        color:black;
     904        mso-themecolor:text1;}
     905table.MsoTableMediumGrid2Accent4FirstRow
     906        {mso-style-name:"Medium Grid 2 - Accent 4";
     907        mso-table-condition:first-row;
     908        mso-style-priority:68;
     909        mso-style-unhide:no;
     910        mso-tstyle-shading:#F2EFF6;
     911        mso-tstyle-shading-themecolor:accent4;
     912        mso-tstyle-shading-themetint:25;
     913        color:black;
     914        mso-themecolor:text1;
     915        mso-ansi-font-weight:bold;
     916        mso-bidi-font-weight:bold;}
     917table.MsoTableMediumGrid2Accent4LastRow
     918        {mso-style-name:"Medium Grid 2 - Accent 4";
     919        mso-table-condition:last-row;
     920        mso-style-priority:68;
     921        mso-style-unhide:no;
     922        mso-tstyle-shading:white;
     923        mso-tstyle-shading-themecolor:background1;
     924        mso-tstyle-border-top:1.5pt solid black;
     925        mso-tstyle-border-top-themecolor:text1;
     926        mso-tstyle-border-left:cell-none;
     927        mso-tstyle-border-bottom:cell-none;
     928        mso-tstyle-border-right:cell-none;
     929        mso-tstyle-border-insideh:cell-none;
     930        mso-tstyle-border-insidev:cell-none;
     931        color:black;
     932        mso-themecolor:text1;
     933        mso-ansi-font-weight:bold;
     934        mso-bidi-font-weight:bold;}
     935table.MsoTableMediumGrid2Accent4FirstCol
     936        {mso-style-name:"Medium Grid 2 - Accent 4";
     937        mso-table-condition:first-column;
     938        mso-style-priority:68;
     939        mso-style-unhide:no;
     940        mso-tstyle-shading:white;
     941        mso-tstyle-shading-themecolor:background1;
     942        mso-tstyle-border-top:cell-none;
     943        mso-tstyle-border-left:cell-none;
     944        mso-tstyle-border-bottom:cell-none;
     945        mso-tstyle-border-right:cell-none;
     946        mso-tstyle-border-insideh:cell-none;
     947        mso-tstyle-border-insidev:cell-none;
     948        color:black;
     949        mso-themecolor:text1;
     950        mso-ansi-font-weight:bold;
     951        mso-bidi-font-weight:bold;}
     952table.MsoTableMediumGrid2Accent4LastCol
     953        {mso-style-name:"Medium Grid 2 - Accent 4";
     954        mso-table-condition:last-column;
     955        mso-style-priority:68;
     956        mso-style-unhide:no;
     957        mso-tstyle-shading:#E5DFEC;
     958        mso-tstyle-shading-themecolor:accent4;
     959        mso-tstyle-shading-themetint:51;
     960        mso-tstyle-border-top:cell-none;
     961        mso-tstyle-border-left:cell-none;
     962        mso-tstyle-border-bottom:cell-none;
     963        mso-tstyle-border-right:cell-none;
     964        mso-tstyle-border-insideh:cell-none;
     965        mso-tstyle-border-insidev:cell-none;
     966        color:black;
     967        mso-themecolor:text1;
     968        mso-ansi-font-weight:normal;
     969        mso-bidi-font-weight:normal;}
     970table.MsoTableMediumGrid2Accent4OddColumn
     971        {mso-style-name:"Medium Grid 2 - Accent 4";
     972        mso-table-condition:odd-column;
     973        mso-style-priority:68;
     974        mso-style-unhide:no;
     975        mso-tstyle-shading:#BFB1D0;
     976        mso-tstyle-shading-themecolor:accent4;
     977        mso-tstyle-shading-themetint:127;}
     978table.MsoTableMediumGrid2Accent4OddRow
     979        {mso-style-name:"Medium Grid 2 - Accent 4";
     980        mso-table-condition:odd-row;
     981        mso-style-priority:68;
     982        mso-style-unhide:no;
     983        mso-tstyle-shading:#BFB1D0;
     984        mso-tstyle-shading-themecolor:accent4;
     985        mso-tstyle-shading-themetint:127;
     986        mso-tstyle-border-insideh:.75pt solid #8064A2;
     987        mso-tstyle-border-insideh-themecolor:accent4;
     988        mso-tstyle-border-insidev:.75pt solid #8064A2;
     989        mso-tstyle-border-insidev-themecolor:accent4;}
     990table.MsoTableMediumGrid2Accent4NWCell
     991        {mso-style-name:"Medium Grid 2 - Accent 4";
     992        mso-table-condition:nw-cell;
     993        mso-style-priority:68;
     994        mso-style-unhide:no;
     995        mso-tstyle-shading:white;
     996        mso-tstyle-shading-themecolor:background1;}
     997table.MsoTableMediumGrid3Accent4
     998        {mso-style-name:"Medium Grid 3 - Accent 4";
     999        mso-tstyle-rowband-size:1;
     1000        mso-tstyle-colband-size:1;
     1001        mso-style-priority:69;
     1002        mso-style-unhide:no;
     1003        border:solid white 1.0pt;
     1004        mso-border-themecolor:background1;
     1005        mso-padding-alt:0in 5.4pt 0in 5.4pt;
     1006        mso-border-insideh:.75pt solid white;
     1007        mso-border-insideh-themecolor:background1;
     1008        mso-border-insidev:.75pt solid white;
     1009        mso-border-insidev-themecolor:background1;
     1010        mso-tstyle-shading:#DFD8E8;
     1011        mso-tstyle-shading-themecolor:accent4;
     1012        mso-tstyle-shading-themetint:63;
     1013        mso-para-margin:0in;
     1014        mso-para-margin-bottom:.0001pt;
     1015        mso-pagination:widow-orphan;
     1016        font-size:10.0pt;
     1017        font-family:Cambria;}
     1018table.MsoTableMediumGrid3Accent4FirstRow
     1019        {mso-style-name:"Medium Grid 3 - Accent 4";
     1020        mso-table-condition:first-row;
     1021        mso-style-priority:69;
     1022        mso-style-unhide:no;
     1023        mso-tstyle-shading:#8064A2;
     1024        mso-tstyle-shading-themecolor:accent4;
     1025        mso-tstyle-border-top:1.0pt solid white;
     1026        mso-tstyle-border-top-themecolor:background1;
     1027        mso-tstyle-border-left:1.0pt solid white;
     1028        mso-tstyle-border-left-themecolor:background1;
     1029        mso-tstyle-border-bottom:3.0pt solid white;
     1030        mso-tstyle-border-bottom-themecolor:background1;
     1031        mso-tstyle-border-right:1.0pt solid white;
     1032        mso-tstyle-border-right-themecolor:background1;
     1033        mso-tstyle-border-insideh:cell-none;
     1034        mso-tstyle-border-insidev:1.0pt solid white;
     1035        mso-tstyle-border-insidev-themecolor:background1;
     1036        color:white;
     1037        mso-themecolor:background1;
     1038        mso-ansi-font-weight:bold;
     1039        mso-bidi-font-weight:bold;
     1040        mso-ansi-font-style:normal;
     1041        mso-bidi-font-style:normal;}
     1042table.MsoTableMediumGrid3Accent4LastRow
     1043        {mso-style-name:"Medium Grid 3 - Accent 4";
     1044        mso-table-condition:last-row;
     1045        mso-style-priority:69;
     1046        mso-style-unhide:no;
     1047        mso-tstyle-shading:#8064A2;
     1048        mso-tstyle-shading-themecolor:accent4;
     1049        mso-tstyle-border-top:3.0pt solid white;
     1050        mso-tstyle-border-top-themecolor:background1;
     1051        mso-tstyle-border-left:1.0pt solid white;
     1052        mso-tstyle-border-left-themecolor:background1;
     1053        mso-tstyle-border-bottom:1.0pt solid white;
     1054        mso-tstyle-border-bottom-themecolor:background1;
     1055        mso-tstyle-border-right:1.0pt solid white;
     1056        mso-tstyle-border-right-themecolor:background1;
     1057        mso-tstyle-border-insideh:cell-none;
     1058        mso-tstyle-border-insidev:1.0pt solid white;
     1059        mso-tstyle-border-insidev-themecolor:background1;
     1060        color:white;
     1061        mso-themecolor:background1;
     1062        mso-ansi-font-weight:bold;
     1063        mso-bidi-font-weight:bold;
     1064        mso-ansi-font-style:normal;
     1065        mso-bidi-font-style:normal;}
     1066table.MsoTableMediumGrid3Accent4FirstCol
     1067        {mso-style-name:"Medium Grid 3 - Accent 4";
     1068        mso-table-condition:first-column;
     1069        mso-style-priority:69;
     1070        mso-style-unhide:no;
     1071        mso-tstyle-shading:#8064A2;
     1072        mso-tstyle-shading-themecolor:accent4;
     1073        mso-tstyle-border-left:1.0pt solid white;
     1074        mso-tstyle-border-left-themecolor:background1;
     1075        mso-tstyle-border-right:3.0pt solid white;
     1076        mso-tstyle-border-right-themecolor:background1;
     1077        mso-tstyle-border-insideh:cell-none;
     1078        mso-tstyle-border-insidev:cell-none;
     1079        color:white;
     1080        mso-themecolor:background1;
     1081        mso-ansi-font-weight:bold;
     1082        mso-bidi-font-weight:bold;
     1083        mso-ansi-font-style:normal;
     1084        mso-bidi-font-style:normal;}
     1085table.MsoTableMediumGrid3Accent4LastCol
     1086        {mso-style-name:"Medium Grid 3 - Accent 4";
     1087        mso-table-condition:last-column;
     1088        mso-style-priority:69;
     1089        mso-style-unhide:no;
     1090        mso-tstyle-shading:#8064A2;
     1091        mso-tstyle-shading-themecolor:accent4;
     1092        mso-tstyle-border-top:cell-none;
     1093        mso-tstyle-border-left:3.0pt solid white;
     1094        mso-tstyle-border-left-themecolor:background1;
     1095        mso-tstyle-border-bottom:cell-none;
     1096        mso-tstyle-border-right:cell-none;
     1097        mso-tstyle-border-insideh:cell-none;
     1098        mso-tstyle-border-insidev:cell-none;
     1099        color:white;
     1100        mso-themecolor:background1;
     1101        mso-ansi-font-weight:bold;
     1102        mso-bidi-font-weight:bold;
     1103        mso-ansi-font-style:normal;
     1104        mso-bidi-font-style:normal;}
     1105table.MsoTableMediumGrid3Accent4OddColumn
     1106        {mso-style-name:"Medium Grid 3 - Accent 4";
     1107        mso-table-condition:odd-column;
     1108        mso-style-priority:69;
     1109        mso-style-unhide:no;
     1110        mso-tstyle-shading:#BFB1D0;
     1111        mso-tstyle-shading-themecolor:accent4;
     1112        mso-tstyle-shading-themetint:127;
     1113        mso-tstyle-border-top:1.0pt solid white;
     1114        mso-tstyle-border-top-themecolor:background1;
     1115        mso-tstyle-border-left:1.0pt solid white;
     1116        mso-tstyle-border-left-themecolor:background1;
     1117        mso-tstyle-border-bottom:1.0pt solid white;
     1118        mso-tstyle-border-bottom-themecolor:background1;
     1119        mso-tstyle-border-right:1.0pt solid white;
     1120        mso-tstyle-border-right-themecolor:background1;
     1121        mso-tstyle-border-insideh:cell-none;
     1122        mso-tstyle-border-insidev:cell-none;}
     1123table.MsoTableMediumGrid3Accent4OddRow
     1124        {mso-style-name:"Medium Grid 3 - Accent 4";
     1125        mso-table-condition:odd-row;
     1126        mso-style-priority:69;
     1127        mso-style-unhide:no;
     1128        mso-tstyle-shading:#BFB1D0;
     1129        mso-tstyle-shading-themecolor:accent4;
     1130        mso-tstyle-shading-themetint:127;
     1131        mso-tstyle-border-top:1.0pt solid white;
     1132        mso-tstyle-border-top-themecolor:background1;
     1133        mso-tstyle-border-left:1.0pt solid white;
     1134        mso-tstyle-border-left-themecolor:background1;
     1135        mso-tstyle-border-bottom:1.0pt solid white;
     1136        mso-tstyle-border-bottom-themecolor:background1;
     1137        mso-tstyle-border-right:1.0pt solid white;
     1138        mso-tstyle-border-right-themecolor:background1;
     1139        mso-tstyle-border-insideh:1.0pt solid white;
     1140        mso-tstyle-border-insideh-themecolor:background1;
     1141        mso-tstyle-border-insidev:1.0pt solid white;
     1142        mso-tstyle-border-insidev-themecolor:background1;}
    4791143</style>
    4801144<![endif]--><!--[if gte mso 9]><xml>
     
    4901154<div class=WordSection1>
    4911155
    492 <p class=MsoNormal>Se<span style='mso-fareast-font-family:"Times New Roman"'>e <a
     1156<h2><span class=SpellE>Fluoroapatite</span> GSAS/EXPGUI Example</h2>
     1157
     1158<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1159
     1160<p class=MsoNormal>This example uses a fits the structure of <span
     1161class=SpellE><span class=GramE>fluoroapatite</span></span><span class=GramE> <span
     1162style="mso-spacerun:yes">&nbsp;</span>to</span> laboratory x-ray data.<span
     1163style="mso-spacerun:yes">&nbsp; </span>Se<span style='mso-fareast-font-family:
     1164"Times New Roman"'>e <a
    4931165href="https://subversion.xor.aps.anl.gov/trac/EXPGUI/browser/tutorials/tutorial4"><span
    4941166class=icon><span style='color:blue'>https://subversion.xor.aps.anl.gov/trac/EXPGUI/browser/tutorials/tutorial4</span></span></a>
    495 for files. Download and expand the FAP.zip file or download the four files that
    496 are contained (FAP.GSA, <span class=SpellE>FAP.cif</span>, FapatitleExample.pdf,
    497 INST_XRY.PRM) one at <span class=SpellE>at</span> time. To download, click on
    498 the file and then use &quot;Download in other formats:&quot; Original Format to
    499 start the download (at bottom of page) to do this.</span></p>
     1167to download the three files needed to work through this example (FAP.GSA, <span
     1168class=SpellE>FAP.cif</span>, INST_XRY.PRM) one at time (To download, click on
     1169the file and then use at bottom of page &quot;Download in other formats:&quot;
     1170Original Format to start the download). Or, click on <a
     1171href="https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial4/FAP.zip">https://subversion.xor.aps.anl.gov/EXPGUI/tutorials/tutorial4/FAP.zip</a>
     1172to download four files (FAP.GSA, <span class=SpellE>FAP.cif</span>, INST_XRY.PRM
     1173plus FapatitleExample.pdf) one at <span class=SpellE>at</span> time.</span></p>
    5001174
    5011175<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    5021176
    503 <p class=MsoNormal>Start EXPGUI</p>
     1177<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
     1178 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
     1179 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
     1180 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
     1181  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
     1182  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
     1183  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
     1184  0in 5.4pt 0in 5.4pt'>
     1185  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
     1186  mso-themecolor:background1'>Step 1. Start EXPGUI<o:p></o:p></span></b></p>
     1187  </td>
     1188 </tr>
     1189</table>
     1190
     1191<p class=MsoNormal>Starting EXPGUI is different on different operating systems,
     1192but once EXPGUI is started, the window below is displayed:</p>
    5041193
    5051194<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    5231212 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    5241213 <o:lock v:ext="edit" aspectratio="t"/>
    525 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1060" type="#_x0000_t75"
     1214</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1025" type="#_x0000_t75"
    5261215 style='width:404pt;height:291pt;visibility:visible;mso-wrap-style:square'>
    5271216 <v:imagedata src="FapatitleExample_files/image001.png" o:title=""/>
     
    5291218src="FapatitleExample_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    5301219
    531 <p class=MsoNormal>Enter a name for the experiment file (your choice).<span
    532 style="mso-spacerun:yes">&nbsp; </span>Press Read. Since this is a file we want
    533 to create we get a warning box:</p>
     1220<p class=MsoNormal>Here, enter a name for the experiment file (your
     1221choice).<span style="mso-spacerun:yes">&nbsp; </span>Press <b style='mso-bidi-font-weight:
     1222normal'>Read</b>. Since this is a file we want to create as new, rather than
     1223one exists, we get a warning box:</p>
    5341224
    5351225<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    536  id="Picture_x0020_2" o:spid="_x0000_i1059" type="#_x0000_t75" style='width:404pt;
     1226 id="Picture_x0020_2" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:404pt;
    5371227 height:122pt;visibility:visible;mso-wrap-style:square'>
    5381228 <v:imagedata src="FapatitleExample_files/image003.png" o:title=""/>
     
    5401230src="FapatitleExample_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
    5411231
    542 <p class=MsoNormal>Press Create and enter an arbitrary title (for your own
    543 use):</p>
     1232<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Create</b> and
     1233enter an arbitrary title (for your own use) in the next window:</p>
    5441234
    5451235<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    546  id="Picture_x0020_3" o:spid="_x0000_i1058" type="#_x0000_t75" style='width:402pt;
     1236 id="Picture_x0020_3" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:402pt;
    5471237 height:106pt;visibility:visible;mso-wrap-style:square'>
    5481238 <v:imagedata src="FapatitleExample_files/image005.png" o:title=""/>
     
    5501240src="FapatitleExample_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    5511241
    552 <p class=MsoNormal>Press Continue. EXPGUI then opens and brings you to the
    553 phase panel (this is a hint). Note that almost all other tabs are disabled
    554 (also a hint).</p>
     1242<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Continue</b>.
     1243EXPGUI then opens the main window (see below) and brings you to the phase panel
     1244(this is a hint as to what you need to do). Note that almost all other tabs are
     1245disabled (also a hint).</p>
    5551246
    5561247<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    557  id="Picture_x0020_4" o:spid="_x0000_i1057" type="#_x0000_t75" style='width:445pt;
     1248 id="Picture_x0020_4" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:445pt;
    5581249 height:306pt;visibility:visible;mso-wrap-style:square'>
    5591250 <v:imagedata src="FapatitleExample_files/image007.png" o:title=""/>
     
    5611252src="FapatitleExample_files/image008.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
    5621253
    563 <p class=MsoNormal>Press Add Phase to enter the structural information. Note
    564 that we are going to read a cell and atoms in one step, but this can be done in
    565 different steps. This information can be read from a file or be typed into
    566 windows. </p>
     1254<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
     1255 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
     1256 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
     1257 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
     1258  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
     1259  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
     1260  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
     1261  0in 5.4pt 0in 5.4pt'>
     1262  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
     1263  mso-themecolor:background1'>Step 2. Add a Phase to the Experiment<o:p></o:p></span></b></p>
     1264  </td>
     1265 </tr>
     1266</table>
     1267
     1268<p class=MsoNormal>Now press <b style='mso-bidi-font-weight:normal'>Add Phase</b>
     1269to enter the structural information. Note that we are going to read a cell and
     1270atoms in one step, but this can be done in multiple steps. This information can
     1271be read from a file or be typed into windows. </p>
    5671272
    5681273<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    569  id="Picture_x0020_5" o:spid="_x0000_i1056" type="#_x0000_t75" style='width:523pt;
    570  height:155pt;visibility:visible;mso-wrap-style:square'>
     1274 id="Picture_x0020_5" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:433pt;
     1275 height:128pt;visibility:visible;mso-wrap-style:square'>
    5711276 <v:imagedata src="FapatitleExample_files/image009.png" o:title=""/>
    572 </v:shape><![endif]--><![if !vml]><img border=0 width=525 height=157
     1277</v:shape><![endif]--><![if !vml]><img border=0 width=435 height=130
    5731278src="FapatitleExample_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
    5741279
    575 <p class=MsoNormal>Here we read from a CIF file by changing <span class=SpellE>PowderCell</span>
    576 to CIF. This brings up a window where we can select the CIF file (note this
    577 window will appear different depending on the operating system):</p>
     1280<p class=MsoNormal>Here we read from a CIF file by changing <span class=SpellE><b
     1281style='mso-bidi-font-weight:normal'>PowderCell</b></span><b style='mso-bidi-font-weight:
     1282normal'> .CEL file</b> to <b style='mso-bidi-font-weight:normal'>Crystallographic
     1283Information File (CIF)</b>. This brings up a window where we can select the CIF
     1284file (note this window will appear different depending on the operating
     1285system):</p>
    5781286
    5791287<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    580  id="Picture_x0020_6" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:474pt;
    581  height:240pt;visibility:visible;mso-wrap-style:square'>
     1288 id="Picture_x0020_6" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:388pt;
     1289 height:196pt;visibility:visible;mso-wrap-style:square'>
    5821290 <v:imagedata src="FapatitleExample_files/image011.png" o:title=""/>
    583 </v:shape><![endif]--><![if !vml]><img border=0 width=476 height=242
     1291</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=198
    5841292src="FapatitleExample_files/image012.png" v:shapes="Picture_x0020_6"><![endif]></span></p>
    5851293
    586 <p class=MsoNormal>Press Open. Lattice/space group information is loaded into
    587 the window for us:</p>
     1294<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Open</b>.
     1295Lattice/space group information is loaded into the previous window for us:</p>
    5881296
    5891297<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    590  id="Picture_x0020_7" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:493pt;
    591  height:139pt;visibility:visible;mso-wrap-style:square'>
     1298 id="Picture_x0020_7" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:450pt;
     1299 height:127pt;visibility:visible;mso-wrap-style:square'>
    5921300 <v:imagedata src="FapatitleExample_files/image013.png" o:title=""/>
    593 </v:shape><![endif]--><![if !vml]><img border=0 width=495 height=141
     1301</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=129
    5941302src="FapatitleExample_files/image014.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
    5951303
    596 <p class=MsoNormal>Look this information <span class=GramE>over,</span> it is
    597 not always correct &#8211; particularly the space group (at least one space is
    598 needed here between the P and the 6, for example). Here all is OK so, press
    599 Continue. EXPGUI shows the generated symmetry operations:</p>
     1304<p class=MsoNormal>Look this information over; it is not always correct &#8211;
     1305particularly check the space group (at least one space is needed here between
     1306the P and the 6, for example). Here all is OK so, press <b style='mso-bidi-font-weight:
     1307normal'>Continue</b>. EXPGUI then shows the generated symmetry operations:</p>
    6001308
    6011309<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    602  id="Picture_x0020_8" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:394pt;
     1310 id="Picture_x0020_8" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:394pt;
    6031311 height:278pt;visibility:visible;mso-wrap-style:square'>
    6041312 <v:imagedata src="FapatitleExample_files/image015.png" o:title=""/>
     
    6071315
    6081316<p class=MsoNormal>It is a good idea to check these against the International
    609 Tables Volume A. These are what <span class=GramE>was</span> wanted, so we
    610 press Continue. Next we see the atoms:</p>
     1317Tables Volume A. These are correct, so we press <b style='mso-bidi-font-weight:
     1318normal'>Continue</b>. Next we need to add atoms. Since these were read from the
     1319CIF, EXPGUI now opens a new window where we can see the atoms read from the
     1320file:</p>
    6111321
    6121322<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
    6131323style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    614  id="Picture_x0020_9" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:374pt;
     1324 id="Picture_x0020_9" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:374pt;
    6151325 height:225pt;visibility:visible;mso-wrap-style:square'>
    6161326 <v:imagedata src="FapatitleExample_files/image017.png" o:title=""/>
     
    6181328src="FapatitleExample_files/image018.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
    6191329
    620 <p class=MsoNormal>Note that these <span class=SpellE>Uiso</span> values are very
    621 large! This CIF must have them wrong. We can change them now, but we will deal
    622 with this later. Otherwise the input is OK, so press Add Atoms to continue. Now
    623 the Phase panel has been filled out with our first (and in this case, only)
    624 phase. Note we can now access the Powder panel. So lets do that. Now we will
     1330<p class=MsoNormal>Note that these <span class=SpellE>U<sub>iso</sub></span>
     1331values are very large! This CIF must have them wrong. We can change them now by
     1332typing in values, but instead we will deal with this later. The input is otherwise
     1333OK, so press <b style='mso-bidi-font-weight:normal'>Add Atoms</b> to continue.
     1334Now the <b style='mso-bidi-font-weight:normal'>Phase</b> panel has been filled
     1335out with our first (and in this case, only) phase. Note we can now access the <b
     1336style='mso-bidi-font-weight:normal'>Powder</b> panel. </p>
     1337
     1338<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
     1339 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
     1340 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
     1341 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
     1342  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
     1343  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
     1344  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
     1345  0in 5.4pt 0in 5.4pt'>
     1346  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
     1347  mso-themecolor:background1'>Step 3. Add a Powder Dataset to the Experiment<o:p></o:p></span></b></p>
     1348  </td>
     1349 </tr>
     1350</table>
     1351
     1352<p class=MsoNormal>So lets do that, click on the <b style='mso-bidi-font-weight:
     1353normal'>Powder</b> tab near the top to open the panel seen below. Now we will
    6251354add data (a histogram in GSAS jargon).</p>
    6261355
    6271356<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
    6281357style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    629  id="Picture_x0020_10" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:419pt;
     1358 id="Picture_x0020_10" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:419pt;
    6301359 height:289pt;visibility:visible;mso-wrap-style:square'>
    6311360 <v:imagedata src="FapatitleExample_files/image019.png" o:title=""/>
     
    6331362src="FapatitleExample_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
    6341363
    635 <p class=MsoNormal>Press Add New Histogram (at bottom). Here we will enter the
    636 data file name by pressing the upper Select File button</p>
     1364<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Add New
     1365Histogram</b> button (at bottom). The window below opens. Here we will enter
     1366the data file name by pressing the <i style='mso-bidi-font-style:normal'>upper</i>
     1367<b style='mso-bidi-font-weight:normal'>Select File</b> button</p>
    6371368
    6381369<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    639  id="Picture_x0020_11" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:464pt;
    640  height:273pt;visibility:visible;mso-wrap-style:square'>
     1370 id="Picture_x0020_11" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:338pt;
     1371 height:199pt;visibility:visible;mso-wrap-style:square'>
    6411372 <v:imagedata src="FapatitleExample_files/image021.png" o:title=""/>
    642 </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=275
     1373</v:shape><![endif]--><![if !vml]><img border=0 width=340 height=201
    6431374src="FapatitleExample_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    6441375
    645 <p class=MsoNormal>Select the FAP.GSA data file:</p>
     1376<p class=MsoNormal>The file selection window opens. Select the FAP.GSA data
     1377file:</p>
    6461378
    6471379<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    648  id="Picture_x0020_12" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:435pt;
    649  height:238pt;visibility:visible;mso-wrap-style:square'>
     1380 id="Picture_x0020_12" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:340pt;
     1381 height:186pt;visibility:visible;mso-wrap-style:square'>
    6501382 <v:imagedata src="FapatitleExample_files/image023.png" o:title=""/>
    651 </v:shape><![endif]--><![if !vml]><img border=0 width=437 height=240
     1383</v:shape><![endif]--><![if !vml]><img border=0 width=342 height=188
    6521384src="FapatitleExample_files/image024.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
    6531385
    654 <p class=MsoNormal>Then press Open. We now need an instrument parameter file to
    655 specify the data type, provide default peak widths etc. We will use a
    656 GSAS-distributed file for this. Press the lower Select file button and select
    657 file INST_XRY.PRM</p>
     1386<p class=MsoNormal>Then press <b style='mso-bidi-font-weight:normal'>Open</b>. We
     1387now need an instrument parameter file to specify the data type, to provide
     1388default peak widths, etc. We will use a GSAS-distributed file for this. Press
     1389the <i style='mso-bidi-font-style:normal'>lower</i> <b style='mso-bidi-font-weight:
     1390normal'>Select File</b> button and select file INST_XRY.PRM</p>
    6581391
    6591392<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    660  id="Picture_x0020_13" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:425pt;
    661  height:257pt;visibility:visible;mso-wrap-style:square'>
     1393 id="Picture_x0020_13" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:319pt;
     1394 height:193pt;visibility:visible;mso-wrap-style:square'>
    6621395 <v:imagedata src="FapatitleExample_files/image025.png" o:title=""/>
    663 </v:shape><![endif]--><![if !vml]><img border=0 width=427 height=259
     1396</v:shape><![endif]--><![if !vml]><img border=0 width=321 height=195
    6641397src="FapatitleExample_files/image026.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
    6651398
    666 <p class=MsoNormal><span class=GramE>The press Open.</span> You may get a warning
    667 that you can ignore (just press OK):</p>
     1399<p class=MsoNormal>Then press <b style='mso-bidi-font-weight:normal'>Open</b>.
     1400You may get a warning that you can ignore (just press OK):</p>
    6681401
    6691402<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    670  id="Picture_x0020_14" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:441pt;
    671  height:149pt;visibility:visible;mso-wrap-style:square'>
     1403 id="Picture_x0020_14" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:344pt;
     1404 height:116pt;visibility:visible;mso-wrap-style:square'>
    6721405 <v:imagedata src="FapatitleExample_files/image027.png" o:title=""/>
    673 </v:shape><![endif]--><![if !vml]><img border=0 width=443 height=151
     1406</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=118
    6741407src="FapatitleExample_files/image028.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    6751408
    6761409<p class=MsoNormal>The powder histogram information is now ready to be added to
    6771410the experiment, but before we do that we might want to change the data limit to
    678 use less data. One can use RAWPLOT to look at the data, but here lets use all
    679 the data (to 130 degrees). </p>
     1411use less data. One can use RAWPLOT to look at the data, but here letÕs use all the
     1412data (to 130 degrees). </p>
    6801413
    6811414<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    682  id="Picture_x0020_15" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:435pt;
    683  height:264pt;visibility:visible;mso-wrap-style:square'>
     1415 id="Picture_x0020_15" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:388pt;
     1416 height:236pt;visibility:visible;mso-wrap-style:square'>
    6841417 <v:imagedata src="FapatitleExample_files/image029.png" o:title=""/>
    685 </v:shape><![endif]--><![if !vml]><img border=0 width=437 height=266
     1418</v:shape><![endif]--><![if !vml]><img border=0 width=390 height=238
    6861419src="FapatitleExample_files/image030.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
    6871420
    688 <p class=MsoNormal>Press Add to add the data.<span
    689 style="mso-spacerun:yes">&nbsp; </span>We see this in the Histogram panel:</p>
     1421<p class=MsoNormal>Press the <b style='mso-bidi-font-weight:normal'>Add</b> button
     1422to add the data.<span style="mso-spacerun:yes">&nbsp; </span>The data are read
     1423into GSAS and the window is closed. We can now see that a data set is
     1424referenced in the <b style='mso-bidi-font-weight:normal'>Powder</b> panel:</p>
    6901425
    6911426<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    692  id="Picture_x0020_16" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:610pt;
    693  height:427pt;visibility:visible;mso-wrap-style:square'>
     1427 id="Picture_x0020_16" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:448pt;
     1428 height:314pt;visibility:visible;mso-wrap-style:square'>
    6941429 <v:imagedata src="FapatitleExample_files/image031.png" o:title=""/>
    695 </v:shape><![endif]--><![if !vml]><img border=0 width=612 height=429
    696 src="FapatitleExample_files/image032.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1430</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=316
     1431src="FapatitleExample_files/image032.png" v:shapes="Picture_x0020_16"><![endif]><o:p></o:p></span></p>
    6971432
    6981433<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    6991434
    700 <p class=MsoNormal>Before we do any refinement, we should see what the pattern
    701 looks like. On the controls panel set the number of cycles to zero:</p>
     1435<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
     1436 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
     1437 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
     1438 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
     1439  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
     1440  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
     1441  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
     1442  0in 5.4pt 0in 5.4pt'>
     1443  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
     1444  mso-themecolor:background1'>Step 4. Inspect the Computed Pattern<o:p></o:p></span></b></p>
     1445  </td>
     1446 </tr>
     1447</table>
     1448
     1449<p class=MsoNormal>Before we do any refinements, we should see what the computed
     1450pattern from our input parameters looks like. To prevent changes being made to
     1451any <span class=SpellE>refinable</span> parameters, go to the <b
     1452style='mso-bidi-font-weight:normal'>LS Controls</b> panel and set the <b
     1453style='mso-bidi-font-weight:normal'>Number of Cycles</b> to 0 (middle of panel):</p>
    7021454
    7031455<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    704  id="Picture_x0020_17" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:623pt;
    705  height:434pt;visibility:visible;mso-wrap-style:square'>
     1456 id="Picture_x0020_17" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:444pt;
     1457 height:309pt;visibility:visible;mso-wrap-style:square'>
    7061458 <v:imagedata src="FapatitleExample_files/image033.png" o:title=""/>
    707 </v:shape><![endif]--><![if !vml]><img border=0 width=625 height=436
     1459</v:shape><![endif]--><![if !vml]><img border=0 width=446 height=311
    7081460src="FapatitleExample_files/image034.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    7091461
    710 <p class=MsoNormal>To start running press the <span class=SpellE>powpref</span>
    711 button</p>
     1462<p class=MsoNormal>We now need to run POWPREF and GENLES. To start running the
     1463first, press the <span class=SpellE><b style='mso-bidi-font-weight:normal'>powpref</b></span>
     1464button on the toolbar near the panel top (it can also be run from the item found
     1465on the Powder menu). A terminal window will pop up and show the following
     1466output:</p>
    7121467
    7131468<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    714  id="Picture_x0020_18" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:483pt;
    715  height:335pt;visibility:visible;mso-wrap-style:square'>
     1469 id="Picture_x0020_18" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:454pt;
     1470 height:315pt;visibility:visible;mso-wrap-style:square'>
    7161471 <v:imagedata src="FapatitleExample_files/image035.png" o:title=""/>
    717 </v:shape><![endif]--><![if !vml]><img border=0 width=485 height=337
     1472</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=317
    7181473src="FapatitleExample_files/image036.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    7191474
    720 <p class=MsoNormal><span class=GramE>Press Enter in the window to continue.</span>
    721 The <span class=GramE>EXP file has been changed by the POWPREF program</span>,
    722 so we press Load New </p>
    723 
    724 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1216" type="#_x0000_t75"
    725  style='width:364pt;height:203pt'>
     1475<p class=MsoNormal><span class=GramE>Press Enter in that window to continue,
     1476which causes the EXPGUI window to be redisplayed.</span> Running POWPREF makes
     1477some minor changes to the EXP file, which causes the window below to be
     1478displayed on top of the EXPGUI window. In this case, either answer works, since
     1479the changes are so minor, but to load the revised file into EXPGUI, press <b
     1480style='mso-bidi-font-weight:normal'>Load New</b>, which is the usual action.</p>
     1481
     1482<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1043" type="#_x0000_t75"
     1483 style='width:318pt;height:178pt'>
    7261484 <v:imagedata src="FapatitleExample_files/image037.png" o:title=""/>
    727 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=205
    728 src="FapatitleExample_files/image038.png" v:shapes="_x0000_i1216"><![endif]></p>
    729 
    730 <p class=MsoNormal>Then press the <span class=SpellE>genles</span> button to
    731 start that program. With 0 cycles, it will compute the powder intensities, but
    732 not refine any parameters. </p>
    733 
    734 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1067" type="#_x0000_t75"
    735  style='width:540pt;height:377pt'>
     1485</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=180
     1486src="FapatitleExample_files/image038.png" v:shapes="_x0000_i1043"><![endif]></p>
     1487
     1488<p class=MsoNormal>Then press the <span class=SpellE><b style='mso-bidi-font-weight:
     1489normal'>genles</b></span> toolbar button to start that program. With 0 cycles,
     1490it will only compute the powder intensities, but not refine any parameters. The
     1491summary output from the program is shown below. The complete output is placed
     1492in the .LST file (which can be viewed with the <span class=SpellE><b
     1493style='mso-bidi-font-weight:normal'>lstview</b></span> toolbar button &#8211;
     1494an optional exercise for the reader.)</p>
     1495
     1496<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1044" type="#_x0000_t75"
     1497 style='width:410pt;height:286pt'>
    7361498 <v:imagedata src="FapatitleExample_files/image039.png" o:title=""/>
    737 </v:shape><![endif]--><![if !vml]><img border=0 width=542 height=379
    738 src="FapatitleExample_files/image040.png" v:shapes="_x0000_i1067"><![endif]></p>
    739 
    740 <p class=MsoNormal>As before press Enter and then Load New in the next window.
    741 Now press the <span class=SpellE>liveplot</span> button to see a plot. We see
    742 the plotted data, but no computed intensity. </p>
    743 
    744 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1073" type="#_x0000_t75"
    745  style='width:469pt;height:471pt'>
     1499</v:shape><![endif]--><![if !vml]><img border=0 width=412 height=288
     1500src="FapatitleExample_files/image040.png" v:shapes="_x0000_i1044"><![endif]></p>
     1501
     1502<p class=MsoNormal>As before press Enter in the terminal window and then <b
     1503style='mso-bidi-font-weight:normal'>Load New</b> in the next window. Now press
     1504the <span class=SpellE><b style='mso-bidi-font-weight:normal'>liveplot</b></span>
     1505toolbar button to see a plot. We see the plotted data as below, but note there
     1506is no computed intensity (shown by a red line that is covered by the green line
     1507for background). </p>
     1508
     1509<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1045" type="#_x0000_t75"
     1510 style='width:450pt;height:451pt'>
    7461511 <v:imagedata src="FapatitleExample_files/image041.png" o:title=""/>
    747 </v:shape><![endif]--><![if !vml]><img border=0 width=471 height=473
    748 src="FapatitleExample_files/image042.png" v:shapes="_x0000_i1073"><![endif]></p>
    749 
    750 <p class=MsoNormal>If we zoom in enough (drag a box with the left mouse button
    751 to zoom in; click with the right to zoom out), we see that there are computed
    752 intensities but they are computed with perhaps 50 counts, while the raw data
    753 have 20,000 counts.</p>
    754 
    755 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1076" type="#_x0000_t75"
    756  style='width:535pt;height:537pt'>
     1512</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=453
     1513src="FapatitleExample_files/image042.png" v:shapes="_x0000_i1045"><![endif]></p>
     1514
     1515<p class=MsoNormal>We can zoom in on a section of the pattern by dragging a box
     1516by pressing the left mouse button in one corner of the box and dragging the
     1517mouse to the opposite corner. (Click with the right mouse button to zoom out;
     1518on mac X11 settings determine what one needs to do to simulate this). <span
     1519class=GramE>f</span> we zoom in enough, as below, we see that there are
     1520computed intensities, but they are very weak. The max is computed with perhaps
     152150 counts, while the raw data have 20,000 counts.</p>
     1522
     1523<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1046" type="#_x0000_t75"
     1524 style='width:445pt;height:446pt'>
    7571525 <v:imagedata src="FapatitleExample_files/image043.png" o:title=""/>
    758 </v:shape><![endif]--><![if !vml]><img border=0 width=537 height=539
    759 src="FapatitleExample_files/image044.png" v:shapes="_x0000_i1076"><![endif]></p>
    760 
    761 <p class=MsoNormal>While we could refine the scale factor, lets instead
    762 multiply the scale factor by 20,000/50 (400) using the scaling panel:</p>
    763 
    764 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1079" type="#_x0000_t75"
    765  style='width:535pt;height:405pt'>
     1526</v:shape><![endif]--><![if !vml]><img border=0 width=447 height=448
     1527src="FapatitleExample_files/image044.png" v:shapes="_x0000_i1046"><![endif]></p>
     1528
     1529<p class=MsoNormal>While we could try to refine the scale factor the fit is so
     1530poor this might not work if any other variables are included. Instead, lets
     1531instead manually change the scale factor to be a factor of 400 (20,000/50) larger.
     1532One the <b style='mso-bidi-font-weight:normal'>Scaling</b> panel we see the <b
     1533style='mso-bidi-font-weight:normal'>Scale Factor</b> is currently 1, so we set
     1534it to 400, as below: </p>
     1535
     1536<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1047" type="#_x0000_t75"
     1537 style='width:470pt;height:355pt'>
    7661538 <v:imagedata src="FapatitleExample_files/image045.png" o:title=""/>
    767 </v:shape><![endif]--><![if !vml]><img border=0 width=537 height=407
    768 src="FapatitleExample_files/image046.png" v:shapes="_x0000_i1079"><![endif]></p>
    769 
    770 <p class=MsoNormal>Then press <span class=SpellE>Genles</span>, press Enter and
    771 Load New as before. <span class=SpellE>Liveplot</span> updates to show us the
    772 new plot automatically:</p>
    773 
    774 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1083" type="#_x0000_t75"
    775  style='width:496pt;height:500pt'>
     1539</v:shape><![endif]--><![if !vml]><img border=0 width=472 height=357
     1540src="FapatitleExample_files/image046.png" v:shapes="_x0000_i1047"><![endif]></p>
     1541
     1542<p class=MsoNormal>We then rerun GENLES by pressing the <span class=SpellE><b
     1543style='mso-bidi-font-weight:normal'>genles</b></span> <span class=GramE>button,</span>
     1544we press Enter and <b style='mso-bidi-font-weight:normal'>Load New</b> as
     1545before. The <span class=SpellE>Liveplot</span> window automatically updates to
     1546show us the new plot as below:</p>
     1547
     1548<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1048" type="#_x0000_t75"
     1549 style='width:426pt;height:430pt'>
    7761550 <v:imagedata src="FapatitleExample_files/image047.png" o:title=""/>
    777 </v:shape><![endif]--><![if !vml]><img border=0 width=498 height=502
    778 src="FapatitleExample_files/image048.png" v:shapes="_x0000_i1083"><![endif]></p>
     1551</v:shape><![endif]--><![if !vml]><img border=0 width=428 height=432
     1552src="FapatitleExample_files/image048.png" v:shapes="_x0000_i1048"><![endif]></p>
    7791553
    7801554<p class=MsoNormal>Or when we zoom out:</p>
    7811555
    782 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1086" type="#_x0000_t75"
    783  style='width:527pt;height:529pt'>
     1556<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1049" type="#_x0000_t75"
     1557 style='width:430pt;height:431pt'>
    7841558 <v:imagedata src="FapatitleExample_files/image049.png" o:title=""/>
    785 </v:shape><![endif]--><![if !vml]><img border=0 width=529 height=531
    786 src="FapatitleExample_files/image050.png" v:shapes="_x0000_i1086"><![endif]></p>
    787 
    788 <p class=MsoNormal>Note that peaks are more or less lining up. The intensity
    789 falls off way too fast (this is due to the <span class=SpellE>Uiso</span>
    790 values being too high. Lets change them. On the phase panel drag the mouse over
    791 all atoms:</p>
    792 
    793 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1095" type="#_x0000_t75"
    794  style='width:585pt;height:444pt'>
     1559</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=433
     1560src="FapatitleExample_files/image050.png" v:shapes="_x0000_i1049"><![endif]></p>
     1561
     1562<p class=MsoNormal>Note that observed and computed peaks are more or less
     1563lining up. This means the unit cell parameters are close enough to start with.
     1564Note however that the computed intensities fall off way too fast. This is due
     1565to the <span class=SpellE>U<sub>iso</sub></span> <span class=GramE>values</span>
     1566we input being too high as was noted before. Lets change them. Select the <b
     1567style='mso-bidi-font-weight:normal'>Phase</b> panel, <span class=GramE>then</span>
     1568drag the mouse to select all input atoms as below:</p>
     1569
     1570<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1050" type="#_x0000_t75"
     1571 style='width:476pt;height:361pt'>
    7951572 <v:imagedata src="FapatitleExample_files/image051.png" o:title=""/>
    796 </v:shape><![endif]--><![if !vml]><img border=0 width=587 height=446
    797 src="FapatitleExample_files/image052.png" v:shapes="_x0000_i1095"><![endif]></p>
    798 
    799 <p class=MsoNormal>Press Modify Atoms. Change the <span class=SpellE>Uiso</span>
    800 value in the new window to 0.01</p>
    801 
    802 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1103" type="#_x0000_t75"
    803  style='width:399pt;height:593pt'>
     1573</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=363
     1574src="FapatitleExample_files/image052.png" v:shapes="_x0000_i1050"><![endif]></p>
     1575
     1576<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Modify Atoms</b>
     1577button near the bottom of the <b style='mso-bidi-font-weight:normal'>Phase </b>panel.
     1578LetÕs put in a quite small value for <span class=SpellE>U<sub>iso</sub></span>
     1579of 0.01. Do this by entering 0.01 for the <span class=SpellE><b
     1580style='mso-bidi-font-weight:normal'>Uiso</b></span><b style='mso-bidi-font-weight:
     1581normal'> or <span class=SpellE>Uequiv</span></b> value in the new window.</p>
     1582
     1583<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1051" type="#_x0000_t75"
     1584 style='width:270pt;height:402pt'>
    8041585 <v:imagedata src="FapatitleExample_files/image053.png" o:title=""/>
    805 </v:shape><![endif]--><![if !vml]><img border=0 width=401 height=595
    806 src="FapatitleExample_files/image054.png" v:shapes="_x0000_i1103"><![endif]></p>
    807 
    808 <p class=MsoNormal>Press Set U and then <span class=GramE>Close</span>. Note
    809 the <span class=SpellE>Uiso</span> values are now changed on the phase panel:</p>
    810 
    811 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1111" type="#_x0000_t75"
    812  style='width:600pt;height:453pt'>
     1586</v:shape><![endif]--><![if !vml]><img border=0 width=272 height=404
     1587src="FapatitleExample_files/image054.png" v:shapes="_x0000_i1051"><![endif]></p>
     1588
     1589<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'>Set U</b> button
     1590just below and then press the <b style='mso-bidi-font-weight:normal'>Close</b>
     1591button. Note the <span class=SpellE>U<sub>iso</sub></span> values are now
     1592changed on the <b style='mso-bidi-font-weight:normal'>Phase</b> panel:</p>
     1593
     1594<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1052" type="#_x0000_t75"
     1595 style='width:472pt;height:357pt'>
    8131596 <v:imagedata src="FapatitleExample_files/image055.png" o:title=""/>
    814 </v:shape><![endif]--><![if !vml]><img border=0 width=602 height=455
    815 src="FapatitleExample_files/image056.png" v:shapes="_x0000_i1111"><![endif]></p>
    816 
    817 <p class=MsoNormal><span class=SpellE>Recompute</span> with <span class=SpellE>Genles</span>,
    818 as before. <span class=SpellE>Liveplot</span> now shows much better
    819 intensities, though now our scale factor is probably too big. </p>
    820 
    821 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1113" type="#_x0000_t75"
     1597</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=359
     1598src="FapatitleExample_files/image056.png" v:shapes="_x0000_i1052"><![endif]></p>
     1599
     1600<p class=MsoNormal>To see the effect on the intensities, <span class=SpellE>recompute</span>
     1601them using GENLES, as before (press the <span class=SpellE><b style='mso-bidi-font-weight:
     1602normal'>genles</b></span> buttonÉ). <span class=SpellE>Liveplot</span> now
     1603shows much better agreement with intensities, though now our scale factor is now
     1604too big. </p>
     1605
     1606<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1053" type="#_x0000_t75"
    8221607 style='width:434pt;height:435pt'>
    8231608 <v:imagedata src="FapatitleExample_files/image057.png" o:title=""/>
    8241609</v:shape><![endif]--><![if !vml]><img border=0 width=436 height=437
    825 src="FapatitleExample_files/image058.png" v:shapes="_x0000_i1113"><![endif]></p>
     1610src="FapatitleExample_files/image058.png" v:shapes="_x0000_i1053"><![endif]></p>
    8261611
    8271612<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    8281613
    829 <p class=MsoNormal>Lets start refining the model to better fit the data. Change
    830 the number of cycles to 3</p>
    831 
    832 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1117" type="#_x0000_t75"
     1614<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
     1615 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
     1616 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
     1617 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
     1618  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
     1619  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
     1620  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
     1621  0in 5.4pt 0in 5.4pt'>
     1622  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
     1623  mso-themecolor:background1'>Step 5. Start Refining Parameters<o:p></o:p></span></b></p>
     1624  </td>
     1625 </tr>
     1626</table>
     1627
     1628<p class=MsoNormal>The agreement between observed and computed parameters is
     1629now good enough that we can start refining the model to better fit the data. First
     1630change the <b style='mso-bidi-font-weight:normal'>Number of Cycles</b> to 3, on
     1631the <b style='mso-bidi-font-weight:normal'>LS Controls</b> panel as below, so
     1632that GENLES will optimize selected parameters when it is run.</p>
     1633
     1634<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1054" type="#_x0000_t75"
    8331635 style='width:464pt;height:351pt'>
    8341636 <v:imagedata src="FapatitleExample_files/image059.png" o:title=""/>
    8351637</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=353
    836 src="FapatitleExample_files/image060.png" v:shapes="_x0000_i1117"><![endif]></p>
    837 
    838 <p class=MsoNormal>Use the refine cell option on the phase panel</p>
    839 
    840 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1127" type="#_x0000_t75"
    841  style='width:517pt;height:391pt'>
     1638src="FapatitleExample_files/image060.png" v:shapes="_x0000_i1054"><![endif]></p>
     1639
     1640<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'>Refine Cell</b>
     1641checkbox on the <b style='mso-bidi-font-weight:normal'>Phase</b> panel, as
     1642below, so that pair of parameters (<i style='mso-bidi-font-style:normal'>a</i>=<i
     1643style='mso-bidi-font-style:normal'>b</i> and <i style='mso-bidi-font-style:
     1644normal'>c</i>) can be refined.</p>
     1645
     1646<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1055" type="#_x0000_t75"
     1647 style='width:464pt;height:351pt'>
    8421648 <v:imagedata src="FapatitleExample_files/image061.png" o:title=""/>
    843 </v:shape><![endif]--><![if !vml]><img border=0 width=519 height=393
    844 src="FapatitleExample_files/image062.png" v:shapes="_x0000_i1127"><![endif]></p>
    845 
    846 <p class=MsoNormal>Change the background to type 1 with six parameters. Select
    847 the Powder Panel, use Edit Background. One the edit cell window select function
    848 type 1, and number of terms 6. </p>
    849 
    850 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1130" type="#_x0000_t75"
    851  style='width:507pt;height:175pt'>
     1649</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=353
     1650src="FapatitleExample_files/image062.png" v:shapes="_x0000_i1055"><![endif]></p>
     1651
     1652<p class=MsoNormal>My preference is to use the simplest background function,
     1653which is type 1 and start with a small number of background parameters. On the <b
     1654style='mso-bidi-font-weight:normal'>Powder</b> panel, change the background to
     1655type 1 with six parameters by pressing the <b style='mso-bidi-font-weight:normal'>Edit
     1656Background</b> button (in background box near top-middle). This opens the Edit <span
     1657class=GramE>Background <span style="mso-spacerun:yes">&nbsp;</span>window</span>
     1658shown below. On it select <b style='mso-bidi-font-weight:normal'>Function Type</b>
     1659from the drop down list as 1, and the <b style='mso-bidi-font-weight:normal'>Number
     1660of Terms</b> as 6. </p>
     1661
     1662<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1056" type="#_x0000_t75"
     1663 style='width:366pt;height:127pt'>
    8521664 <v:imagedata src="FapatitleExample_files/image063.png" o:title=""/>
    853 </v:shape><![endif]--><![if !vml]><img border=0 width=509 height=177
    854 src="FapatitleExample_files/image064.png" v:shapes="_x0000_i1130"><![endif]></p>
    855 
    856 <p class=MsoNormal><span class=GramE>The press Continue.</span> Confirm that
    857 Refine background is checked. </p>
    858 
    859 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1133" type="#_x0000_t75"
    860  style='width:535pt;height:405pt'>
     1665</v:shape><![endif]--><![if !vml]><img border=0 width=368 height=129
     1666src="FapatitleExample_files/image064.png" v:shapes="_x0000_i1056"><![endif]></p>
     1667
     1668<p class=MsoNormal>Then press the <b style='mso-bidi-font-weight:normal'>Continue</b>
     1669button at the bottom. This closes the Edit Background window. On the <b
     1670style='mso-bidi-font-weight:normal'>Powder</b> panel, confirm that <b
     1671style='mso-bidi-font-weight:normal'>Refine background</b> checkbox is selected
     1672so that the 6 background terms will be refined. </p>
     1673
     1674<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1057" type="#_x0000_t75"
     1675 style='width:470pt;height:356pt'>
    8611676 <v:imagedata src="FapatitleExample_files/image065.png" o:title=""/>
    862 </v:shape><![endif]--><![if !vml]><img border=0 width=537 height=407
    863 src="FapatitleExample_files/image066.png" v:shapes="_x0000_i1133"><![endif]></p>
    864 
    865 <p class=MsoNormal>Now lets refine by pressing the <span class=SpellE>genles</span>
    866 button.</p>
    867 
    868 <p class=MsoNormal>The GENLES output shows the <b style='mso-bidi-font-weight:
    869 normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
    870 style='mso-bidi-font-size:12.0pt'>2</span></sup> dropping from 6813 to 74<sup><span
     1677</v:shape><![endif]--><![if !vml]><img border=0 width=472 height=358
     1678src="FapatitleExample_files/image066.png" v:shapes="_x0000_i1057"><![endif]></p>
     1679
     1680<p class=MsoNormal>Now lets refine by pressing the <span class=SpellE><b
     1681style='mso-bidi-font-weight:normal'>genles</b></span> button. The output from
     1682GENLES, shown below as with the beginning and end in different windows shows
     1683the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
     1684color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
     1685dropping from 6813 to 74. This is a huge improvement in the fit achieved by
     1686optimizing 9 variables, as noted on the output. The 9 variables are the 2 cell
     1687parameters, 1 scale factor and 6 background values. <sup><span
    8711688style='mso-bidi-font-size:12.0pt'><o:p></o:p></span></sup></p>
    8721689
    873 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1138" type="#_x0000_t75"
    874  style='width:502pt;height:349pt'>
     1690<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1058" type="#_x0000_t75"
     1691 style='width:427pt;height:297pt'>
    8751692 <v:imagedata src="FapatitleExample_files/image067.png" o:title=""/>
    876 </v:shape><![endif]--><![if !vml]><img border=0 width=504 height=351
    877 src="FapatitleExample_files/image068.png" v:shapes="_x0000_i1138"><![endif]><!--[if gte vml 1]><v:shape
    878  id="_x0000_i1141" type="#_x0000_t75" style='width:513pt;height:357pt'>
     1693</v:shape><![endif]--><![if !vml]><img border=0 width=429 height=299
     1694src="FapatitleExample_files/image068.png" v:shapes="_x0000_i1058"><![endif]><!--[if gte vml 1]><v:shape
     1695 id="_x0000_i1059" type="#_x0000_t75" style='width:428pt;height:298pt'>
    8791696 <v:imagedata src="FapatitleExample_files/image069.png" o:title=""/>
    880 </v:shape><![endif]--><![if !vml]><img border=0 width=515 height=359
    881 src="FapatitleExample_files/image070.png" v:shapes="_x0000_i1141"><![endif]></p>
     1697</v:shape><![endif]--><![if !vml]><img border=0 width=430 height=300
     1698src="FapatitleExample_files/image070.png" v:shapes="_x0000_i1059"><![endif]></p>
    8821699
    8831700<p class=MsoNormal><span class=SpellE>Liveplot</span> will also show the fit
    884 looks better. </p>
    885 
    886 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1149" type="#_x0000_t75"
    887  style='width:591pt;height:593pt'>
     1701looks better, as below. </p>
     1702
     1703<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1060" type="#_x0000_t75"
     1704 style='width:358pt;height:359pt'>
    8881705 <v:imagedata src="FapatitleExample_files/image071.png" o:title=""/>
    889 </v:shape><![endif]--><![if !vml]><img border=0 width=593 height=595
    890 src="FapatitleExample_files/image072.png" v:shapes="_x0000_i1149"><![endif]></p>
    891 
    892 <p class=MsoNormal>Run <span class=SpellE>powpref</span> and <span
    893 class=SpellE>genles</span> again (because the cell dimensions changed a fair
    894 amount). <b style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
    895 color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
    896 drops to 61.</p>
     1706</v:shape><![endif]--><![if !vml]><img border=0 width=360 height=361
     1707src="FapatitleExample_files/image072.png" v:shapes="_x0000_i1060"><![endif]></p>
     1708
     1709<p class=MsoNormal>Since the cell dimensions have changed a fair amount, it is
     1710a good idea to rerun <span class=SpellE>powpref</span> and <span class=SpellE>genles</span>
     1711again. After that <b style='mso-bidi-font-weight:normal'><span
     1712style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1713style='mso-bidi-font-size:12.0pt'>2</span></sup> drops to 61.</p>
    8971714
    8981715<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    8991716
    900 <p class=MsoNormal>Zooming in on the pattern in <span class=SpellE>liveplot</span>
    901 shows the match to the intensities <span class=GramE>are</span> not bad. The
    902 peak shape is a bit narrow, but not bad. </p>
    903 
    904 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1156" type="#_x0000_t75"
    905  style='width:463pt;height:464pt'>
     1717<p class=MsoNormal>The question then becomes, what aspect of the fit is causing
     1718the biggest contribution to the differences between the observed and computed
     1719pattern. Zooming in on the pattern in <span class=SpellE>liveplot</span> shows
     1720the match is not too bad. The peak shape is a bit narrow, but does not seem
     1721like the major problem, see below. </p>
     1722
     1723<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1061" type="#_x0000_t75"
     1724 style='width:369pt;height:371pt'>
    9061725 <v:imagedata src="FapatitleExample_files/image073.png" o:title=""/>
    907 </v:shape><![endif]--><![if !vml]><img border=0 width=465 height=466
    908 src="FapatitleExample_files/image074.png" v:shapes="_x0000_i1156"><![endif]></p>
    909 
    910 <p class=MsoNormal>Select to refine the atom positions (as allowed by symmetry)
    911 and <span class=SpellE>Uiso</span> values by selecting all atoms and click on X
    912 and F below the atoms:</p>
    913 
    914 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1159" type="#_x0000_t75"
    915  style='width:547pt;height:414pt'>
     1726</v:shape><![endif]--><![if !vml]><img border=0 width=371 height=373
     1727src="FapatitleExample_files/image074.png" v:shapes="_x0000_i1061"><![endif]></p>
     1728
     1729<p class=MsoNormal>However, clearly there are some significant differences in
     1730intensities, so perhaps refining structural parameters might help. To do this,
     1731select to refine the atom positions (as allowed by symmetry) and <span
     1732class=SpellE>Uiso</span> values by going to the <b style='mso-bidi-font-weight:
     1733normal'>Phase</b> panel and selecting all atoms, as before, but this time click
     1734on the <b style='mso-bidi-font-weight:normal'>X</b> and <b style='mso-bidi-font-weight:
     1735normal'>F</b> <span class=SpellE>checkbuttons</span> (at the bottom left of the
     1736panel). The X option refines all coordinates that are not constrained by
     1737symmetry; the U option varies <span class=SpellE>U<sub>iso</sub></span> values
     1738(and <span class=SpellE>U<sub>ij</sub></span> as allowed by symmetry for
     1739anisotropic atoms). This is shown below. Note that if this structure were a bit
     1740more complex, we might have initially grouped some <span class=SpellE>U<sub>iso</sub></span>
     1741values or only varied some of the heavy atoms, but 7 atoms, some on special positions
     1742is not that complex and these data go to quite high angle for lab data.</p>
     1743
     1744<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1062" type="#_x0000_t75"
     1745 style='width:459pt;height:347pt'>
    9161746 <v:imagedata src="FapatitleExample_files/image075.png" o:title=""/>
    917 </v:shape><![endif]--><![if !vml]><img border=0 width=549 height=416
    918 src="FapatitleExample_files/image076.png" v:shapes="_x0000_i1159"><![endif]></p>
     1747</v:shape><![endif]--><![if !vml]><img border=0 width=461 height=349
     1748src="FapatitleExample_files/image076.png" v:shapes="_x0000_i1062"><![endif]></p>
    9191749
    9201750<p class=MsoNormal>Press <span class=SpellE>genles</span> to refine. The
    921 agreement improves a bit. If this structure were a bit more complex, we might
    922 have initially grouped some <span class=SpellE>Uiso</span> values or only vary
    923 some of the heavy atoms. </p>
     1751agreement improves only a little bit, so this was not the biggest problem. </p>
    9241752
    9251753<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    9281756fitting the tails of the pattern well (see the <span class=SpellE>liveplot</span>
    9291757example above), so letÕs refine the two <span class=SpellE>Lorentian</span>
    930 terms LX and LY &#8211; but one at a time. <!--[if gte vml 1]><v:shape id="_x0000_i1162"
    931  type="#_x0000_t75" style='width:581pt;height:202pt'>
     1758terms LX and LY &#8211; but one at a time. <!--[if gte vml 1]><v:shape id="_x0000_i1063"
     1759 type="#_x0000_t75" style='width:422pt;height:147pt'>
    9321760 <v:imagedata src="FapatitleExample_files/image077.png" o:title=""/>
    933 </v:shape><![endif]--><![if !vml]><img border=0 width=583 height=204
    934 src="FapatitleExample_files/image078.png" v:shapes="_x0000_i1162"><![endif]></p>
    935 
    936 <p class=MsoNormal>Click on LX and then <span class=SpellE>genles</span>. <b
     1761</v:shape><![endif]--><![if !vml]><img border=0 width=424 height=149
     1762src="FapatitleExample_files/image078.png" v:shapes="_x0000_i1063"><![endif]></p>
     1763
     1764<p class=MsoNormal>Click on <b style='mso-bidi-font-weight:normal'>LX</b> on
     1765the <b style='mso-bidi-font-weight:normal'>Profile</b> panel and then run
     1766GENLES using the <span class=SpellE><b style='mso-bidi-font-weight:normal'>genles</b></span>
     1767button. <b style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
     1768color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
     1769drops to 29. That clearly mattered</p>
     1770
     1771<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1772
     1773<p class=MsoNormal>Try the same with <b style='mso-bidi-font-weight:normal'>LY</b>
     1774turning <b style='mso-bidi-font-weight:normal'>LX</b> off.</p>
     1775
     1776<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1064" type="#_x0000_t75"
     1777 style='width:422pt;height:193pt'>
     1778 <v:imagedata src="FapatitleExample_files/image079.png" o:title=""/>
     1779</v:shape><![endif]--><![if !vml]><img border=0 width=424 height=195
     1780src="FapatitleExample_files/image080.png" v:shapes="_x0000_i1064"><![endif]></p>
     1781
     1782<p class=MsoNormal>Run GENLES, but note that <b style='mso-bidi-font-weight:
     1783normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1784style='mso-bidi-font-size:12.0pt'>2</span></sup> barely drops, so we do not
     1785need this parameter. We can reject the change by pressing <b style='mso-bidi-font-weight:
     1786normal'>Continue with Old</b> on the reload window. </p>
     1787
     1788<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1789
     1790<p class=MsoNormal>Lets try the Gaussian <b style='mso-bidi-font-weight:normal'>GU</b>,
     1791<b style='mso-bidi-font-weight:normal'>GV</b> &amp; <b style='mso-bidi-font-weight:
     1792normal'>GW</b> terms without <b style='mso-bidi-font-weight:normal'>LX</b> or <b
     1793style='mso-bidi-font-weight:normal'>LY</b>:</p>
     1794
     1795<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1065" type="#_x0000_t75"
     1796 style='width:421pt;height:152pt'>
     1797 <v:imagedata src="FapatitleExample_files/image081.png" o:title=""/>
     1798</v:shape><![endif]--><![if !vml]><img border=0 width=423 height=154
     1799src="FapatitleExample_files/image082.png" v:shapes="_x0000_i1065"><![endif]></p>
     1800
     1801<p class=MsoNormal>Run GENLES, but <b style='mso-bidi-font-weight:normal'><span
     1802style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1803style='mso-bidi-font-size:12.0pt'>2</span></sup> barely drops just a bit, to
     180426. Now we can try <b style='mso-bidi-font-weight:normal'>LX</b> together with
     1805the <b style='mso-bidi-font-weight:normal'>GU</b>, <b style='mso-bidi-font-weight:
     1806normal'>GV</b> &amp; <b style='mso-bidi-font-weight:normal'>GW</b> terms, as
     1807below.</p>
     1808
     1809<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1066" type="#_x0000_t75"
     1810 style='width:420pt;height:153pt'>
     1811 <v:imagedata src="FapatitleExample_files/image083.png" o:title=""/>
     1812</v:shape><![endif]--><![if !vml]><img border=0 width=422 height=155
     1813src="FapatitleExample_files/image084.png" v:shapes="_x0000_i1066"><![endif]></p>
     1814
     1815<p class=MsoNormal>Since the peak shape has been changed a fair amount, this
     1816time letÕs run POWPREF and then GENLES. <b style='mso-bidi-font-weight:normal'><span
     1817style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1818style='mso-bidi-font-size:12.0pt'>2</span></sup> drops quite a bit, to 17. So it
     1819is a good idea to run POWPREF and then GENLES just to confirm that not much
     1820changes. </p>
     1821
     1822<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1823
     1824<p class=MsoNormal>Since this is Bragg-Brentano (lab) data, lets correct for
     1825sample shift and transparency (since the sample is not that absorbing).<span
     1826style="mso-spacerun:yes">&nbsp; </span>Turn on the profile <span class=SpellE><b
     1827style='mso-bidi-font-weight:normal'>shft</b></span> and <span class=SpellE><b
     1828style='mso-bidi-font-weight:normal'>trns</b></span> terms:</p>
     1829
     1830<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1067" type="#_x0000_t75"
     1831 style='width:404pt;height:186pt'>
     1832 <v:imagedata src="FapatitleExample_files/image085.png" o:title=""/>
     1833</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=188
     1834src="FapatitleExample_files/image086.png" v:shapes="_x0000_i1067"><![endif]></p>
     1835
     1836<p class=MsoNormal>When we <span class=SpellE>ren</span> GENLES the <b
    9371837style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
    9381838color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
    939 drops to 29.</p>
    940 
    941 <p class=MsoNormal>Try the same with LY turning LX off</p>
    942 
    943 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1163" type="#_x0000_t75"
    944  style='width:464pt;height:212pt'>
    945  <v:imagedata src="FapatitleExample_files/image079.png" o:title=""/>
    946 </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=214
    947 src="FapatitleExample_files/image080.png" v:shapes="_x0000_i1163"><![endif]></p>
    948 
    949 <p class=MsoNormal>Run <span class=SpellE>genles</span>, <b style='mso-bidi-font-weight:
     1839drops quite a bit, to 5. Again since peaks have moved, lets run POWPREF and
     1840then GENLES again. <b style='mso-bidi-font-weight:normal'><span
     1841style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1842style='mso-bidi-font-size:12.0pt'>2</span></sup> drops even more, to 3.26. Repeating
     1843that again causes no improvement. <span style="mso-spacerun:yes">&nbsp;</span></p>
     1844
     1845<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1846
     1847<p class=MsoNormal>Note that the <span class=SpellE><b style='mso-bidi-font-weight:
     1848normal'>trns</b></span> parameter turns out to be quite close to 0 (within a
     1849bit more than one sigma, so <span class=SpellE>trns</span> is not too important).
     1850This large drop in <b style='mso-bidi-font-weight:normal'><span
     1851style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1852style='mso-bidi-font-size:12.0pt'>2</span></sup> implies that the <span
     1853class=SpellE><b style='mso-bidi-font-weight:normal'>shft</b></span><b
     1854style='mso-bidi-font-weight:normal'> </b>parameter was causing large deviations
     1855between the observed and computed patterns in the fit once we had gotten the <b
     1856style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
     1857color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
     1858around 60. In retrospect, it might have been a good idea to introduce <span
     1859class=SpellE><b style='mso-bidi-font-weight:normal'>shft</b></span><b
     1860style='mso-bidi-font-weight:normal'> </b>into the refinement at that point
     1861rather than this late in the process. </p>
     1862
     1863<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1864
     1865<table class=MsoTableMediumGrid3Accent4 border=1 cellspacing=0 cellpadding=0
     1866 style='border-collapse:collapse;border:none;mso-border-alt:solid white 1.0pt;
     1867 mso-border-themecolor:background1;mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'>
     1868 <tr style='mso-yfti-irow:-1;mso-yfti-firstrow:yes;mso-yfti-lastrow:yes'>
     1869  <td width=443 valign=top style='width:6.15in;border:solid white 1.0pt;
     1870  mso-border-themecolor:background1;border-bottom:solid white 3.0pt;mso-border-bottom-themecolor:
     1871  background1;background:#8064A2;mso-background-themecolor:accent4;padding:
     1872  0in 5.4pt 0in 5.4pt'>
     1873  <p class=MsoNormal style='mso-yfti-cnfc:5'><b><span style='color:white;
     1874  mso-themecolor:background1'>Step 6. Finishing Up the Refinement<o:p></o:p></span></b></p>
     1875  </td>
     1876 </tr>
     1877</table>
     1878
     1879<p class=MsoNormal>To paraphrase Peter Stephens, we will never finish the
     1880refinement, since there are always more options and programs we can explore to
     1881try to improve the fit. But there are a few more likely places that we should
     1882look for additional parameters that would bring the <b style='mso-bidi-font-weight:
    9501883normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
    951 style='mso-bidi-font-size:12.0pt'>2</span></sup> barely drops, so we do not
    952 need this. We could reject the change by pressing Continue with Old. Lets try
    953 the Gaussian U<span class=GramE>,V,W</span> terms without LX or LY:</p>
    954 
    955 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1168" type="#_x0000_t75"
    956  style='width:483pt;height:175pt'>
    957  <v:imagedata src="FapatitleExample_files/image081.png" o:title=""/>
    958 </v:shape><![endif]--><![if !vml]><img border=0 width=485 height=177
    959 src="FapatitleExample_files/image082.png" v:shapes="_x0000_i1168"><![endif]></p>
    960 
    961 <p class=MsoNormal>Run <span class=SpellE>genles</span>, <b style='mso-bidi-font-weight:
     1884style='mso-bidi-font-size:12.0pt'>2</span></sup> closer to the ideal (1.0). </p>
     1885
     1886<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1887
     1888<p class=MsoNormal>One is the two asymmetry values (<b style='mso-bidi-font-weight:
     1889normal'>S/L</b> and <b style='mso-bidi-font-weight:normal'>H/L</b>) depend on
     1890the instrument configuration. There is no reason to believe that the default
     1891values (0.01) in this instrument parameter file will be correct. However, GSAS does
     1892not refine these parameters very well. We donÕt know the size of the sample and
     1893slits used for the measurement, but we can try changing them manually. If they
     1894are both set to 0.012, as below, the <b style='mso-bidi-font-weight:normal'><span
     1895style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
     1896style='mso-bidi-font-size:12.0pt'>2</span></sup> drops a little bit, to 3.246.</p>
     1897
     1898<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1899 id="Picture_x0020_98" o:spid="_x0000_i1073" type="#_x0000_t75" style='width:325pt;
     1900 height:99pt;visibility:visible;mso-wrap-style:square'>
     1901 <v:imagedata src="FapatitleExample_files/image087.png" o:title=""/>
     1902</v:shape><![endif]--><![if !vml]><img border=0 width=327 height=101
     1903src="FapatitleExample_files/image088.png" v:shapes="Picture_x0020_98"><![endif]></span></p>
     1904
     1905<p class=MsoNormal>If we move that a bit more, to 0.015, the <b
     1906style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
     1907color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
     1908increases to 3.57. Setting <b style='mso-bidi-font-weight:normal'>S/L</b> and <b
     1909style='mso-bidi-font-weight:normal'>H/L</b> to 0.013 or 0.011 are also not
     1910better than 0.012, so that is about the best we can do with those parameters. </p>
     1911
     1912<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1913
     1914<p class=MsoNormal>Preferred orientation is always something that should be
     1915considered. We can test for this quickly using the <b style='mso-bidi-font-weight:
     1916normal'>SH <span class=SpellE>Pref</span> Orient</b> (spherical harmonics
     1917preferred orientation) panel. When first selected there are no terms to refine,
     1918as shown below: </p>
     1919
     1920<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1921 id="Picture_x0020_99" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:448pt;
     1922 height:339pt;visibility:visible;mso-wrap-style:square'>
     1923 <v:imagedata src="FapatitleExample_files/image089.png" o:title=""/>
     1924</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=341
     1925src="FapatitleExample_files/image090.png" v:shapes="Picture_x0020_99"><![endif]></span></p>
     1926
     1927<p class=MsoNormal>If we set the <b style='mso-bidi-font-weight:normal'>Spherical
     1928Harmonic Order</b> to 2 in this symmetry, we get one <span class=SpellE>refinable</span>
     1929term, so I am willing to set the order higher to get a few more terms.</p>
     1930
     1931<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1932 id="Picture_x0020_100" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:446pt;
     1933 height:338pt;visibility:visible;mso-wrap-style:square'>
     1934 <v:imagedata src="FapatitleExample_files/image091.png" o:title=""/>
     1935</v:shape><![endif]--><![if !vml]><img border=0 width=448 height=340
     1936src="FapatitleExample_files/image092.png" v:shapes="Picture_x0020_100"><![endif]></span></p>
     1937
     1938<p class=MsoNormal>Setting the to <b style='mso-bidi-font-weight:normal'>Spherical
     1939Harmonic Order</b> 4 brings us to only two preferred orientation terms:</p>
     1940
     1941<p class=MsoNormal><span style="mso-spacerun:yes">&nbsp;</span><span
     1942style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1943 id="Picture_x0020_102" o:spid="_x0000_i1070" type="#_x0000_t75" style='width:445pt;
     1944 height:338pt;visibility:visible;mso-wrap-style:square'>
     1945 <v:imagedata src="FapatitleExample_files/image093.png" o:title=""/>
     1946</v:shape><![endif]--><![if !vml]><img border=0 width=447 height=340
     1947src="FapatitleExample_files/image094.png" v:shapes="Picture_x0020_102"><![endif]></span></p>
     1948
     1949<p class=MsoNormal>If we add them to the refinement by checking the <b
     1950style='mso-bidi-font-weight:normal'>Refine ODF coefficients </b>checkbox and
     1951then running GENLES, we see a small drop in the <b style='mso-bidi-font-weight:
    9621952normal'><span style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
    963 style='mso-bidi-font-size:12.0pt'>2</span></sup> barely drops just a bit, to
    964 26. Now we can try LX with those terms</p>
    965 
    966 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1173" type="#_x0000_t75"
    967  style='width:473pt;height:172pt'>
    968  <v:imagedata src="FapatitleExample_files/image083.png" o:title=""/>
    969 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=174
    970 src="FapatitleExample_files/image084.png" v:shapes="_x0000_i1173"><![endif]></p>
    971 
    972 <p class=MsoNormal><span class=GramE>since</span> the peak shape has been
    973 changed a fair amount, lets run <span class=SpellE>powpref</span> and then <span
    974 class=SpellE>genles</span>. <b style='mso-bidi-font-weight:normal'><span
    975 style='font-family:"Lucida Grande";color:black'>&#967;</span></b><sup><span
    976 style='mso-bidi-font-size:12.0pt'>2</span></sup> drops quite a bit, to 17. It
    977 is a good idea to run <span class=SpellE>powpref</span> and <span class=SpellE>genles</span>
    978 again, but not much changes. </p>
     1953style='mso-bidi-font-size:12.0pt'>2</span></sup> to 3.093 with texture terms
     1954that a very close to zero. It is not clear if this improvement is meaningful. </p>
    9791955
    9801956<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    9811957
    982 <p class=MsoNormal>Since this is Bragg-Brentano (lab) data, lets correct for
    983 sample shift and transparency (since the sample is not that absorbing).<span
    984 style="mso-spacerun:yes">&nbsp; </span>Turn on <span class=SpellE>shft</span>
    985 and <span class=SpellE>trns</span>:</p>
    986 
    987 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1253" type="#_x0000_t75"
    988  style='width:464pt;height:214pt'>
    989  <v:imagedata src="FapatitleExample_files/image085.png" o:title=""/>
    990 </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=216
    991 src="FapatitleExample_files/image086.png" v:shapes="_x0000_i1253"><![endif]></p>
    992 
    993 <p class=MsoNormal><span class=GramE>lets</span> run <span class=SpellE>genles</span>.
    994 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande";
    995 color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:12.0pt'>2</span></sup>
    996 drops quite a bit, to 5. Again since peaks have moved, lets run <span
    997 class=SpellE>powpref</span> and then <span class=SpellE>genles</span> again. <span
    998 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    999 "Lucida Grande";color:black'>&#967;</span></b><sup><span style='mso-bidi-font-size:
    1000 12.0pt'>2</span></sup> even more, to 3.2.</span> Doing that again causes no
    1001 improvement. </p>
    1002 
    1003 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1004 
    1005 <p class=MsoNormal>There are probably a few more things we should try in this
    1006 fit, but it is mostly complete. </p>
     1958<p class=MsoNormal>Looking closely at the fit in <span class=SpellE>liveplot</span>
     1959at this stage, we can see that the profile is not perfectly fit, as seen below,
     1960</p>
     1961
     1962<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1963 id="Picture_x0020_103" o:spid="_x0000_i1069" type="#_x0000_t75" style='width:447pt;
     1964 height:233pt;visibility:visible;mso-wrap-style:square'>
     1965 <v:imagedata src="FapatitleExample_files/image095.png" o:title=""/>
     1966</v:shape><![endif]--><![if !vml]><img border=0 width=449 height=235
     1967src="FapatitleExample_files/image096.png" v:shapes="Picture_x0020_103"><![endif]></span></p>
     1968
     1969<p class=MsoNormal><span class=GramE>also</span> in a few places, reflection
     1970intensities are off by a little bit:</p>
     1971
     1972<p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1973 id="Picture_x0020_104" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:447pt;
     1974 height:233pt;visibility:visible;mso-wrap-style:square'>
     1975 <v:imagedata src="FapatitleExample_files/image097.png" o:title=""/>
     1976</v:shape><![endif]--><![if !vml]><img border=0 width=449 height=235
     1977src="FapatitleExample_files/image098.png" v:shapes="Picture_x0020_104"><![endif]></span></p>
     1978
     1979<p class=MsoNormal>There are really no options for improving the profile. Also,
     1980there are no reasonable ways to increase the complexity of the structural
     1981model, so I would have to say we are tentatively done and accept this as the
     1982best fit to the data, unless any more good ideas pop up. </p>
    10071983
    10081984</div>
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