Changeset 1307
- Timestamp:
- Apr 28, 2014 3:20:41 PM (9 years ago)
- Location:
- trunk/help
- Files:
-
- 94 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/help/SequentialTutorial.htm
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1121 1007 mso-level-tab-stop:none; … … 1131 1017 <style> 1132 1018 /* Style Definitions */ 1133 table.MsoNormalTable1019 table.MsoNormalTable 1134 1020 {mso-style-name:"Table Normal"; 1135 1021 mso-tstyle-rowband-size:0; … … 1143 1029 mso-pagination:widow-orphan; 1144 1030 font-size:10.0pt; 1145 font-family: Cambria;}1031 font-family:"Cambria","serif";} 1146 1032 </style> 1147 <![endif]--><!--[if gte mso 9]><xml> 1148 <o:shapedefaults v:ext="edit" spidmax="1048"/> 1033 <![endif]--> 1034 <meta name=Title content=""> 1035 <meta name=Keywords content=""> 1036 <!--[if gte mso 9]><xml> 1037 <o:shapedefaults v:ext="edit" spidmax="1047"/> 1149 1038 </xml><![endif]--><!--[if gte mso 9]><xml> 1150 1039 <o:shapelayout v:ext="edit"> … … 1157 1046 <div class=WordSection1> 1158 1047 1159 <h1>Sequential refinement of multiple datasets –CuCr<sub>2</sub>O<sub>4</sub>1048 <h1>Sequential refinement of multiple datasets CuCr<sub>2</sub>O<sub>4</sub> 1160 1049 from 7 K to 300 K</h1> 1161 1050 … … 1164 1053 <p class=MsoNormal>Sequential refinement is a way to fit a series of datasets 1165 1054 with a set of closely related models that evolve over the course of the 1166 measurements. <span style="mso-spacerun:yes"> </span>Sequential1167 refinements canbe performed in three different ways: </p>1168 1169 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 5 level1 lfo7'><![if !supportLists]><span1170 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1171 style='mso-list:Ignore'>(1)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span1172 class=GramE>with</span>differing starting parameters for each histogram</p>1173 1174 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 5 level1 lfo7'><![if !supportLists]><span1175 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1176 style='mso-list:Ignore'>(2)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span1177 class=GramE>with</span>the same starting parameters for each histogram</p>1178 1179 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l 5 level1 lfo7'><![if !supportLists]><span1180 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1181 style='mso-list:Ignore'>(3)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span1055 measurements.<span style='mso-spacerun:yes'> </span>Sequential refinements can 1056 be performed in three different ways: </p> 1057 1058 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span 1059 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1060 style='mso-list:Ignore'>(1)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>with 1061 differing starting parameters for each histogram</p> 1062 1063 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span 1064 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1065 style='mso-list:Ignore'>(2)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>with 1066 the same starting parameters for each histogram</p> 1067 1068 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l4 level1 lfo2'><![if !supportLists]><span 1069 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1070 style='mso-list:Ignore'>(3)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 1182 1071 class=GramE>where</span> the resulting parameters after refinement with a 1183 1072 histogram are used as the starting point for the next histogram.</p> … … 1187 1076 <p class=MsoNormal>In this example, we will fit a temperature series. Note that 1188 1077 it is also possible to fit a temperature series as a combined refinement and, 1189 as will be seen, one can still deal with thermal expansion (using the Hydrostatic/Elastic1190 strain terms), but a combined refinement would average the atomic parameters 1191 a cross all temperatures. </p>1078 as will be seen, one can still deal with thermal expansion (using the 1079 Hydrostatic/Elastic strain terms), but a combined refinement would average the 1080 atomic parameters across all temperatures. </p> 1192 1081 1193 1082 <p class=MsoNormal><o:p> </o:p></p> … … 1196 1085 of GSAS-II for simple refinements.</p> 1197 1086 1087 <h2>Step 1: Fit a single temperature. </h2> 1088 1198 1089 <p class=MsoNormal><o:p> </o:p></p> 1199 1090 1200 <h2>Step 0: Download the input files</h2> 1201 1202 <p class=MsoNormal><o:p> </o:p></p> 1203 1204 <p class=MsoNormal>Download file SeqTut.zip from <a 1205 href="https://subversion.xray.aps.anl.gov/pyGSAS/trunk/Exercises/sequential/SeqTut.zip">https://subversion.xray.aps.anl.gov/pyGSAS/trunk/Exercises/sequential/SeqTut.zip</a>. 1206 Note that it is not necessary to extract the files from the ZIP archive, as 1207 this will be done within the program. Alternately, this file can be found in 1208 the <span style='font-family:Courier'>GSASII/Exercises/sequential</span> 1209 directory. </p> 1210 1211 <h2>Step 1: Fit a single temperature. </h2> 1212 1213 <p class=MsoNormal><o:p> </o:p></p> 1214 1215 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span 1216 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1217 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1091 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1092 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1093 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1218 1094 </span></span></span><![endif]>Start GSAS-II</p> 1219 1095 1220 1096 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1221 1097 1222 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1223 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1224 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 1098 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1099 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1100 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 1225 1101 </span></span></span><![endif]><!--[if gte vml 1]><v:shapetype id="_x0000_t75" 1226 1102 coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" … … 1243 1119 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> 1244 1120 <o:lock v:ext="edit" aspectratio="t"/> 1245 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_s104 7" type="#_x0000_t75"1121 </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_s1046" type="#_x0000_t75" 1246 1122 style='position:absolute;left:0;text-align:left;margin-left:151.8pt; 1247 1123 margin-top:0;width:203pt;height:69.5pt;z-index:251659264;visibility:visible; … … 1254 1130 <v:imagedata src="SequentialTutorial_files/image001.png" o:title=""/> 1255 1131 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1256 </v:shape><![endif]--><![if !vml]><img width=2 05 height=721257 src="SequentialTutorial_files/image002. png" align=right hspace=9v:shapes="Picture_x0020_1"><![endif]>Use1132 </v:shape><![endif]--><![if !vml]><img width=271 height=93 1133 src="SequentialTutorial_files/image002.jpg" align=right hspace=12 v:shapes="Picture_x0020_1"><![endif]>Use 1258 1134 the Import/Phase/from CIF file menu item to read the phase information </p> 1259 1135 1260 1136 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1261 1137 1262 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1263 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1264 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 1138 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1139 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1140 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 1265 1141 </span></span></span><![endif]>In the file browser dialog window that is 1266 created, change the file type from ÒCIF fileÓ to Òzip archiveÓ and select the 1267 downloaded <span style='font-family:Courier'>SeqTut.zip</span> file (you may 1268 need to navigate to the directory <!--[if gte vml 1]><v:shape id="Picture_x0020_2" 1269 o:spid="_x0000_s1046" type="#_x0000_t75" style='position:absolute;left:0; 1270 text-align:left;margin-left:148.8pt;margin-top:432.2pt;width:200pt;height:156.65pt; 1271 z-index:251658240;visibility:visible;mso-wrap-style:square; 1142 created, change the file type from CIF file to zip archive and select <span 1143 style='font-family:Courier'>SeqTut.zip</span> file (change the file directory 1144 to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1145 mso-ascii-theme-font:major-latin;mso-hansi-theme-font:major-latin'>Exercises/sequential</span></b>). 1146 Another dialog window will be created showing all the files in the zip archive. 1147 To simplify the view to only show the phase files, type <span class=SpellE>cif</span> 1148 (or CIF case is ignored) into the filter. Select the <span 1149 style='font-family:Courier'>CuCr2O4.cif</span> and the <span class=SpellE><span 1150 style='font-family:Courier'>CuO.cif</span></span> input files. Press OK. </p> 1151 1152 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1153 1154 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1155 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1156 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 1157 </span></span></span><![endif]>You will be asked sequentially for the name for 1158 each phase. The defaults (CuCr2O4 and <span class=SpellE>CuO</span>) are fine, 1159 so OK can be pressed for each question.<span style='mso-spacerun:yes'> 1160 </span>(Note that if files CuCr2O4.cif or the <span class=SpellE>CuO.cif</span> 1161 already exist, you will be asked to OK overwriting them.)</p> 1162 1163 <p class=MsoNormal><o:p> </o:p></p> 1164 1165 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1166 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1167 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 1168 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_21" 1169 o:spid="_x0000_s1045" type="#_x0000_t75" style='position:absolute;left:0; 1170 text-align:left;margin-left:161.8pt;margin-top:0;width:213pt;height:89pt; 1171 z-index:251675648;visibility:visible;mso-wrap-style:square; 1272 1172 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1273 1173 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1274 1174 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1275 mso-position-horizontal-relative:margin;mso-position-vertical: absolute;1175 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1276 1176 mso-position-vertical-relative:margin;mso-width-percent:0; 1277 1177 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1278 1178 <v:imagedata src="SequentialTutorial_files/image003.png" o:title=""/> 1279 1179 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1280 </v:shape><![endif]--><![if !vml]><img width=202 height=159 1281 src="SequentialTutorial_files/image004.png" align=right hspace=9 v:shapes="Picture_x0020_2"><![endif]>where 1282 that file was downloaded.) Another dialog window will be created showing all 1283 the files in the zip archive. To simplify the view to only show the phase 1284 files, type Ò<span class=SpellE>cif</span>Ó (or ÒCIFÓ – case is ignored) 1285 into the filter. Select the <span style='font-family:Courier'>CuCr2O4.cif</span> 1286 and the <span class=SpellE><span style='font-family:Courier'>CuO.cif</span></span> 1287 input <span class=GramE>files</span>. Press OK. </p> 1288 1289 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1290 1291 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1292 1293 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1294 1295 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1296 1297 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1298 1299 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1300 1301 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1302 1303 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span 1304 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1305 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 1306 </span></span></span><![endif]>You will be asked sequentially for the name for 1307 each phase. The defaults (CuCr2O4 and <span class=SpellE>CuO</span>) are fine, 1308 so OK can be pressed for each question.<span style="mso-spacerun:yes"> 1309 </span>(Note that if files CuCr2O4.cif or the <span class=SpellE>CuO.cif</span> 1310 already exist, you will be asked to OK overwriting them.)</p> 1311 1312 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1313 1314 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1315 1316 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span 1317 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1318 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 1319 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="_x0000_s1045" 1320 type="#_x0000_t75" style='position:absolute;left:0;text-align:left; 1321 margin-left:161.8pt;margin-top:0;width:213pt;height:89pt;z-index:251675648; 1322 visibility:visible;mso-wrap-style:square;mso-wrap-distance-left:9pt; 1323 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1324 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1325 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1326 mso-position-vertical-relative:margin'> 1327 <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/> 1328 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1329 </v:shape><![endif]--><![if !vml]><img width=215 height=91 1330 src="SequentialTutorial_files/image006.png" align=right hspace=9 v:shapes="_x0000_s1045"><![endif]><span 1331 style="mso-spacerun:yes"> </span>Read in the ~7 K dataset (OH_00.fxye) 1332 using Import/Powder Data/from GSAS powder data file to open a file browser. Again 1333 select Òzip archiveÓ and the downloaded <span style='font-family:Courier'>SeqTut.zip</span> 1180 </v:shape><![endif]--><![if !vml]><img width=284 height=119 1181 src="SequentialTutorial_files/image004.jpg" align=right hspace=12 v:shapes="Picture_x0020_21"><![endif]><span 1182 style='mso-spacerun:yes'> </span>Read in the ~7 K dataset (OH_00.fxye) using 1183 Import/Powder Data/from GSAS powder data file to open a file browser. Again 1184 select zip archive and the downloaded <span style='font-family:Courier'>SeqTut.zip</span> 1334 1185 file. Select file <span style='font-family:Courier'>OH_00.fxye</span> (use of 1335 1186 the filter can again be helpful) and press OK. </p> … … 1345 1196 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; 1346 1197 mso-width-relative:page;mso-height-relative:page'> 1347 <v:imagedata src="SequentialTutorial_files/image00 7.png" o:title=""/>1198 <v:imagedata src="SequentialTutorial_files/image005.png" o:title=""/> 1348 1199 <w:wrap type="topAndBottom"/> 1349 1200 </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> 1350 1201 <table cellpadding=0 cellspacing=0> 1351 1202 <tr> 1352 <td width= 36height=0></td>1203 <td width=48 height=0></td> 1353 1204 </tr> 1354 1205 <tr> 1355 1206 <td></td> 1356 <td><img width= 164 height=159 src="SequentialTutorial_files/image008.png"1207 <td><img width=216 height=210 src="SequentialTutorial_files/image006.png" 1357 1208 v:shapes="Picture_x0020_3"></td> 1358 1209 </tr> … … 1364 1215 1365 1216 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1366 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1057" type="#_x0000_t75" 1367 style='width:238pt;height:125pt;visibility:visible;mso-wrap-style:square'> 1368 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/> 1369 </v:shape><![endif]--><![if !vml]><img border=0 width=240 height=127 1370 src="SequentialTutorial_files/image010.png" v:shapes="_x0000_i1057"><![endif]></span></p> 1217 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1" o:spid="_x0000_i1057" 1218 type="#_x0000_t75" style='width:237.75pt;height:125.25pt;visibility:visible; 1219 mso-wrap-style:square'> 1220 <v:imagedata src="SequentialTutorial_files/image007.png" o:title=""/> 1221 </v:shape><![endif]--><![if !vml]><img width=317 height=167 1222 src="SequentialTutorial_files/image008.png" v:shapes="Picture_x0020_1"><![endif]></span></p> 1371 1223 1372 1224 <p class=MsoListParagraphCxSpMiddle>Note that the instrument parameter file … … 1376 1228 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1377 1229 1378 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1379 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1380 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 1230 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1231 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1232 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 1381 1233 </span></span></span><![endif]>Map the phases to the data: After reading in the 1382 1234 dataset, a window used to select phases is shown. Select both phases and press 1383 OK.<span style= "mso-spacerun:yes"> </span></p>1235 OK.<span style='mso-spacerun:yes'> </span></p> 1384 1236 1385 1237 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1386 1238 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7" o:spid="_x0000_i1056" 1387 type="#_x0000_t75" style='width:176 pt;height:146pt;visibility:visible;1239 type="#_x0000_t75" style='width:176.25pt;height:146.25pt;visibility:visible; 1388 1240 mso-wrap-style:square'> 1389 <v:imagedata src="SequentialTutorial_files/image0 11.png" o:title=""/>1390 </v:shape><![endif]--><![if !vml]><img border=0 width=178 height=1481391 src="SequentialTutorial_files/image01 2.png" v:shapes="Picture_x0020_7"><![endif]></span></p>1392 1393 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1394 1395 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1396 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1397 style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'> 1241 <v:imagedata src="SequentialTutorial_files/image009.png" o:title=""/> 1242 </v:shape><![endif]--><![if !vml]><img width=235 height=195 1243 src="SequentialTutorial_files/image010.png" v:shapes="Picture_x0020_7"><![endif]></span></p> 1244 1245 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1246 1247 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1248 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1249 style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'> 1398 1250 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_4" 1399 1251 o:spid="_x0000_s1043" type="#_x0000_t75" style='position:absolute;left:0; 1400 1252 text-align:left;margin-left:199.05pt;margin-top:0;width:250.25pt;height:127.15pt; 1401 1253 z-index:251677696;visibility:visible;mso-wrap-style:square; 1402 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1254 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1255 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1403 1256 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1404 1257 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1405 mso-position-vertical-relative:margin'> 1406 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/> 1258 mso-position-vertical-relative:margin;mso-width-percent:0; 1259 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1260 <v:imagedata src="SequentialTutorial_files/image011.png" o:title=""/> 1407 1261 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1408 </v:shape><![endif]--><![if !vml]><img width= 252 height=1291409 src="SequentialTutorial_files/image01 4.png" align=right hspace=9v:shapes="Picture_x0020_4"><![endif]>We1262 </v:shape><![endif]--><![if !vml]><img width=334 height=170 1263 src="SequentialTutorial_files/image012.png" align=right hspace=12 v:shapes="Picture_x0020_4"><![endif]>We 1410 1264 want to fit the lattice parameters, background, and a phase fraction 1411 initially.<span style="mso-spacerun:yes"> </span>To illustrate how 1412 constraints are used, we will refine both phase fractions, but constrain their 1413 sum to be one. To set up the constraint, click on the Constraints item in the 1414 data tree and the Select tab/ÓHistogram/PhaseÓ <span class=GramE>menu<span 1415 style="mso-spacerun:yes"> </span>item</span>, and then click on the 1416 Edit/Add constraint menu item.</p> 1265 initially.<span style='mso-spacerun:yes'> </span>To illustrate how constraints 1266 are used, we will refine both phase fractions, but constrain their sum to be 1267 one. To set up the constraint, click on the Constraints item in the data tree 1268 and the Select tab/Histogram/Phase menu<span style='mso-spacerun:yes'> 1269 </span>item, and then click on the Edit/Add constraint menu item.</p> 1417 1270 1418 1271 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; … … 1420 1273 type="#_x0000_t75" style='width:78pt;height:54pt;visibility:visible; 1421 1274 mso-wrap-style:square'> 1422 <v:imagedata src="SequentialTutorial_files/image01 5.png" o:title=""/>1423 </v:shape><![endif]--><![if !vml]><img border=0 width=80 height=561424 src="SequentialTutorial_files/image01 6.png" v:shapes="Picture_x0020_5"><![endif]></span><span1425 style= "mso-spacerun:yes"> </span></p>1275 <v:imagedata src="SequentialTutorial_files/image013.png" o:title=""/> 1276 </v:shape><![endif]--><![if !vml]><img width=104 height=72 1277 src="SequentialTutorial_files/image014.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span 1278 style='mso-spacerun:yes'> </span></p> 1426 1279 1427 1280 <p class=MsoListParagraphCxSpMiddle>In the next window, select the phase … … 1432 1285 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1433 1286 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1054" 1434 type="#_x0000_t75" style='width:328pt;height:129pt;visibility:visible; 1287 type="#_x0000_t75" style='width:327.75pt;height:129pt;visibility:visible; 1288 mso-wrap-style:square'> 1289 <v:imagedata src="SequentialTutorial_files/image015.png" o:title=""/> 1290 </v:shape><![endif]--><![if !vml]><img width=437 height=172 1291 src="SequentialTutorial_files/image016.png" v:shapes="Picture_x0020_8"><![endif]></span><span 1292 style='mso-spacerun:yes'> </span></p> 1293 1294 <p class=MsoListParagraphCxSpMiddle>In the next window, select either the other 1295 phase fraction (<span style='font-family:Courier'>1:0<span class=GramE>:Scale</span>)</span><span 1296 style='mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin; 1297 mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin'> or select all 1298 phases (</span><span style='font-family:Courier'>all:0:Scale</span><span 1299 style='mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin; 1300 mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p> 1301 1302 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1303 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053" 1304 type="#_x0000_t75" style='width:338.25pt;height:129.75pt;visibility:visible; 1435 1305 mso-wrap-style:square'> 1436 1306 <v:imagedata src="SequentialTutorial_files/image017.png" o:title=""/> 1437 </v:shape><![endif]--><![if !vml]><img border=0 width=330 height=131 1438 src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_8"><![endif]></span><span 1439 style="mso-spacerun:yes"> </span></p> 1440 1441 <p class=MsoListParagraphCxSpMiddle>In the next window, select either the other 1442 phase fraction (<span style='font-family:Courier'>1:0:Scale)</span><span 1443 style='mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin; 1444 mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin'> or select all 1445 phases (</span><span style='font-family:Courier'>all:0<span class=GramE>:Scale</span></span><span 1446 style='mso-ascii-font-family:Cambria;mso-ascii-theme-font:minor-latin; 1447 mso-hansi-font-family:Cambria;mso-hansi-theme-font:minor-latin'>)<o:p></o:p></span></p> 1448 1449 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1450 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1053" 1451 type="#_x0000_t75" style='width:338pt;height:130pt;visibility:visible; 1452 mso-wrap-style:square'> 1453 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/> 1454 </v:shape><![endif]--><![if !vml]><img border=0 width=340 height=132 1455 src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_10"><![endif]></span></p> 1307 </v:shape><![endif]--><![if !vml]><img width=451 height=173 1308 src="SequentialTutorial_files/image018.png" v:shapes="Picture_x0020_10"><![endif]></span></p> 1456 1309 1457 1310 <p class=MsoListParagraphCxSpMiddle>This creates the desired constraint, which … … 1461 1314 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1462 1315 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_11" o:spid="_x0000_i1052" 1463 type="#_x0000_t75" style='width:254pt;height:129pt;visibility:visible; 1316 type="#_x0000_t75" style='width:254.25pt;height:129pt;visibility:visible; 1317 mso-wrap-style:square'> 1318 <v:imagedata src="SequentialTutorial_files/image019.png" o:title=""/> 1319 </v:shape><![endif]--><![if !vml]><img width=339 height=172 1320 src="SequentialTutorial_files/image020.png" v:shapes="Picture_x0020_11"><![endif]></span></p> 1321 1322 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1323 1324 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1325 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1326 style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'> 1327 </span></span></span><![endif]>Now we select the variables to refine. </p> 1328 1329 <p class=MsoNormal><o:p> </o:p></p> 1330 1331 <p class=MsoListParagraphCxSpFirst>Click on the first phase (CuCr2O4) click on 1332 the refine unit cell option (on the General tab). (You will likely need to 1333 click on the triangle to the left of the Phase entry to open the tree item.</p> 1334 1335 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1336 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12" o:spid="_x0000_i1051" 1337 type="#_x0000_t75" style='width:405pt;height:62.25pt;visibility:visible; 1464 1338 mso-wrap-style:square'> 1465 1339 <v:imagedata src="SequentialTutorial_files/image021.png" o:title=""/> 1466 </v:shape><![endif]--><![if !vml]><img border=0 width=256 height=131 1467 src="SequentialTutorial_files/image022.png" v:shapes="Picture_x0020_11"><![endif]></span></p> 1468 1469 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1470 1471 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span 1472 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1473 style='mso-list:Ignore'>8.<span style='font:7.0pt "Times New Roman"'> 1474 </span></span></span><![endif]>Now we select the variables to refine. </p> 1475 1476 <p class=MsoNormal><o:p> </o:p></p> 1477 1478 <p class=MsoListParagraphCxSpFirst>Click on the first phase (CuCr2O4) click on 1479 the refine unit cell option (on the General tab). (You will likely need to 1480 click on the triangle to the left of the Phase entry to ÒopenÓ the tree item.</p> 1340 </v:shape><![endif]--><![if !vml]><img width=540 height=83 1341 src="SequentialTutorial_files/image022.jpg" v:shapes="Picture_x0020_12"><![endif]></span></p> 1342 1343 <p class=MsoListParagraphCxSpMiddle>We also want to refine the phase fraction 1344 for this phase, so move to the Data tab, click on show PWDR OH_00.fxye Bank 1 1345 and click on the Phase fraction box to cause that to be refined.<span 1346 style='mso-spacerun:yes'> </span></p> 1481 1347 1482 1348 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1483 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12" o:spid="_x0000_i1051" 1484 type="#_x0000_t75" style='width:405pt;height:62pt;visibility:visible; 1485 mso-wrap-style:square'> 1349 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1050" type="#_x0000_t75" 1350 style='width:260.25pt;height:99pt;visibility:visible;mso-wrap-style:square'> 1486 1351 <v:imagedata src="SequentialTutorial_files/image023.png" o:title=""/> 1487 </v:shape><![endif]--><![if !vml]><img border=0 width=407 height=64 1488 src="SequentialTutorial_files/image024.png" v:shapes="Picture_x0020_12"><![endif]></span></p> 1489 1490 <p class=MsoListParagraphCxSpMiddle>We also want to refine the phase fraction 1491 for this phase, so move to the Data tab, click on Òshow PWDR OH_00.fxye Bank 1Ó 1492 and click on the Phase fraction box to cause that to be refined.<span 1493 style="mso-spacerun:yes"> </span></p> 1494 1495 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1496 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13" o:spid="_x0000_i1050" 1497 type="#_x0000_t75" style='width:260pt;height:99pt;visibility:visible; 1498 mso-wrap-style:square'> 1499 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/> 1500 </v:shape><![endif]--><![if !vml]><img border=0 width=262 height=101 1501 src="SequentialTutorial_files/image026.png" v:shapes="Picture_x0020_13"><![endif]></span></p> 1352 </v:shape><![endif]--><![if !vml]><img width=347 height=132 1353 src="SequentialTutorial_files/image024.jpg" v:shapes="_x0000_i1050"><![endif]></span></p> 1502 1354 1503 1355 <p class=MsoListParagraphCxSpMiddle>Repeat this with the second phase (<span … … 1505 1357 click on the General tab and on the refine unit cell option. We also want to 1506 1358 refine the phase fraction for this phase, so move to the Data tab, click on 1507 Òshow PWDR OH_00.fxye Bank 1Ó and click on the Phase fraction box to cause that 1508 to be refined.<span style="mso-spacerun:yes"> </span>Also click on the 1509 single (isotropic) <span class=SpellE>microstrain</span> term for this second 1510 phase.</p> 1359 show PWDR OH_00.fxye Bank 1 and click on the Phase fraction box to cause that 1360 to be refined.<span style='mso-spacerun:yes'> </span>Also click on the single 1361 (isotropic) <span class=SpellE>microstrain</span> term for this second phase.</p> 1511 1362 1512 1363 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1516 1367 text-align:left;margin-left:208.5pt;margin-top:891.2pt;width:259.7pt;height:92.55pt; 1517 1368 z-index:251678720;visibility:visible;mso-wrap-style:square; 1518 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1369 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1370 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1519 1371 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1520 1372 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 1521 mso-position-vertical-relative:margin'> 1522 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/> 1373 mso-position-vertical-relative:margin;mso-width-percent:0; 1374 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1375 <v:imagedata src="SequentialTutorial_files/image025.png" o:title=""/> 1523 1376 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1524 </v:shape><![endif]--><![if !vml]><img width= 262 height=951525 src="SequentialTutorial_files/image02 8.png" align=right hspace=9v:shapes="Picture_x0020_14"><![endif]>Also1377 </v:shape><![endif]--><![if !vml]><img width=346 height=123 1378 src="SequentialTutorial_files/image026.png" align=right hspace=12 v:shapes="Picture_x0020_14"><![endif]>Also 1526 1379 click on the Background entry for the PWDR OH_00.fxye Bank 1 entry in the data 1527 1380 tree (you will likely need to click on the triangle to the left of the entry to 1528 ÒopenÓthe tree item.) Confirm that Background function should already be set1381 open the tree item.) Confirm that Background function should already be set 1529 1382 as <span class=SpellE>chebyshev</span> and the Refine flag should be checked. 1530 Change the ÒNo. <span class=SpellE><span class=GramE>coeff</span></span>.Ó1531 entry from 3 to 6 tointroduce more background terms. </p>1383 Change the No. <span class=SpellE>coeff</span>. entry from 3 to 6 to 1384 introduce more background terms. </p> 1532 1385 1533 1386 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1552 1405 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1553 1406 1554 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1555 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1556 style='mso-list:Ignore'>9.<span style='font:7.0pt "Times New Roman"'> 1407 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1408 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1409 style='mso-list:Ignore'>9.<span style='font:7.0pt "Times New Roman"'> 1557 1410 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_15" 1558 1411 o:spid="_x0000_s1041" type="#_x0000_t75" style='position:absolute;left:0; 1559 1412 text-align:left;margin-left:102.2pt;margin-top:-53.75pt;width:153.4pt; 1560 1413 height:236.55pt;z-index:251679744;visibility:visible;mso-wrap-style:square; 1561 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1414 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1415 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1562 1416 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1563 1417 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 1564 mso-position-vertical-relative:margin'> 1565 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/> 1418 mso-position-vertical-relative:margin;mso-width-percent:0; 1419 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1420 <v:imagedata src="SequentialTutorial_files/image027.png" o:title=""/> 1566 1421 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1567 </v:shape><![endif]--><![if !vml]><img width= 155 height=2391568 src="SequentialTutorial_files/image0 30.png" align=right hspace=9v:shapes="Picture_x0020_15"><![endif]>Optional:1422 </v:shape><![endif]--><![if !vml]><img width=205 height=315 1423 src="SequentialTutorial_files/image028.png" align=right hspace=12 v:shapes="Picture_x0020_15"><![endif]>Optional: 1569 1424 confirm that the initial parameters have been selected correctly for refinement 1570 1425 using the Calculate/View LS <span class=SpellE>parms</span> menu item. There 1571 will be 15 refined parameters: <span style='font-family:Courier'>0<span 1572 class=GramE>::</span>A</span>x (x=0,1,2) and <span style='font-family:Courier'>1::A</span>x 1573 (x=0,1,2,4), the reciprocal lattice metric terms for each phase; <span 1574 style='font-family:Courier'>:0:Scale</span>, the histogram scale factor, <span 1575 style='font-family:Courier'>:0:Back:</span>x (x=0-5), the six background 1576 coefficients and <span style='font-family:Courier'>::constr0</span> which is 1577 generated from the constraints. The phase factors, x<span style='font-family: 1578 Courier'>:0<span class=GramE>:Scale</span></span> (x=1,2) are shown as 1426 will be 15 refined parameters: <span style='font-family:Courier'>0::A</span>x 1427 (x=0,1,2) and <span style='font-family:Courier'>1::A</span>x (x=0,1,2,4), the 1428 reciprocal lattice metric terms for each phase; <span style='font-family:Courier'>:0:Scale</span>, 1429 the histogram scale factor, <span style='font-family:Courier'>:0:Back:</span>x 1430 (x=0-5), the six background coefficients and <span style='font-family:Courier'>::constr0</span> 1431 which is generated from the constraints. The phase factors, x<span class=GramE><span 1432 style='font-family:Courier'>:0:Scale</span></span> (x=1,2) are shown as 1579 1433 constrained. </p> 1580 1434 … … 1583 1437 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1584 1438 1585 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1586 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1587 style='mso-list:Ignore'>10.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use1588 the Calculate/Refine menu item to initiate the refinement. Since the project 1589 has not been saved, you will be asked to select a name (and optionally a 1590 directory)for the GSAS-II project (.<span class=SpellE>gpx</span>) file.<span1591 style= "mso-spacerun:yes"> </span>The file name <span class=SpellE><span1439 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1440 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1441 style='mso-list:Ignore'>10.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use 1442 the Calculate/Refine menu item to initiate the refinement. Since the project has 1443 not been saved, you will be asked to select a name (and optionally a directory) 1444 for the GSAS-II project (.<span class=SpellE>gpx</span>) file.<span 1445 style='mso-spacerun:yes'> </span>The file name <span class=SpellE><span 1592 1446 style='font-family:Courier'>SeqTut.gpx</span></span> is assumed here. The 1593 1447 refinement progresses quickly to <span class=GramE>a</span> <span class=SpellE>Rw</span> … … 1596 1450 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1597 1451 1598 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1599 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1600 style='mso-list:Ignore'>11.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>There1452 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1453 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1454 style='mso-list:Ignore'>11.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>There 1601 1455 are several additional variables that should now be added. One should always 1602 refine a zero correction or sample displacement parameter. In this case, the best1603 choice is the Sample X <span class=SpellE>displ</span>. <span class=GramE>parameter</span>1456 refine a zero correction or sample displacement parameter. In this case, the 1457 best choice is the Sample X <span class=SpellE>displ</span>. <span class=GramE>parameter</span> 1604 1458 on the Sample Parameters section of histogram PWDR OH_00.fxye Bank 1. (Note 1605 1459 that data range >>90 degrees is needed before the Sample Y <span … … 1614 1468 text-align:left;margin-left:230.4pt;margin-top:0;width:281.6pt;height:130.65pt; 1615 1469 z-index:251666432;visibility:visible;mso-wrap-style:square; 1616 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1470 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1471 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1617 1472 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1618 1473 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1619 mso-position-vertical-relative:margin'> 1620 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/> 1474 mso-position-vertical-relative:margin;mso-width-percent:0; 1475 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1476 <v:imagedata src="SequentialTutorial_files/image029.png" o:title=""/> 1621 1477 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1622 </v:shape><![endif]--><![if !vml]><img width= 284 height=1331623 src="SequentialTutorial_files/image03 2.png" align=right hspace=9v:shapes="Picture_x0020_13"><![endif]>Clicking1624 on the PWDR OH_00.fxye Bank 1 entry shows the ÒRietveld plotÓand zooming in on1478 </v:shape><![endif]--><![if !vml]><img width=375 height=174 1479 src="SequentialTutorial_files/image030.png" align=right hspace=12 v:shapes="Picture_x0020_13"><![endif]>Clicking 1480 on the PWDR OH_00.fxye Bank 1 entry shows the Rietveld plot and zooming in on 1625 1481 different regions of the pattern provides insight on how the fit could be 1626 1482 improved. The background is not well fit in the low angle range and examination 1627 shows a ÒhumpÓ of low-angle scattering from ~4.5 to 6 degrees. <span 1628 class=GramE>This is more easily fit by adding a background peak than extra 1629 terms to the background function</span>. Select the Background item in 1630 histogram PWDR OH_00.fxye Bank 1 and change the ÒPeaks in BackgroundÓ from 0 to 1631 1.<span style="mso-spacerun:yes"> </span>Change the peak position to the 1632 approximate peak center (5.25 degrees) and set the intensity and Gaussian width 1633 (sig) to be refined.<span style="mso-spacerun:yes"> </span><i 1634 style='mso-bidi-font-style:normal'><u>Important</u></i>: note that one must 1635 click on another box to ensure that input is recorded. </p> 1636 1637 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1638 1639 <p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then add 1640 the position of this peak to the fit. </p> 1483 shows a hump of low-angle scattering from ~4.5 to 6 degrees. This is more 1484 easily fit by adding a background peak than extra terms to the background 1485 function. Select the Background item in histogram PWDR OH_00.fxye Bank 1 and 1486 change the Peaks in Background from 0 to 1.<span style='mso-spacerun:yes'> 1487 </span>Change the peak position to the approximate peak center (5.25 degrees) 1488 and set the intensity and Gaussian width (sig) to be refined.<span 1489 style='mso-spacerun:yes'> </span><i style='mso-bidi-font-style:normal'><u>Important</u></i>: 1490 note that one must click on another box to ensure that input is recorded. </p> 1491 1492 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1493 1494 <p class=MsoListParagraphCxSpMiddle>Once the fit has been improved we can then 1495 add the position of this peak to the fit. </p> 1641 1496 1642 1497 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1646 1501 text-align:left;margin-left:211.1pt;margin-top:0;width:262.3pt;height:253.7pt; 1647 1502 z-index:251680768;visibility:visible;mso-wrap-style:square; 1648 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1503 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1504 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1649 1505 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1650 1506 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1651 mso-position-vertical-relative:margin'> 1652 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/> 1507 mso-position-vertical-relative:margin;mso-width-percent:0; 1508 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1509 <v:imagedata src="SequentialTutorial_files/image031.png" o:title=""/> 1653 1510 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1654 </v:shape><![endif]--><![if !vml]><img width= 264 height=2561655 src="SequentialTutorial_files/image03 4.png" align=right hspace=9v:shapes="Picture_x0020_16"><![endif]>While1511 </v:shape><![endif]--><![if !vml]><img width=350 height=338 1512 src="SequentialTutorial_files/image032.png" align=right hspace=12 v:shapes="Picture_x0020_16"><![endif]>While 1656 1513 in other projects I might postpone this until later, we can also start on 1657 1514 improving the peak fit. We will do this by varying the sample broadening for … … 1659 1516 first phase (CuCr2O4) and Data tab, click on the <span class=SpellE>Cryst</span>. 1660 1517 <span class=GramE>Size and <span class=SpellE>microstrain</span> parameters to 1661 add those parameters to the fit.</span><span style="mso-spacerun:yes"> 1662 </span></p> 1518 add those parameters to the fit.</span><span style='mso-spacerun:yes'> </span></p> 1663 1519 1664 1520 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1670 1526 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1671 1527 1672 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 9 level1 lfo1'><![if !supportLists]><span1673 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1674 style='mso-list:Ignore'>12.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>We1528 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo4'><![if !supportLists]><span 1529 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1530 style='mso-list:Ignore'>12.<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>We 1675 1531 can now include the position flag for the background peak in the refinement. Do 1676 1532 this using the Background item, as before. Be sure to click on some other box … … 1684 1540 strain model. Rather than choosing the relative complex generalized model, we 1685 1541 can introduce only two terms with the uniaxial model.<span 1686 style= "mso-spacerun:yes"> </span>Trial and error will show that the 0101542 style='mso-spacerun:yes'> </span>Trial and error will show that the 010 1687 1543 direction works best. Click on the first phase (CuCr2O4) and Data tab and 1688 select uniaxial for the <span class=SpellE>Mustrain</span> model and use Ò0 11689 0 Ófor the Unique axis, <span class=GramE>HKL .</span> <span class=GramE>Select1544 select uniaxial for the <span class=SpellE>Mustrain</span> model and use 0 1 1545 0 for the Unique axis, <span class=GramE>HKL .</span> <span class=GramE>Select 1690 1546 refinement for both Equatorial and Axial <span class=SpellE>mustrain</span>.</span> 1691 1547 </p> … … 1697 1553 item shows that the goodness of fit (GOF) is 1.1 (corresponding to a reduced <b 1698 1554 style='mso-bidi-font-weight:normal'><span style='font-family:"Lucida Grande"; 1699 color:black'>χ</span></b><sup>2</sup> of 1.2) with 23 refined parameters. While1700 atomic parameters could now be refined, as shown in the plot, this is clearly a 1701 good enough place to start refinement with all the datasets. </p>1555 color:black'>χ</span></b><sup>2</sup> of 1.2) with 23 refined parameters. 1556 While atomic parameters could now be refined, as shown in the plot, this is 1557 clearly a good enough place to start refinement with all the datasets. </p> 1702 1558 1703 1559 <p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US; 1704 1560 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1049" 1705 type="#_x0000_t75" style='width:3 40pt;height:255pt;visibility:visible;1561 type="#_x0000_t75" style='width:339.75pt;height:255pt;visibility:visible; 1706 1562 mso-wrap-style:square'> 1707 <v:imagedata src="SequentialTutorial_files/image03 5.png" o:title=""/>1708 </v:shape><![endif]--><![if !vml]><img border=0 width=342 height=2571709 src="SequentialTutorial_files/image03 6.png" v:shapes="Picture_x0020_15"><![endif]></span></p>1563 <v:imagedata src="SequentialTutorial_files/image033.png" o:title=""/> 1564 </v:shape><![endif]--><![if !vml]><img width=453 height=340 1565 src="SequentialTutorial_files/image034.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p> 1710 1566 1711 1567 <h2>Step 2: Prepare for sequential fit. </h2> … … 1714 1570 1715 1571 <p class=MsoNormal>There is one significant difference between fitting a 1716 sequence of datasets versus fitting a single data set. Rather than fitting lattice1717 constants (for which there will be only one set for each phase in the entire1718 refinement), we will use the Hydrostatic/Elastic strain terms (parameters1719 <p><span class=GramE>:<</span>h>:<span class=SpellE>Dxx</span>) to 1720 t reat the change in lattice parameters. These items describe the change in1572 sequence of datasets versus fitting a single data set. Rather than fitting 1573 lattice constants (for which there will be only one set for each phase in the 1574 entire refinement), we will use the Hydrostatic/Elastic strain terms 1575 (parameters <p<span class=GramE>>:</span><h>:<span class=SpellE>Dxx</span>) 1576 to treat the change in lattice parameters. These items describe the change in 1721 1577 lattice parameters and appear in the Phase Data tab, where there is a set for 1722 1578 each histogram assigned to the phase. We will make a switch to use this for the … … 1739 1595 convergence. </p> 1740 1596 1741 <p class=MsoNormal><span style= "mso-spacerun:yes"> </span></p>1742 1743 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 10 level1 lfo2'><![if !supportLists]><span1744 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1745 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1597 <p class=MsoNormal><span style='mso-spacerun:yes'> </span></p> 1598 1599 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 1600 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1601 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1746 1602 </span></span></span><![endif]>Click on the first phase (CuCr2O4) and on the 1747 1603 General tab, click on the refine unit cell option to turn off refinement. </p> 1748 1604 1749 <p class=MsoListParagraphCxSpMiddle><span 1750 style="mso-spacerun:yes"> </span><span style='mso-fareast-language:EN-US; 1751 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1048" 1752 type="#_x0000_t75" style='width:404pt;height:86pt;visibility:visible; 1753 mso-wrap-style:square'> 1754 <v:imagedata src="SequentialTutorial_files/image037.png" o:title=""/> 1755 </v:shape><![endif]--><![if !vml]><img border=0 width=406 height=88 1756 src="SequentialTutorial_files/image038.png" v:shapes="Picture_x0020_16"><![endif]></span></p> 1757 1758 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1759 1760 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo2'><![if !supportLists]><span 1761 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1762 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 1605 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span 1606 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1607 id="_x0000_i1048" type="#_x0000_t75" style='width:404.25pt;height:86.25pt; 1608 visibility:visible;mso-wrap-style:square'> 1609 <v:imagedata src="SequentialTutorial_files/image035.png" o:title=""/> 1610 </v:shape><![endif]--><![if !vml]><img width=539 height=115 1611 src="SequentialTutorial_files/image036.png" v:shapes="_x0000_i1048"><![endif]></span></p> 1612 1613 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1614 1615 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 1616 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1617 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 1763 1618 </span></span></span><![endif]>On the Data tab, click on the D11, D22 and D33 1764 1619 terms to refine the lattice strain terms. While here, to simplify convergence … … 1766 1621 turn off the refinement of the three peak width terms and the phase fraction. </p> 1767 1622 1768 <p class=MsoListParagraphCxSpMiddle><span 1769 style="mso-spacerun:yes"> </span><span style='mso-fareast-language:EN-US; 1770 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_72" o:spid="_x0000_i1047" 1771 type="#_x0000_t75" style='width:265pt;height:254pt;visibility:visible; 1772 mso-wrap-style:square'> 1773 <v:imagedata src="SequentialTutorial_files/image039.png" o:title=""/> 1774 </v:shape><![endif]--><![if !vml]><img border=0 width=267 height=256 1775 src="SequentialTutorial_files/image040.png" v:shapes="Picture_x0020_72"><![endif]></span></p> 1776 1777 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1778 1779 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo2'><![if !supportLists]><span 1780 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1781 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 1623 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span 1624 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1625 id="Picture_x0020_72" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:264.75pt; 1626 height:254.25pt;visibility:visible;mso-wrap-style:square'> 1627 <v:imagedata src="SequentialTutorial_files/image037.png" o:title=""/> 1628 </v:shape><![endif]--><![if !vml]><img width=353 height=339 1629 src="SequentialTutorial_files/image038.png" v:shapes="Picture_x0020_72"><![endif]></span></p> 1630 1631 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1632 1633 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 1634 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1635 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 1782 1636 </span></span></span><![endif]>Click on the second phase (<span class=SpellE>CuO</span>) 1783 1637 and on the General tab, click on the refine unit cell option to turn off … … 1788 1642 <p class=MsoListParagraphCxSpMiddle>On the Data tab for <span class=SpellE>CuO</span>, 1789 1643 click on the D11, D22, and D33 terms to refine the lattice strain terms and 1790 turn off refinement of the phase fraction. <span 1791 style="mso-spacerun:yes"> </span>We could refine the D13 term (which 1792 corresponds to the <span class=SpellE>CuO</span> β* angle), but we do not 1793 expect this to change much and expect the refinement to be relatively 1794 insensitive to this, due to the small number of <span class=SpellE>CuO</span> 1795 peaks that are in the pattern.)</p> 1644 turn off refinement of the phase fraction.<span style='mso-spacerun:yes'> 1645 </span>We could refine the D13 term (which corresponds to the <span 1646 class=SpellE>CuO</span> β* angle), but we do not expect this to change 1647 much and expect the refinement to be relatively insensitive to this, due to the 1648 small number of <span class=SpellE>CuO</span> peaks that are in the pattern.)</p> 1796 1649 1797 1650 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1799 1652 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1800 1653 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_71" o:spid="_x0000_i1046" 1801 type="#_x0000_t75" style='width:264pt;height:25 3pt;visibility:visible;1654 type="#_x0000_t75" style='width:264pt;height:252.75pt;visibility:visible; 1802 1655 mso-wrap-style:square'> 1803 <v:imagedata src="SequentialTutorial_files/image0 41.png" o:title="" croptop="2615f"1656 <v:imagedata src="SequentialTutorial_files/image039.png" o:title="" croptop="2615f" 1804 1657 cropbottom="5827f" cropleft="4311f" cropright="4217f"/> 1805 </v:shape><![endif]--><![if !vml]><img border=0 width=266 height=2551806 src="SequentialTutorial_files/image04 2.png" v:shapes="Picture_x0020_71"><![endif]></span></p>1807 1808 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1809 1810 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 10 level1 lfo2'><![if !supportLists]><span1811 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1812 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 1658 </v:shape><![endif]--><![if !vml]><img width=352 height=337 1659 src="SequentialTutorial_files/image040.png" v:shapes="Picture_x0020_71"><![endif]></span></p> 1660 1661 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1662 1663 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 1664 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1665 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 1813 1666 </span></span></span><![endif]>Also at this stage, turn off the all the 1814 1667 background refinement terms by clicking on Background on the histogram tree … … 1819 1672 1820 1673 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1821 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1045" type="#_x0000_t75" 1822 style='width:290pt;height:134pt;visibility:visible;mso-wrap-style:square'> 1823 <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="4264f" 1674 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13" o:spid="_x0000_i1045" 1675 type="#_x0000_t75" style='width:290.25pt;height:134.25pt;visibility:visible; 1676 mso-wrap-style:square'> 1677 <v:imagedata src="SequentialTutorial_files/image041.png" o:title="" croptop="4264f" 1824 1678 cropbottom="9111f" cropleft="3592f" cropright="4103f"/> 1825 </v:shape><![endif]--><![if !vml]><img border=0 width=292 height=1361826 src="SequentialTutorial_files/image04 4.png" v:shapes="_x0000_i1045"><![endif]></span></p>1679 </v:shape><![endif]--><![if !vml]><img width=387 height=179 1680 src="SequentialTutorial_files/image042.png" v:shapes="Picture_x0020_13"><![endif]></span></p> 1827 1681 1828 1682 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1832 1686 text-align:left;margin-left:126.25pt;margin-top:0;width:177.45pt;height:234pt; 1833 1687 z-index:251684864;visibility:visible;mso-wrap-style:square; 1834 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1688 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1689 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1835 1690 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1836 1691 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1837 mso-position-vertical-relative:margin'> 1838 <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="2496f" 1692 mso-position-vertical-relative:margin;mso-width-percent:0; 1693 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1694 <v:imagedata src="SequentialTutorial_files/image043.png" o:title="" croptop="2496f" 1839 1695 cropbottom="6233f" cropleft="6198f" cropright="5868f"/> 1840 1696 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1841 </v:shape><![endif]--><![if !vml]><img width= 179 height=2361842 src="SequentialTutorial_files/image04 6.png" align=right hspace=9v:shapes="Picture_x0020_33"><![endif]>Likewise,1697 </v:shape><![endif]--><![if !vml]><img width=237 height=312 1698 src="SequentialTutorial_files/image044.png" align=right hspace=12 v:shapes="Picture_x0020_33"><![endif]>Likewise, 1843 1699 for the histogram Sample Parameters turn off and the Sample Displacement 1844 1700 parameter by clicking on the Sample Parameters item in the histogram entries.</p> … … 1846 1702 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1847 1703 1848 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l 10 level1 lfo2'><![if !supportLists]><span1849 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1850 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 1704 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo6'><![if !supportLists]><span 1705 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1706 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 1851 1707 </span></span></span><![endif]>One can confirm that the number of parameters is 1852 1708 now 7 (3 <span class=SpellE>Dxx</span> terms for phase 1, 3 <span class=SpellE>Dxx</span> … … 1868 1724 <p class=MsoNormal><o:p> </o:p></p> 1869 1725 1870 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 3 level1 lfo3'><![if !supportLists]><span1871 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1872 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1726 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span 1727 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1728 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1873 1729 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_17" 1874 1730 o:spid="_x0000_s1037" type="#_x0000_t75" style='position:absolute;left:0; 1875 1731 text-align:left;margin-left:109.05pt;margin-top:576.2pt;width:160.25pt; 1876 1732 height:156.85pt;z-index:251681792;visibility:visible;mso-wrap-style:square; 1877 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1733 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1734 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1878 1735 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1879 1736 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 1880 mso-position-vertical-relative:margin'> 1881 <v:imagedata src="SequentialTutorial_files/image047.png" o:title="" croptop="3745f" 1737 mso-position-vertical-relative:margin;mso-width-percent:0; 1738 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1739 <v:imagedata src="SequentialTutorial_files/image045.png" o:title="" croptop="3745f" 1882 1740 cropbottom="9062f" cropleft="6179f" cropright="6822f"/> 1883 1741 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1884 </v:shape><![endif]--><![if !vml]><img width= 162 height=1591885 src="SequentialTutorial_files/image04 8.png" align=right hspace=9v:shapes="Picture_x0020_17"><![endif]>The1742 </v:shape><![endif]--><![if !vml]><img width=214 height=209 1743 src="SequentialTutorial_files/image046.png" align=right hspace=12 v:shapes="Picture_x0020_17"><![endif]>The 1886 1744 remaining datasets are read using Import/Powder Data/from GSAS powder data file 1887 to open a file browser. Again select Òzip archiveÓ and the downloaded <span 1888 style='font-family:Courier'>SeqTut.zip</span> file. Select all <span 1889 class=GramE>the .<span class=SpellE>fxye</span></span> files except <span 1890 style='font-family:Courier'>OH_00.fxye</span> (use of the filter can again be 1891 helpful to show just the data file; press Set All and then unselect the one unneeded 1892 file). </p> 1745 to open a file browser. Again select zip archive and the downloaded <span 1746 style='font-family:Courier'>SeqTut.zip</span> file. Select all the .<span 1747 class=SpellE>fxye</span> files except <span style='font-family:Courier'>OH_00.fxye</span> 1748 (use of the filter can again be helpful to show just the data file; press Set 1749 All and then unselect the one unneeded file). </p> 1893 1750 1894 1751 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1899 1756 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 1900 1757 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1044" 1901 type="#_x0000_t75" style='width:299 pt;height:203pt;visibility:visible;1758 type="#_x0000_t75" style='width:299.25pt;height:203.25pt;visibility:visible; 1902 1759 mso-wrap-style:square'> 1903 <v:imagedata src="SequentialTutorial_files/image04 9.png" o:title="" croptop="3160f"1760 <v:imagedata src="SequentialTutorial_files/image047.png" o:title="" croptop="3160f" 1904 1761 cropbottom="7136f" cropleft="3738f" cropright="3737f"/> 1905 </v:shape><![endif]--><![if !vml]><img border=0 width=301 height=2051906 src="SequentialTutorial_files/image0 50.png" v:shapes="Picture_x0020_19"><![endif]></span></p>1762 </v:shape><![endif]--><![if !vml]><img width=399 height=271 1763 src="SequentialTutorial_files/image048.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 1907 1764 1908 1765 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 1925 1782 text-align:left;margin-left:105.35pt;margin-top:0;width:156.55pt;height:84.25pt; 1926 1783 z-index:251667456;visibility:visible;mso-wrap-style:square; 1927 mso-width-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; 1928 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; 1929 mso-position-horizontal:right;mso-position-horizontal-relative:margin; 1930 mso-position-vertical:bottom;mso-position-vertical-relative:margin; 1931 mso-width-percent:0;mso-width-relative:margin'> 1932 <v:imagedata src="SequentialTutorial_files/image051.png" o:title=""/> 1784 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1785 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1786 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1787 mso-position-horizontal-relative:margin;mso-position-vertical:bottom; 1788 mso-position-vertical-relative:margin;mso-width-percent:0; 1789 mso-height-percent:0;mso-width-relative:margin;mso-height-relative:page'> 1790 <v:imagedata src="SequentialTutorial_files/image049.png" o:title=""/> 1933 1791 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1934 </v:shape><![endif]--><![if !vml]><img width= 159 height=861935 src="SequentialTutorial_files/image05 2.png" align=right hspace=9v:shapes="Picture_x0020_18"><![endif]>Optional:1792 </v:shape><![endif]--><![if !vml]><img width=209 height=112 1793 src="SequentialTutorial_files/image050.png" align=right hspace=12 v:shapes="Picture_x0020_18"><![endif]>Optional: 1936 1794 Note that with this many files to plot, the default graphics mode, which 1937 1795 displays all <span class=GramE>datasets</span> can be a bit cumbersome.<span 1938 style= "mso-spacerun:yes"> </span>To change this, click on the main entry1939 forany of the datasets (for example the PWDR OH_00.fxye Bank 1), click on the1940 frame of the plot window and press the ÒsÓ key.<span1941 style="mso-spacerun:yes"> </span>(Alternately, press the ÒKÓ icon from 1942 the list at the bottom of plot, between the Òfloppy diskÓ and Òquestion markÓ 1943 icons and then select Òs: toggle single plotÓfrom the pop-up window). </p>1796 style='mso-spacerun:yes'> </span>To change this, click on the main entry for 1797 any of the datasets (for example the PWDR OH_00.fxye Bank 1), click on the 1798 frame of the plot window and press the s key.<span style='mso-spacerun:yes'> 1799 </span>(Alternately, press the K icon from the list at the bottom of plot, 1800 between the floppy disk and question mark icons and then select s: toggle 1801 single plot from the pop-up window). </p> 1944 1802 1945 1803 <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> … … 1956 1814 <p class=MsoListParagraphCxSpFirst><o:p> </o:p></p> 1957 1815 1958 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 7 level1 lfo9'><![if !supportLists]><span1959 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1960 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1816 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span 1817 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1818 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1961 1819 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_19" 1962 1820 o:spid="_x0000_s1035" type="#_x0000_t75" style='position:absolute;left:0; 1963 1821 text-align:left;margin-left:18.3pt;margin-top:9.2pt;width:69.5pt;height:33pt; 1964 1822 z-index:251668480;visibility:visible;mso-wrap-style:square; 1965 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1823 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1824 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1966 1825 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1967 1826 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 1968 mso-position-vertical-relative:margin'> 1969 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/> 1827 mso-position-vertical-relative:margin;mso-width-percent:0; 1828 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1829 <v:imagedata src="SequentialTutorial_files/image051.png" o:title=""/> 1970 1830 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1971 </v:shape><![endif]--><![if !vml]><img width= 72 height=351972 src="SequentialTutorial_files/image05 4.png" align=right hspace=9v:shapes="Picture_x0020_19"><![endif]>Copy1831 </v:shape><![endif]--><![if !vml]><img width=93 height=44 1832 src="SequentialTutorial_files/image052.jpg" align=right hspace=12 v:shapes="Picture_x0020_19"><![endif]>Copy 1973 1833 the histogram parameters from the first histogram to the new ones: Click on the 1974 1834 original PWDR OH_00.fxye Bank 1 entry. Use menu command Commands/Copy <span … … 1981 1841 text-align:left;margin-left:111.35pt;margin-top:45.2pt;width:162.55pt; 1982 1842 height:159.05pt;z-index:251669504;visibility:visible;mso-wrap-style:square; 1983 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1843 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1844 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1984 1845 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 1985 1846 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 1986 mso-position-vertical-relative:margin'> 1987 <v:imagedata src="SequentialTutorial_files/image055.png" o:title=""/> 1847 mso-position-vertical-relative:margin;mso-width-percent:0; 1848 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1849 <v:imagedata src="SequentialTutorial_files/image053.png" o:title=""/> 1988 1850 <w:wrap type="square" anchorx="margin" anchory="margin"/> 1989 </v:shape><![endif]--><![if !vml]><img width= 165 height=1611990 src="SequentialTutorial_files/image05 6.png" align=right hspace=9v:shapes="Picture_x0020_20"><![endif]>This1851 </v:shape><![endif]--><![if !vml]><img width=217 height=212 1852 src="SequentialTutorial_files/image054.png" align=right hspace=12 v:shapes="Picture_x0020_20"><![endif]>This 1991 1853 causes a dialog box where the sections to be copied are selected. We need to 1992 1854 duplicate the Limits, Background and Sample Parameters between all histograms. … … 2007 1869 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2008 1870 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1043" 2009 type="#_x0000_t75" style='width:161 pt;height:159pt;visibility:visible;1871 type="#_x0000_t75" style='width:161.25pt;height:159pt;visibility:visible; 2010 1872 mso-wrap-style:square'> 2011 <v:imagedata src="SequentialTutorial_files/image05 7.png" o:title="" croptop="3169f"1873 <v:imagedata src="SequentialTutorial_files/image055.png" o:title="" croptop="3169f" 2012 1874 cropbottom="8776f" cropleft="6460f" cropright="6263f"/> 2013 </v:shape><![endif]--><![if !vml]><img border=0 width=163 height=1612014 src="SequentialTutorial_files/image05 8.png" v:shapes="Picture_x0020_20"><![endif]></span></p>1875 </v:shape><![endif]--><![if !vml]><img width=215 height=212 1876 src="SequentialTutorial_files/image056.png" v:shapes="Picture_x0020_20"><![endif]></span></p> 2015 1877 2016 1878 <p class=MsoListParagraphCxSpLast>That the copy has been performed can be … … 2024 1886 <p class=MsoNormal><o:p> </o:p></p> 2025 1887 2026 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 7 level1 lfo9'><![if !supportLists]><span2027 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2028 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 1888 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span 1889 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1890 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2029 1891 </span></span></span><![endif]>Click on the first phase (CuCr2O4) and on the 2030 1892 Data tab. The press the Copy Button;</p> 2031 1893 2032 1894 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2033 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1042" type="#_x0000_t75" 2034 style='width:272pt;height:312pt;visibility:visible;mso-wrap-style:square'> 2035 <v:imagedata src="SequentialTutorial_files/image059.png" o:title=""/> 2036 </v:shape><![endif]--><![if !vml]><img border=0 width=274 height=314 2037 src="SequentialTutorial_files/image060.png" v:shapes="_x0000_i1042"><![endif]></span><span 2038 style="mso-spacerun:yes"> </span></p> 1895 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_16" o:spid="_x0000_i1042" 1896 type="#_x0000_t75" style='width:272.25pt;height:312pt;visibility:visible; 1897 mso-wrap-style:square'> 1898 <v:imagedata src="SequentialTutorial_files/image057.png" o:title=""/> 1899 </v:shape><![endif]--><![if !vml]><img width=363 height=416 1900 src="SequentialTutorial_files/image058.png" v:shapes="Picture_x0020_16"><![endif]></span><span 1901 style='mso-spacerun:yes'> </span></p> 2039 1902 2040 1903 <p class=MsoListParagraphCxSpMiddle><span class=GramE>a</span> dialog window … … 2042 1905 originating dataset in the list, and there is no harm in copying parameters to 2043 1906 all histograms (including the origin), this is a good chance to show how the 2044 toggle button is used. Select only the ÒOH_00.fxyeÓentry. Then press the1907 toggle button is used. Select only the OH_00.fxye entry. Then press the 2045 1908 Toggle All button to invert the selections. Then press OK.</p> 2046 1909 … … 2049 1912 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2050 1913 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1041" 2051 type="#_x0000_t75" style='width:17 2pt;height:158pt;visibility:visible;1914 type="#_x0000_t75" style='width:171.75pt;height:158.25pt;visibility:visible; 2052 1915 mso-wrap-style:square'> 2053 <v:imagedata src="SequentialTutorial_files/image0 61.png" o:title="" croptop="3456f"1916 <v:imagedata src="SequentialTutorial_files/image059.png" o:title="" croptop="3456f" 2054 1917 cropbottom="9070f" cropleft="5898f" cropright="3179f"/> 2055 </v:shape><![endif]--><![if !vml]><img border=0 width=174 height=1602056 src="SequentialTutorial_files/image06 2.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape2057 id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:15 7pt;2058 height:15 7pt;visibility:visible;mso-wrap-style:square'>2059 <v:imagedata src="SequentialTutorial_files/image06 3.png" o:title="" croptop="3744f"1918 </v:shape><![endif]--><![if !vml]><img width=229 height=211 1919 src="SequentialTutorial_files/image060.png" v:shapes="Picture_x0020_23"><![endif]><!--[if gte vml 1]><v:shape 1920 id="Picture_x0020_22" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:156.75pt; 1921 height:156.75pt;visibility:visible;mso-wrap-style:square'> 1922 <v:imagedata src="SequentialTutorial_files/image061.png" o:title="" croptop="3744f" 2060 1923 cropbottom="9050f" cropleft="6461f" cropright="7653f"/> 2061 </v:shape><![endif]--><![if !vml]><img border=0 width=159 height=1592062 src="SequentialTutorial_files/image06 4.png" v:shapes="Picture_x0020_22"><![endif]></span></p>1924 </v:shape><![endif]--><![if !vml]><img width=209 height=209 1925 src="SequentialTutorial_files/image062.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 2063 1926 2064 1927 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2065 1928 2066 1929 <p class=MsoListParagraphCxSpMiddle>It can be verified that the copy took place 2067 by clicking ÒShowÓfor additional banks. </p>2068 2069 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2070 2071 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 7 level1 lfo9'><![if !supportLists]><span2072 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2073 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 1930 by clicking Show for additional banks. </p> 1931 1932 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1933 1934 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo10'><![if !supportLists]><span 1935 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1936 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2074 1937 </span></span></span><![endif]>Copy the Phase/Histogram parameters within the 2075 1938 second phase by clicking on it (<span class=SpellE>CuO</span>) in the data tree … … 2089 1952 <p class=MsoNormal><o:p> </o:p></p> 2090 1953 2091 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 1 level1 lfo5'><![if !supportLists]><span2092 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2093 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 1954 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span 1955 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1956 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2094 1957 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_24" 2095 1958 o:spid="_x0000_s1033" type="#_x0000_t75" style='position:absolute;left:0; 2096 1959 text-align:left;margin-left:111.65pt;margin-top:90.2pt;width:162.85pt; 2097 1960 height:156.85pt;z-index:251682816;visibility:visible;mso-wrap-style:square; 2098 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1961 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1962 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2099 1963 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 2100 1964 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 2101 mso-position-vertical-relative:margin'> 2102 <v:imagedata src="SequentialTutorial_files/image065.png" o:title="" croptop="4033f" 1965 mso-position-vertical-relative:margin;mso-width-percent:0; 1966 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 1967 <v:imagedata src="SequentialTutorial_files/image063.png" o:title="" croptop="4033f" 2103 1968 cropbottom="8773f" cropleft="6179f" cropright="5980f"/> 2104 1969 <w:wrap type="square" anchorx="margin" anchory="margin"/> 2105 </v:shape><![endif]--><![if !vml]><img width= 165 height=1592106 src="SequentialTutorial_files/image06 6.png" align=right hspace=9v:shapes="Picture_x0020_24"><![endif]>First,1970 </v:shape><![endif]--><![if !vml]><img width=217 height=209 1971 src="SequentialTutorial_files/image064.png" align=right hspace=12 v:shapes="Picture_x0020_24"><![endif]>First, 2107 1972 select the Controls item in the data tree and press the Select data button. </p> 2108 1973 2109 1974 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2110 1975 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1039" 2111 type="#_x0000_t75" style='width:267pt;height:8 5pt;visibility:visible;1976 type="#_x0000_t75" style='width:267pt;height:84.75pt;visibility:visible; 2112 1977 mso-wrap-style:square'> 2113 <v:imagedata src="SequentialTutorial_files/image06 7.png" o:title=""/>2114 </v:shape><![endif]--><![if !vml]><img border=0 width=269 height=872115 src="SequentialTutorial_files/image06 8.png" v:shapes="Picture_x0020_25"><![endif]></span></p>1978 <v:imagedata src="SequentialTutorial_files/image065.png" o:title=""/> 1979 </v:shape><![endif]--><![if !vml]><img width=356 height=113 1980 src="SequentialTutorial_files/image066.png" v:shapes="Picture_x0020_25"><![endif]></span></p> 2116 1981 2117 1982 <p class=MsoListParagraphCxSpMiddle>This opens a window where all histograms 2118 1983 can be selected (it would be equally valid to skip the first histogram, since 2119 that has already been fully fit). Press OK and note that the Controls window 2120 now lists the number of datasets in the sequential refinement and two new 2121 controls.</p>2122 2123 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2124 2125 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 1 level1 lfo5'><![if !supportLists]><span2126 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2127 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 1984 that has already been fully fit). Press OK and note that the Controls window now 1985 lists the number of datasets in the sequential refinement and two new controls. 1986 </p> 1987 1988 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1989 1990 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span 1991 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 1992 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2128 1993 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_34" 2129 1994 o:spid="_x0000_s1032" type="#_x0000_t75" style='position:absolute;left:0; 2130 1995 text-align:left;margin-left:218.8pt;margin-top:225.2pt;width:270pt;height:95.75pt; 2131 1996 z-index:251683840;visibility:visible;mso-wrap-style:square; 2132 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1997 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 1998 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2133 1999 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 2134 2000 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 2135 mso-position-vertical-relative:margin'> 2136 <v:imagedata src="SequentialTutorial_files/image069.png" o:title="" croptop="5426f" 2001 mso-position-vertical-relative:margin;mso-width-percent:0; 2002 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 2003 <v:imagedata src="SequentialTutorial_files/image067.png" o:title="" croptop="5426f" 2137 2004 cropbottom="12546f" cropleft="3993f" cropright="3707f"/> 2138 2005 <w:wrap type="square" anchorx="margin" anchory="margin"/> 2139 </v:shape><![endif]--><![if !vml]><img width= 272 height=982140 src="SequentialTutorial_files/image0 70.png" align=right hspace=9v:shapes="Picture_x0020_34"><![endif]>Check2141 the ÒCopy results to next histogramÓcheckbox. This is essential. If this is2006 </v:shape><![endif]--><![if !vml]><img width=360 height=128 2007 src="SequentialTutorial_files/image068.png" align=right hspace=12 v:shapes="Picture_x0020_34"><![endif]>Check 2008 the Copy results to next histogram checkbox. This is essential. If this is 2142 2009 not selected, then every refinement will start with the current parameters 2143 2010 (which are all identical, since they were set with the Copy operations.) The … … 2147 2014 fail. </p> 2148 2015 2149 <p class=MsoListParagraphCxSpMiddle><span 2150 style="mso-spacerun:yes"> </span></p> 2016 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p> 2151 2017 2152 2018 <p class=MsoListParagraphCxSpMiddle>Note that the Reverse order checkbox causes … … 2156 2022 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2157 2023 2158 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 1 level1 lfo5'><![if !supportLists]><span2159 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2160 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2024 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span 2025 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2026 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2161 2027 </span></span></span><![endif]>Change the number of cycles to 10. This is 2162 2028 important, so that refinements have enough cycles to fully adjust to the … … 2164 2030 next refinement. </p> 2165 2031 2166 <p class=MsoListParagraphCxSpMiddle><span 2167 style="mso-spacerun:yes"> </span></p> 2168 2169 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo5'><![if !supportLists]><span 2170 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2171 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2032 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span></p> 2033 2034 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span 2035 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2036 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2172 2037 </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_28" 2173 2038 o:spid="_x0000_s1031" type="#_x0000_t75" style='position:absolute;left:0; 2174 2039 text-align:left;margin-left:28.3pt;margin-top:513.2pt;width:79.5pt;height:51.5pt; 2175 2040 z-index:251671552;visibility:visible;mso-wrap-style:square; 2176 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2041 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 2042 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2177 2043 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 2178 2044 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 2179 mso-position-vertical-relative:margin'> 2180 <v:imagedata src="SequentialTutorial_files/image071.png" o:title=""/> 2045 mso-position-vertical-relative:margin;mso-width-percent:0; 2046 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 2047 <v:imagedata src="SequentialTutorial_files/image069.png" o:title=""/> 2181 2048 <w:wrap type="square" anchorx="margin" anchory="margin"/> 2182 </v:shape><![endif]--><![if !vml]><img width= 82 height=542183 src="SequentialTutorial_files/image07 2.png" align=right hspace=9v:shapes="Picture_x0020_28"><![endif]>Start2049 </v:shape><![endif]--><![if !vml]><img width=106 height=69 2050 src="SequentialTutorial_files/image070.jpg" align=right hspace=12 v:shapes="Picture_x0020_28"><![endif]>Start 2184 2051 the sequential refinement with the Calculate/Sequential refine</p> 2185 2052 … … 2192 2059 2193 2060 <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><o:wrapblock><v:shapetype 2194 id="_x0000_t202" coordsize="21600,21600" o:spt="202" path="m 0,0l0,21600,21600,21600,21600,0xe">2061 id="_x0000_t202" coordsize="21600,21600" o:spt="202" path="m,l,21600r21600,l21600,xe"> 2195 2062 <v:stroke joinstyle="miter"/> 2196 2063 <v:path gradientshapeok="t" o:connecttype="rect"/> … … 2205 2072 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; 2206 2073 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1::D22, 1::D33, 1::D11, <o:p></o:p></span></p> 2256 2123 <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p> </o:p></span></p> 2257 2124 <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous 2258 2125 refinement has 7 variables<o:p></o:p></span></p> 2259 2126 <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables 2260 in current but not in previous: 1 <span class=GramE>::</span>Scale, 1::<span2261 class= SpellE>Mustrain;i</span>, <o:p></o:p></span></p>2127 in current but not in previous: 1::Scale, 1::<span class=SpellE>Mustrain<span 2128 class=GramE>;i</span></span>, <o:p></o:p></span></p> 2262 2129 <p class=MsoNormal><o:p> </o:p></p> 2263 2130 </div> … … 2270 2137 <table cellpadding=0 cellspacing=0> 2271 2138 <tr> 2272 <td width= 37height=0></td>2139 <td width=48 height=0></td> 2273 2140 </tr> 2274 2141 <tr> 2275 2142 <td></td> 2276 <td><img width= 427 height=80 src="SequentialTutorial_files/image073.png"2277 alt="Text Box: **** ERROR - variable list for this histogram does not match previous  3;current histogram PWDR OH_04.fxye Bank 1 has 6 variables Variables in previous but not in current: 1::D22, 1::D33, 1::D11, Previous refinement has 7 variables Variables in current but not in previous: 1::Scale, 1::Mustrain;i, "2143 <td><img width=572 height=109 src="SequentialTutorial_files/image071.png" 2144 alt="Text Box: **** ERROR - variable list for this histogram does not match previous current histogram PWDR OH_04.fxye Bank 1 has 6 variables Variables in previous but not in current: 1::D22, 1::D33, 1::D11, Previous refinement has 7 variables Variables in current but not in previous: 1::Scale, 1::Mustrain;i, " 2278 2145 v:shapes="Text_x0020_Box_x0020_3"></td> 2279 2146 </tr> … … 2283 2150 (This error results if the parameters for the second phase were not copied in 2284 2151 part 3 so that the phase fraction and strain broadening are retained for all 2285 but the first histogram and the 1<span class=GramE>::</span><span class=SpellE>D<i 2286 style='mso-bidi-font-style:normal'>ii</i></span> terms are only included the 2287 first.)</p> 2152 but the first histogram and the 1::<span class=SpellE>D<i style='mso-bidi-font-style: 2153 normal'>ii</i></span> terms are only included the first.)</p> 2288 2154 2289 2155 <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> … … 2293 2159 <p class=MsoListParagraphCxSpFirst><o:p> </o:p></p> 2294 2160 2295 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 4 level1 lfo11'><![if !supportLists]><span2296 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2297 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2161 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo14'><![if !supportLists]><span 2162 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2163 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2298 2164 </span></span></span><![endif]>When the refinement completes, a window will be 2299 2165 displayed where you are asked if you want to load the results:</p> … … 2311 2177 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; 2312 2178 mso-width-relative:page;mso-height-relative:page'> 2313 <v:imagedata src="SequentialTutorial_files/image07 4.png" o:title=""2179 <v:imagedata src="SequentialTutorial_files/image072.png" o:title="" 2314 2180 croptop="5978f" cropbottom="14816f" cropleft="4284f" cropright="4357f"/> 2315 2181 <w:wrap type="topAndBottom"/> … … 2317 2183 <table cellpadding=0 cellspacing=0 align=left> 2318 2184 <tr> 2319 <td width= 78height=0></td>2185 <td width=104 height=0></td> 2320 2186 </tr> 2321 2187 <tr> 2322 2188 <td></td> 2323 <td><img width= 243 height=79 src="SequentialTutorial_files/image075.png"2189 <td><img width=321 height=103 src="SequentialTutorial_files/image073.png" 2324 2190 v:shapes="Picture_x0020_29"></td> 2325 2191 </tr> … … 2337 2203 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2338 2204 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1038" 2339 type="#_x0000_t75" style='width:353 pt;height:179pt;visibility:visible;2205 type="#_x0000_t75" style='width:353.25pt;height:179.25pt;visibility:visible; 2340 2206 mso-wrap-style:square'> 2341 <v:imagedata src="SequentialTutorial_files/image07 6.png" o:title="" croptop="2939f"2207 <v:imagedata src="SequentialTutorial_files/image074.png" o:title="" croptop="2939f" 2342 2208 cropbottom="7921f" cropleft="2809f" cropright="3415f"/> 2343 </v:shape><![endif]--><![if !vml]><img border=0 width=355 height=1812344 src="SequentialTutorial_files/image07 7.png" v:shapes="Picture_x0020_41"><![endif]></span></p>2209 </v:shape><![endif]--><![if !vml]><img width=471 height=239 2210 src="SequentialTutorial_files/image075.png" v:shapes="Picture_x0020_41"><![endif]></span></p> 2345 2211 2346 2212 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2355 2221 100*(4.1-4.0)/4.0, or 2.5).</span> Since the convergence criterion in the 2356 2222 controls is 0.0001 (or 0.01%) we can see that only two of the refinements shown 2357 failed to converge – these are highlighted in yellow. However, these2358 s hifts are still quite small, so that there is no reason to provide further2359 cycles ofrefinement without adding new variable parameters. </p>2223 failed to converge these are highlighted in yellow. However, these shifts are 2224 still quite small, so that there is no reason to provide further cycles of 2225 refinement without adding new variable parameters. </p> 2360 2226 2361 2227 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2372 2238 <p class=MsoListParagraphCxSpMiddle>Before going farther, it is useful to 2373 2239 review the trends in the lattice parameters as a sanity check. This can be done 2374 by double-clicking on a column of the table, such as the 0 <span class=GramE>::</span>b2375 parameter, whichdisplays this plot:</p>2240 by double-clicking on a column of the table, such as the 0::b parameter, which 2241 displays this plot:</p> 2376 2242 2377 2243 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2379 2245 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2380 2246 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1037" 2381 type="#_x0000_t75" style='width:34 9pt;height:300pt;visibility:visible;2247 type="#_x0000_t75" style='width:348.75pt;height:300pt;visibility:visible; 2382 2248 mso-wrap-style:square'> 2383 <v:imagedata src="SequentialTutorial_files/image07 8.png" o:title="" croptop="1185f"2249 <v:imagedata src="SequentialTutorial_files/image076.png" o:title="" croptop="1185f" 2384 2250 cropbottom="2863f" cropleft="1936f" cropright="1768f"/> 2385 </v:shape><![endif]--><![if !vml]><img border=0 width=351 height=3022386 src="SequentialTutorial_files/image07 9.png" v:shapes="Picture_x0020_42"><![endif]></span></p>2251 </v:shape><![endif]--><![if !vml]><img width=465 height=400 2252 src="SequentialTutorial_files/image077.png" v:shapes="Picture_x0020_42"><![endif]></span></p> 2387 2253 2388 2254 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2392 2258 text-align:left;margin-left:108.85pt;margin-top:423.2pt;width:160.05pt; 2393 2259 height:154.9pt;z-index:251687936;visibility:visible;mso-wrap-style:square; 2394 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2260 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; 2261 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2395 2262 mso-wrap-distance-bottom:0;mso-position-horizontal:right; 2396 2263 mso-position-horizontal-relative:margin;mso-position-vertical:absolute; 2397 mso-position-vertical-relative:margin'> 2398 <v:imagedata src="SequentialTutorial_files/image080.png" o:title="" croptop="4537f" 2264 mso-position-vertical-relative:margin;mso-width-percent:0; 2265 mso-height-percent:0;mso-width-relative:page;mso-height-relative:page'> 2266 <v:imagedata src="SequentialTutorial_files/image078.png" o:title="" croptop="4537f" 2399 2267 cropbottom="8924f" cropleft="6531f" cropright="6547f"/> 2400 2268 <w:wrap type="square" anchorx="margin" anchory="margin"/> 2401 </v:shape><![endif]--><![if !vml]><img width= 162 height=1572402 src="SequentialTutorial_files/image0 81.png" align=right hspace=9v:shapes="Picture_x0020_43"><![endif]>Pressing2403 the ÒKÓ icon or pressing the ÒsÓ key brings up a menu where the x-axis can be2404 selected as temperature. If the plot fails to update, click on another column2405 and thenreturn to the original column. </p>2269 </v:shape><![endif]--><![if !vml]><img width=213 height=207 2270 src="SequentialTutorial_files/image079.png" align=right hspace=12 v:shapes="Picture_x0020_43"><![endif]>Pressing 2271 the K icon or pressing the s key brings up a menu where the x-axis can be selected 2272 as temperature. If the plot fails to update, click on another column and then 2273 return to the original column. </p> 2406 2274 2407 2275 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2409 2277 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2410 2278 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1036" 2411 type="#_x0000_t75" style='width:29 2pt;height:222pt;visibility:visible;2279 type="#_x0000_t75" style='width:291.75pt;height:222pt;visibility:visible; 2412 2280 mso-wrap-style:square'> 2413 <v:imagedata src="SequentialTutorial_files/image08 2.png" o:title=""/>2414 </v:shape><![endif]--><![if !vml]><img border=0 width=294 height=2242415 src="SequentialTutorial_files/image08 3.png" v:shapes="Picture_x0020_45"><![endif]><span2416 style= "mso-spacerun:yes"> </span></span></p>2281 <v:imagedata src="SequentialTutorial_files/image080.png" o:title=""/> 2282 </v:shape><![endif]--><![if !vml]><img width=389 height=296 2283 src="SequentialTutorial_files/image081.jpg" v:shapes="Picture_x0020_45"><![endif]><span 2284 style='mso-spacerun:yes'> </span></span></p> 2417 2285 2418 2286 <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> … … 2421 2289 2422 2290 <p class=MsoNormal>At this point we choose to continue the refinements from 2423 their current values (note that the ÒCopy results to next histogramÓcheckbox2291 their current values (note that the Copy results to next histogram checkbox 2424 2292 is automatically unchecked after a successful sequential refinement.) including 2425 2293 some additional parameters in the refinement. We will do this is a few steps. </p> 2426 2294 2427 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 2 level1 lfo8'><![if !supportLists]><span2428 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2429 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2295 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2296 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2297 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2430 2298 </span></span></span><![endif]>Restore the background parameters as before for 2431 2299 any one histogram and then use the File/Copy flags menu item to copy these … … 2437 2305 2438 2306 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2439 mso-no-proof:yes'><span style= "mso-spacerun:yes"> </span><!--[if gte vml 1]><v:shape2307 mso-no-proof:yes'><span style='mso-spacerun:yes'> </span><!--[if gte vml 1]><v:shape 2440 2308 id="Picture_x0020_47" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:4in; 2441 2309 height:132pt;visibility:visible;mso-wrap-style:square'> 2442 <v:imagedata src="SequentialTutorial_files/image08 4.png" o:title="" croptop="4514f"2310 <v:imagedata src="SequentialTutorial_files/image082.png" o:title="" croptop="4514f" 2443 2311 cropbottom="9604f" cropleft="4103f" cropright="3837f"/> 2444 </v:shape><![endif]--><![if !vml]><img border=0 width=290 height=1342445 src="SequentialTutorial_files/image08 5.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p>2312 </v:shape><![endif]--><![if !vml]><img width=384 height=176 2313 src="SequentialTutorial_files/image083.png" v:shapes="Picture_x0020_47"><![endif]><o:p></o:p></span></p> 2446 2314 2447 2315 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2450 2318 o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0; 2451 2319 text-align:left;margin-left:0;margin-top:0;width:56pt;height:35pt;z-index:251688960; 2452 visibility:visible;mso-wrap-style:square;mso-wrap-distance-left:9pt; 2453 mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 2454 mso-wrap-distance-bottom:0;mso-position-horizontal:left; 2455 mso-position-horizontal-relative:margin;mso-position-vertical:top; 2456 mso-position-vertical-relative:margin'> 2320 visibility:visible;mso-wrap-style:square;mso-width-percent:0; 2321 mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; 2322 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; 2323 mso-position-horizontal:left;mso-position-horizontal-relative:margin; 2324 mso-position-vertical:top;mso-position-vertical-relative:margin; 2325 mso-width-percent:0;mso-height-percent:0;mso-width-relative:page; 2326 mso-height-relative:page'> 2327 <v:imagedata src="SequentialTutorial_files/image084.png" o:title=""/> 2328 <w:wrap type="square" anchorx="margin" anchory="margin"/> 2329 </v:shape><![endif]--><![if !vml]><img width=75 height=47 2330 src="SequentialTutorial_files/image085.jpg" align=left hspace=12 v:shapes="Picture_x0020_48"><![endif]><span 2331 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2332 id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158.25pt; 2333 height:152.25pt;visibility:visible;mso-wrap-style:square'> 2457 2334 <v:imagedata src="SequentialTutorial_files/image086.png" o:title=""/> 2458 <w:wrap type="square" anchorx="margin" anchory="margin"/> 2459 </v:shape><![endif]--><![if !vml]><img width=58 height=37 2460 src="SequentialTutorial_files/image087.png" align=left hspace=9 v:shapes="Picture_x0020_48"><![endif]><span 2461 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2462 id="Picture_x0020_49" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:158pt; 2463 height:152pt;visibility:visible;mso-wrap-style:square'> 2464 <v:imagedata src="SequentialTutorial_files/image088.png" o:title=""/> 2465 </v:shape><![endif]--><![if !vml]><img border=0 width=160 height=154 2466 src="SequentialTutorial_files/image089.png" v:shapes="Picture_x0020_49"><![endif]></span></p> 2335 </v:shape><![endif]--><![if !vml]><img width=211 height=203 2336 src="SequentialTutorial_files/image087.jpg" v:shapes="Picture_x0020_49"><![endif]></span></p> 2467 2337 2468 2338 <p class=MsoNormal><o:p> </o:p></p> 2469 2339 2470 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 2 level1 lfo8'><![if !supportLists]><span2471 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2472 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2340 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2341 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2342 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2473 2343 </span></span></span><![endif]>Likewise, include the Sample X displacement 2474 2344 parameter and again use the Command/Copy flags menu item. </p> … … 2478 2348 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2479 2349 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_84" o:spid="_x0000_i1033" 2480 type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:17 8pt;2481 height:233 pt;visibility:visible;mso-wrap-style:square'>2482 <v:imagedata src="SequentialTutorial_files/image0 90.png" o:title="s1.png"2350 type="#_x0000_t75" alt="Description: BHT3 HD:private:tmp:s1.png" style='width:177.75pt; 2351 height:233.25pt;visibility:visible;mso-wrap-style:square'> 2352 <v:imagedata src="SequentialTutorial_files/image088.png" o:title="s1" 2483 2353 croptop="2496f" cropbottom="6549f" cropleft="5811f" cropright="6065f"/> 2484 </v:shape><![endif]--><![if !vml]><img border=0 width=180 height=2352485 src="SequentialTutorial_files/image0 91.png"2354 </v:shape><![endif]--><![if !vml]><img width=237 height=311 2355 src="SequentialTutorial_files/image089.png" 2486 2356 alt="Description: BHT3 HD:private:tmp:s1.png" v:shapes="Picture_x0020_84"><![endif]></span></p> 2487 2357 2488 2358 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2489 2359 2490 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 2 level1 lfo8'><![if !supportLists]><span2491 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2492 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2360 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2361 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2362 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2493 2363 </span></span></span><![endif]>For Phase parameters add the three broadening 2494 terms for the CuCr<sub>2</sub>O<sub>4</sub> phase and the press the ÒCopy2495 flags? Óbutton. (Important: not the Copy button!) For the <span class=SpellE>CuO</span>2364 terms for the CuCr<sub>2</sub>O<sub>4</sub> phase and the press the Copy 2365 flags? button. (Important: not the Copy button!) For the <span class=SpellE>CuO</span> 2496 2366 phase, add the single sample broadening term and the remaining lattice 2497 parameter via the D13 term. <span style="mso-spacerun:yes"> </span>Again,2498 use the ÒCopy flags?Ó button. Note that an additional step is needed in order 2499 tovary Phase fractions, as will be discussed below. </p>2367 parameter via the D13 term.<span style='mso-spacerun:yes'> </span>Again, use 2368 the Copy flags? button. Note that an additional step is needed in order to 2369 vary Phase fractions, as will be discussed below. </p> 2500 2370 2501 2371 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2503 2373 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2504 2374 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_52" o:spid="_x0000_i1032" 2505 type="#_x0000_t75" style='width:249pt;height:181pt;visibility:visible; 2375 type="#_x0000_t75" style='width:249pt;height:180.75pt;visibility:visible; 2376 mso-wrap-style:square'> 2377 <v:imagedata src="SequentialTutorial_files/image090.png" o:title=""/> 2378 </v:shape><![endif]--><![if !vml]><img width=332 height=241 2379 src="SequentialTutorial_files/image091.jpg" v:shapes="Picture_x0020_52"><![endif]></span></p> 2380 2381 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2382 2383 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2384 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031" 2385 type="#_x0000_t75" style='width:249pt;height:186.75pt;visibility:visible; 2506 2386 mso-wrap-style:square'> 2507 2387 <v:imagedata src="SequentialTutorial_files/image092.png" o:title=""/> 2508 </v:shape><![endif]--><![if !vml]><img border=0 width=251 height=183 2509 src="SequentialTutorial_files/image093.png" v:shapes="Picture_x0020_52"><![endif]></span></p> 2510 2511 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2512 2513 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2514 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_53" o:spid="_x0000_i1031" 2515 type="#_x0000_t75" style='width:249pt;height:187pt;visibility:visible; 2516 mso-wrap-style:square'> 2517 <v:imagedata src="SequentialTutorial_files/image094.png" o:title=""/> 2518 </v:shape><![endif]--><![if !vml]><img border=0 width=251 height=189 2519 src="SequentialTutorial_files/image095.png" v:shapes="Picture_x0020_53"><![endif]></span></p> 2520 2521 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2522 2523 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span 2524 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2525 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2388 </v:shape><![endif]--><![if !vml]><img width=332 height=249 2389 src="SequentialTutorial_files/image093.jpg" v:shapes="Picture_x0020_53"><![endif]></span></p> 2390 2391 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2392 2393 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2394 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2395 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2526 2396 </span></span></span><![endif]>Start the sequential refinement again with the 2527 2397 Calculate/Sequential refine menu item. The fits are significantly improved at … … 2531 2401 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2532 2402 2533 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 2 level1 lfo8'><![if !supportLists]><span2534 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2535 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 2403 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2404 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2405 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 2536 2406 </span></span></span><![endif]>We can now add the phase fractions into the 2537 2407 refinement, by clicking on the Phase fraction checkbox and Copy Flags button … … 2551 2421 mso-position-vertical:absolute;mso-position-vertical-relative:text; 2552 2422 mso-width-percent:0;mso-height-percent:0;mso-width-relative:margin; 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</span>:constr0, <o:p></o:p></span></p>2471 in previous but not in current<span class=GramE>: ::constr0</span>, <o:p></o:p></span></p> 2602 2472 <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'><o:p> </o:p></span></p> 2603 2473 <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Previous 2604 2474 refinement has 23 variables<o:p></o:p></span></p> 2605 2475 <p class=MsoNormal><span style='font-size:10.0pt;font-family:Courier'>Variables 2606 in current but not in previous: 1<span class=GramE>::</span>Scale, 2607 0::Scale, <o:p></o:p></span></p> 2476 in current but not in previous: 1::Scale, 0::Scale, <o:p></o:p></span></p> 2608 2477 <p class=MsoNormal><o:p> </o:p></p> 2609 2478 </div> … … 2616 2485 <table cellpadding=0 cellspacing=0 align=left> 2617 2486 <tr> 2618 <td width= 49height=0></td>2487 <td width=64 height=0></td> 2619 2488 </tr> 2620 2489 <tr> 2621 2490 <td></td> 2622 <td><img width= 427 height=80 src="SequentialTutorial_files/image096.png"2623 alt="Text Box: **** ERROR - variable list for this histogram does not match previous  3;current histogram PWDR OH_04.fxye Bank 1 has 24 variables Variables in previous but not in current: ::constr0, Previous refinement has 23 variables Variables in current but not in previous: 1::Scale, 0::Scale, "2491 <td><img width=572 height=108 src="SequentialTutorial_files/image094.png" 2492 alt="Text Box: **** ERROR - variable list for this histogram does not match previous current histogram PWDR OH_04.fxye Bank 1 has 24 variables Variables in previous but not in current: ::constr0, Previous refinement has 23 variables Variables in current but not in previous: 1::Scale, 0::Scale, " 2624 2493 v:shapes="Text_x0020_Box_x0020_87"></td> 2625 2494 </tr> … … 2644 2513 2645 2514 <p class=MsoListParagraphCxSpMiddle>To set up the new constraint, click on the 2646 Constraints item in the data tree and the Select tab/ÓHistogram/PhaseÓ <span 2647 class=GramE>menu<span style="mso-spacerun:yes"> </span>item</span>, and 2648 then click on the Edit/Add constraint menu item. From the menu, we want one of 2649 the two x<span class=GramE><span style='font-family:Courier'>:*</span></span><span 2650 style='font-family:Courier'>:Scale</span> wild card phase fractions. </p> 2651 2652 <p class=MsoListParagraphCxSpMiddle><span 2653 style="mso-spacerun:yes"> </span><span style='mso-fareast-language:EN-US; 2654 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1030" 2655 type="#_x0000_t75" style='width:359pt;height:155pt;visibility:visible; 2656 mso-wrap-style:square'> 2657 <v:imagedata src="SequentialTutorial_files/image097.png" o:title="" croptop="3844f" 2515 Constraints item in the data tree and the Select tab/Histogram/Phase 2516 menu<span style='mso-spacerun:yes'> </span>item, and then click on the 2517 Edit/Add constraint menu item. From the menu, we want one of the two x<span 2518 style='font-family:Courier'>:*<span class=GramE>:Scale</span></span> wild card 2519 phase fractions. </p> 2520 2521 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span 2522 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2523 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:359.25pt; 2524 height:155.25pt;visibility:visible;mso-wrap-style:square'> 2525 <v:imagedata src="SequentialTutorial_files/image095.png" o:title="" croptop="3844f" 2658 2526 cropbottom="8174f" cropleft="3258f" cropright="2910f"/> 2659 </v:shape><![endif]--><![if !vml]><img border=0 width=361 height=1572660 src="SequentialTutorial_files/image09 8.png" v:shapes="Picture_x0020_26"><![endif]></span></p>2527 </v:shape><![endif]--><![if !vml]><img width=479 height=207 2528 src="SequentialTutorial_files/image096.png" v:shapes="Picture_x0020_26"><![endif]></span></p> 2661 2529 2662 2530 <p class=MsoListParagraphCxSpMiddle>There will only be one possible matching … … 2665 2533 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2666 2534 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1029" 2667 type="#_x0000_t75" style='width:311 pt;height:104pt;visibility:visible;2535 type="#_x0000_t75" style='width:311.25pt;height:104.25pt;visibility:visible; 2668 2536 mso-wrap-style:square'> 2669 <v:imagedata src="SequentialTutorial_files/image09 9.png" o:title="" croptop="5557f"2537 <v:imagedata src="SequentialTutorial_files/image097.png" o:title="" croptop="5557f" 2670 2538 cropbottom="11943f" cropleft="3390f" cropright="3551f"/> 2671 </v:shape><![endif]--><![if !vml]><img border=0 width=313 height=1062672 src="SequentialTutorial_files/image 100.png" v:shapes="Picture_x0020_27"><![endif]></span></p>2539 </v:shape><![endif]--><![if !vml]><img width=415 height=139 2540 src="SequentialTutorial_files/image098.png" v:shapes="Picture_x0020_27"><![endif]></span></p> 2673 2541 2674 2542 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2679 2547 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2680 2548 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1028" 2681 type="#_x0000_t75" style='width:2 50pt;height:83pt;visibility:visible;2549 type="#_x0000_t75" style='width:249.75pt;height:83.25pt;visibility:visible; 2682 2550 mso-wrap-style:square'> 2683 <v:imagedata src="SequentialTutorial_files/image 101.png" o:title="" croptop="6527f"2551 <v:imagedata src="SequentialTutorial_files/image099.png" o:title="" croptop="6527f" 2684 2552 cropbottom="13784f" cropleft="4299f" cropright="4371f"/> 2685 </v:shape><![endif]--><![if !vml]><img border=0 width=252 height=852686 src="SequentialTutorial_files/image10 2.png" v:shapes="Picture_x0020_28"><![endif]></span></p>2553 </v:shape><![endif]--><![if !vml]><img width=333 height=111 2554 src="SequentialTutorial_files/image100.png" v:shapes="Picture_x0020_28"><![endif]></span></p> 2687 2555 2688 2556 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2692 2560 remove it.</p> 2693 2561 2694 <p class=MsoListParagraphCxSpMiddle><span 2695 style="mso-spacerun:yes"> </span><span style='mso-fareast-language:EN-US; 2696 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_29" o:spid="_x0000_i1027" 2697 type="#_x0000_t75" style='width:253pt;height:84pt;visibility:visible; 2698 mso-wrap-style:square'> 2699 <v:imagedata src="SequentialTutorial_files/image103.png" o:title="" croptop="7993f" 2562 <p class=MsoListParagraphCxSpMiddle><span style='mso-spacerun:yes'> </span><span 2563 style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2564 id="Picture_x0020_29" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:252.75pt; 2565 height:84pt;visibility:visible;mso-wrap-style:square'> 2566 <v:imagedata src="SequentialTutorial_files/image101.png" o:title="" croptop="7993f" 2700 2567 cropbottom="14017f" cropleft="4425f" cropright="4157f"/> 2701 </v:shape><![endif]--><![if !vml]><img border=0 width=255 height=862702 src="SequentialTutorial_files/image10 4.png" v:shapes="Picture_x0020_29"><![endif]></span></p>2703 2704 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2705 2706 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 2 level1 lfo8'><![if !supportLists]><span2707 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2708 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 2568 </v:shape><![endif]--><![if !vml]><img width=337 height=112 2569 src="SequentialTutorial_files/image102.png" v:shapes="Picture_x0020_29"><![endif]></span></p> 2570 2571 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2572 2573 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2574 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2575 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 2709 2576 </span></span></span><![endif]>Start the sequential refinement again with the 2710 2577 Calculate/Sequential refine menu item. Three new columns appear at the end of 2711 the table, <span class=GramE>for <span style='font-family:Courier'>: </span></span><span2712 style='font-family:Courier'> :constr0</span> (generated by the constraint) and2578 the table, <span class=GramE>for <span style='font-family:Courier'>::</span></span><span 2579 style='font-family:Courier'>constr0</span> (generated by the constraint) and 2713 2580 the initial variables, <span style='font-family:Courier'>0:*:Scale</span> and <span 2714 2581 style='font-family:Courier'>1:*:Scale</span>. Changes to the <span … … 2724 2591 coordinates for each phase and these will be refined for each histogram, but 2725 2592 are not saved individually, except in the summary table.<span 2726 style= "mso-spacerun:yes"> </span>If we restart the refinement, the2727 coordinates from the last histogram will be used to fit the first. The Reverse 2728 order checkbox on the Controls causes the sequential refinement to start with 2729 thelast histogram, which would avoid this problem. </p>2593 style='mso-spacerun:yes'> </span>If we restart the refinement, the coordinates 2594 from the last histogram will be used to fit the first. The Reverse order 2595 checkbox on the Controls causes the sequential refinement to start with the 2596 last histogram, which would avoid this problem. </p> 2730 2597 2731 2598 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> … … 2735 2602 refinement controls dialog opens, select X to refine coordinates (only O has 2736 2603 coordinates not fixed by symmetry) and U to refine the atomic displacement (<span 2737 class=SpellE>Uiso</span>) values. <span2738 style="mso-spacerun:yes"> </span>PressOK. </p>2604 class=SpellE>Uiso</span>) values.<span style='mso-spacerun:yes'> </span>Press 2605 OK. </p> 2739 2606 2740 2607 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2741 2608 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_31" o:spid="_x0000_i1026" 2742 type="#_x0000_t75" style='width:167pt;height:156pt;visibility:visible; 2609 type="#_x0000_t75" style='width:167.25pt;height:156pt;visibility:visible; 2610 mso-wrap-style:square'> 2611 <v:imagedata src="SequentialTutorial_files/image103.png" o:title=""/> 2612 </v:shape><![endif]--><![if !vml]><img width=223 height=208 2613 src="SequentialTutorial_files/image104.png" v:shapes="Picture_x0020_31"><![endif]></span></p> 2614 2615 <p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p> 2616 2617 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2618 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025" 2619 type="#_x0000_t75" style='width:353.25pt;height:152.25pt;visibility:visible; 2743 2620 mso-wrap-style:square'> 2744 2621 <v:imagedata src="SequentialTutorial_files/image105.png" o:title=""/> 2745 </v:shape><![endif]--><![if !vml]><img border=0 width=169 height=158 2746 src="SequentialTutorial_files/image106.png" v:shapes="Picture_x0020_31"><![endif]></span></p> 2747 2748 <p class=MsoListParagraphCxSpMiddle>Note the change in the atom table.</p> 2749 2750 <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; 2751 mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1025" 2752 type="#_x0000_t75" style='width:353pt;height:152pt;visibility:visible; 2753 mso-wrap-style:square'> 2754 <v:imagedata src="SequentialTutorial_files/image107.png" o:title=""/> 2755 </v:shape><![endif]--><![if !vml]><img border=0 width=355 height=154 2756 src="SequentialTutorial_files/image108.png" v:shapes="Picture_x0020_32"><![endif]></span></p> 2622 </v:shape><![endif]--><![if !vml]><img width=471 height=203 2623 src="SequentialTutorial_files/image106.png" v:shapes="Picture_x0020_32"><![endif]></span></p> 2757 2624 2758 2625 <p class=MsoListParagraphCxSpMiddle>Note that since these parameters are shared … … 2762 2629 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 2763 2630 2764 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l 2 level1 lfo8'><![if !supportLists]><span2765 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2766 style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'> 2631 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo16'><![if !supportLists]><span 2632 style='mso-fareast-font-family:Cambria;mso-bidi-font-family:Cambria'><span 2633 style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'> 2767 2634 </span></span></span><![endif]>Start the sequential refinement again with the 2768 2635 Calculate/Sequential refine menu item. The fits are significantly improved at -
trunk/help/SequentialTutorial_files/filelist.xml
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