Changeset 600
- Timestamp:
- May 7, 2012 4:35:20 PM (11 years ago)
- Location:
- trunk
- Files:
-
- 7 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASII.py
r599 r600 482 482 def _init_ctrls(self, parent): 483 483 wx.Frame.__init__(self, name='GSASII', parent=parent, 484 size=wx.Size( 300, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree')484 size=wx.Size(400, 250),style=wx.DEFAULT_FRAME_STYLE, title='GSAS-II data tree') 485 485 clientSize = wx.ClientDisplayRect() 486 486 Size = self.GetSize() -
trunk/GSASIIgrid.py
r599 r600 33 33 htmlFrame = None 34 34 if sys.platform.lower().startswith('win'): 35 helpMode = 'browser' # need a global control to set this36 #helpMode = 'internal' # need a global control to set this35 # helpMode = 'browser' # need a global control to set this 36 helpMode = 'internal' # need a global control to set this 37 37 else: 38 38 helpMode = 'browser' # need a global control to set this … … 179 179 back = wx.Button(self, -1, "Back") 180 180 back.Bind(wx.EVT_BUTTON, self.OnBack) 181 self.htmlwin = G2HtmlWindow(self, id, size=( 602,450))181 self.htmlwin = G2HtmlWindow(self, id, size=(750,450)) 182 182 sizer.Add(self.htmlwin, 1,wx.EXPAND) 183 183 sizer.Add(back, 0, wx.ALIGN_LEFT, 0) -
trunk/help/Neutron CW Powder Data.htm
r598 r600 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision> 7</o:Revision>26 <o:TotalTime>6 23</o:TotalTime>25 <o:Revision>10</o:Revision> 26 <o:TotalTime>635</o:TotalTime> 27 27 <o:Created>2012-05-06T20:38:00Z</o:Created> 28 <o:LastSaved>2012-05-07T 19:30:00Z</o:LastSaved>28 <o:LastSaved>2012-05-07T21:35:00Z</o:LastSaved> 29 29 <o:Pages>8</o:Pages> 30 <o:Words>16 95</o:Words>31 <o:Characters>96 65</o:Characters>30 <o:Words>1686</o:Words> 31 <o:Characters>9616</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 33 <o:Lines>80</o:Lines> 34 34 <o:Paragraphs>22</o:Paragraphs> 35 <o:CharactersWithSpaces>11 338</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>11280</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 758 758 mso-ansi-font-size:10.0pt; 759 759 mso-bidi-font-size:10.0pt; 760 font-family:"Calibri","sans-serif"; 760 761 mso-ascii-font-family:Calibri; 761 762 mso-ascii-theme-font:minor-latin; 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882 780 mso-list-type:hybrid; 883 781 mso-list-template-ids:1461622372 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 884 @list l 10:level1782 @list l0:level1 885 783 {mso-level-tab-stop:none; 886 784 mso-level-number-position:left; 887 785 text-indent:-.25in;} 888 @list l 10:level2786 @list l0:level2 889 787 {mso-level-number-format:alpha-lower; 890 788 mso-level-tab-stop:none; 891 789 mso-level-number-position:left; 892 790 text-indent:-.25in;} 893 @list l 10:level3791 @list l0:level3 894 792 {mso-level-number-format:roman-lower; 895 793 mso-level-tab-stop:none; 896 794 mso-level-number-position:right; 897 795 text-indent:-9.0pt;} 898 @list l 10:level4796 @list l0:level4 899 797 {mso-level-tab-stop:none; 900 798 mso-level-number-position:left; 901 799 text-indent:-.25in;} 902 @list l 10:level5800 @list l0:level5 903 801 {mso-level-number-format:alpha-lower; 904 802 mso-level-tab-stop:none; 905 803 mso-level-number-position:left; 906 804 text-indent:-.25in;} 907 @list l 10:level6805 @list l0:level6 908 806 {mso-level-number-format:roman-lower; 909 807 mso-level-tab-stop:none; 910 808 mso-level-number-position:right; 911 809 text-indent:-9.0pt;} 912 @list l 10:level7810 @list l0:level7 913 811 {mso-level-tab-stop:none; 914 812 mso-level-number-position:left; 915 813 text-indent:-.25in;} 916 @list l 10:level8814 @list l0:level8 917 815 {mso-level-number-format:alpha-lower; 918 816 mso-level-tab-stop:none; 919 817 mso-level-number-position:left; 920 818 text-indent:-.25in;} 921 @list l 10:level9819 @list l0:level9 922 820 {mso-level-number-format:roman-lower; 923 821 mso-level-tab-stop:none; 924 822 mso-level-number-position:right; 925 823 text-indent:-9.0pt;} 926 @list l1 1824 @list l1 927 825 {mso-list-id:608973138; 928 826 mso-list-type:hybrid; 929 827 mso-list-template-ids:-1449999034 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 930 @list l1 1:level1828 @list l1:level1 931 829 {mso-level-tab-stop:none; 932 830 mso-level-number-position:left; 933 831 text-indent:-.25in;} 934 @list l1 1:level2832 @list l1:level2 935 833 {mso-level-number-format:alpha-lower; 936 834 mso-level-tab-stop:none; 937 835 mso-level-number-position:left; 938 836 text-indent:-.25in;} 939 @list l1 1:level3837 @list l1:level3 940 838 {mso-level-number-format:roman-lower; 941 839 mso-level-tab-stop:none; 942 840 mso-level-number-position:right; 943 841 text-indent:-9.0pt;} 944 @list l1 1:level4842 @list l1:level4 945 843 {mso-level-tab-stop:none; 946 844 mso-level-number-position:left; 947 845 text-indent:-.25in;} 948 @list l1 1:level5846 @list l1:level5 949 847 {mso-level-number-format:alpha-lower; 950 848 mso-level-tab-stop:none; 951 849 mso-level-number-position:left; 952 850 text-indent:-.25in;} 953 @list l1 1:level6851 @list l1:level6 954 852 {mso-level-number-format:roman-lower; 955 853 mso-level-tab-stop:none; 956 854 mso-level-number-position:right; 957 855 text-indent:-9.0pt;} 958 @list l1 1:level7856 @list l1:level7 959 857 {mso-level-tab-stop:none; 960 858 mso-level-number-position:left; 961 859 text-indent:-.25in;} 962 @list l1 1:level8860 @list l1:level8 963 861 {mso-level-number-format:alpha-lower; 964 862 mso-level-tab-stop:none; 965 863 mso-level-number-position:left; 966 864 text-indent:-.25in;} 967 @list l1 1:level9865 @list l1:level9 968 866 {mso-level-number-format:roman-lower; 969 867 mso-level-tab-stop:none; 970 868 mso-level-number-position:right; 971 869 text-indent:-9.0pt;} 972 @list l 12870 @list l2 973 871 {mso-list-id:1471098845; 974 872 mso-list-type:hybrid; 975 873 mso-list-template-ids:-55685572 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 976 @list l 12:level1874 @list l2:level1 977 875 {mso-level-tab-stop:none; 978 876 mso-level-number-position:left; 979 877 text-indent:-.25in;} 980 @list l 12:level2878 @list l2:level2 981 879 {mso-level-number-format:alpha-lower; 982 880 mso-level-tab-stop:none; 983 881 mso-level-number-position:left; 984 882 text-indent:-.25in;} 985 @list l 12:level3883 @list l2:level3 986 884 {mso-level-number-format:roman-lower; 987 885 mso-level-tab-stop:none; 988 886 mso-level-number-position:right; 989 887 text-indent:-9.0pt;} 990 @list l 12:level4888 @list l2:level4 991 889 {mso-level-tab-stop:none; 992 890 mso-level-number-position:left; 993 891 text-indent:-.25in;} 994 @list l 12:level5892 @list l2:level5 995 893 {mso-level-number-format:alpha-lower; 996 894 mso-level-tab-stop:none; 997 895 mso-level-number-position:left; 998 896 text-indent:-.25in;} 999 @list l 12:level6897 @list l2:level6 1000 898 {mso-level-number-format:roman-lower; 1001 899 mso-level-tab-stop:none; 1002 900 mso-level-number-position:right; 1003 901 text-indent:-9.0pt;} 1004 @list l 12:level7902 @list l2:level7 1005 903 {mso-level-tab-stop:none; 1006 904 mso-level-number-position:left; 1007 905 text-indent:-.25in;} 1008 @list l 12:level8906 @list l2:level8 1009 907 {mso-level-number-format:alpha-lower; 1010 908 mso-level-tab-stop:none; 1011 909 mso-level-number-position:left; 1012 910 text-indent:-.25in;} 1013 @list l 12:level9911 @list l2:level9 1014 912 {mso-level-number-format:roman-lower; 1015 913 mso-level-tab-stop:none; … … 1084 982 1085 983 <p class=MsoNormal>In this training exercise you will refine the structure of 1086 yttrium iron/<span class=SpellE>aluminium</span> garnet using constant 1087 wavelength neutron data. The structure is cubic with four different atomic sites 1088 two of which are occupied by both iron and aluminum. The data was taken on the 1089 D1a powder diffractometer at the ILL, Grenoble, France using 1.909Å wavelength 1090 neutrons.</p> 1091 1092 <p class=MsoNormal><o:p> </o:p></p> 984 yttrium iron/aluminum garnet using constant wavelength neutron data. The 985 structure is cubic with four different atomic sites two of which are occupied 986 by both iron and aluminum. The data was taken on the D1a powder diffractometer 987 at the ILL, Grenoble, France using 1.909Å wavelength neutrons.</p> 1093 988 1094 989 <p class=MsoNormal>If you have not done so already, <a … … 1097 992 <h2>Step 1: read in the data file</h2> 1098 993 1099 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 1level1 lfo2'><![if !supportLists]><span994 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span 1100 995 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1101 996 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use … … 1118 1013 normal'>All files (*.*)</b> to find the desired file.</span></p> 1119 1014 1120 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 1level1 lfo2'><![if !supportLists]><span1015 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span 1121 1016 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1122 1017 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 1139 1034 minor-latin'>Yes</span></b></span> button to proceed.</p> 1140 1035 1141 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 1level1 lfo2'><![if !supportLists]><span1036 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span 1142 1037 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1143 1038 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Select … … 1149 1044 minor-latin;mso-bidi-theme-font:minor-latin'>Open</span></b>.</p> 1150 1045 1151 <p class=MsoNormal><o:p> </o:p></p>1152 1153 1046 <p class=MsoNormal>At this point the <b style='mso-bidi-font-weight:normal'><span 1154 1047 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; … … 1156 1049 tree</span></b> window will have several entries and the plot window will show 1157 1050 the powder pattern</p> 1158 1159 <p class=MsoNormal><o:p> </o:p></p>1160 1051 1161 1052 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1185 1076 src="Neutron%20CW%20Powder%20Data_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p> 1186 1077 1187 <p class=MsoNormal><o:p> </o:p></p>1188 1189 1078 <h2>Step 2: Create the phase</h2> 1190 1079 1191 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 10 level1 lfo4'><![if !supportLists]><span1080 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span 1192 1081 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1193 1082 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use … … 1200 1089 minor-latin'>garnet</span></b>.</p> 1201 1090 1202 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 10 level1 lfo4'><![if !supportLists]><span1091 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span 1203 1092 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1204 1093 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>At … … 1227 1116 src="Neutron%20CW%20Powder%20Data_files/image002.png" v:shapes="Picture_x0020_2"><![endif]></span></p> 1228 1117 1229 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1230 1231 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo4'><![if !supportLists]><span 1118 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span 1232 1119 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1233 1120 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>The … … 1245 1132 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Enter</span></b>, 1246 1133 the space group information window will appear</p> 1247 1248 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1249 1134 1250 1135 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1255 1140 src="Neutron%20CW%20Powder%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> 1256 1141 1257 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1258 1259 1142 <p class=MsoListParagraphCxSpMiddle>Press <b style='mso-bidi-font-weight:normal'><span 1260 1143 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; … … 1262 1145 to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family: 1263 1146 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1264 minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display will1265 change (principally changes in lattice parameter display).</p>1266 1267 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 10 level1 lfo4'><![if !supportLists]><span1147 minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display 1148 will change (principally changes in lattice parameter display).</p> 1149 1150 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span 1268 1151 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 1269 1152 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Enter … … 1276 1159 The display will change again to show the cell volume.</p> 1277 1160 1278 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 10 level1 lfo4'><![if !supportLists]><span1161 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span 1279 1162 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 1280 1163 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Click … … 1304 1187 PWDR <span class=SpellE>garnet.raw</span>: BANK 1</span></b> check box; the 1305 1188 window will change again</p> 1306 1307 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1308 1189 1309 1190 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1314 1195 src="Neutron%20CW%20Powder%20Data_files/image004.png" v:shapes="Picture_x0020_5"><![endif]></span></p> 1315 1196 1316 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1317 1318 1197 <p class=MsoListParagraphCxSpLast>Ive pulled down the bottom of the window to 1319 1198 show the whole thing. This window is the home of parameters that are both phase … … 1329 1208 tab; this is where you will insert the atoms for the garnet structure. The 6 1330 1209 sets of atom coordinates are:</p> 1331 1332 <p class=MsoNormal><o:p> </o:p></p>1333 1210 1334 1211 <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 … … 1339 1216 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1340 1217 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1341 mso-add-space:auto;text-align:center'>TYPE< o:p></o:p></p>1218 mso-add-space:auto;text-align:center'>TYPE</p> 1342 1219 </td> 1343 1220 <td width=120 valign=top style='width:1.25in;border:solid windowtext 1.0pt; … … 1345 1222 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1346 1223 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1347 mso-add-space:auto;text-align:center'>X< o:p></o:p></p>1224 mso-add-space:auto;text-align:center'>X</p> 1348 1225 </td> 1349 1226 <td width=126 valign=top style='width:94.5pt;border:solid windowtext 1.0pt; … … 1351 1228 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1352 1229 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1353 mso-add-space:auto;text-align:center'>Y< o:p></o:p></p>1230 mso-add-space:auto;text-align:center'>Y</p> 1354 1231 </td> 1355 1232 <td width=114 valign=top style='width:85.5pt;border:solid windowtext 1.0pt; … … 1357 1234 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1358 1235 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1359 mso-add-space:auto;text-align:center'>Z< o:p></o:p></p>1236 mso-add-space:auto;text-align:center'>Z</p> 1360 1237 </td> 1361 1238 </tr> … … 1365 1242 padding:0in 5.4pt 0in 5.4pt'> 1366 1243 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1367 mso-add-space:auto;text-align:center'>Y< o:p></o:p></p>1244 mso-add-space:auto;text-align:center'>Y</p> 1368 1245 </td> 1369 1246 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1372 1249 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1373 1250 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1374 mso-add-space:auto;text-align:center'>0.12500< o:p></o:p></p>1251 mso-add-space:auto;text-align:center'>0.12500</p> 1375 1252 </td> 1376 1253 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1379 1256 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1380 1257 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1381 mso-add-space:auto;text-align:center'>0. 00000< o:p></o:p></p>1258 mso-add-space:auto;text-align:center'>0. 00000</p> 1382 1259 </td> 1383 1260 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1386 1263 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1387 1264 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1388 mso-add-space:auto;text-align:center'>0. 25000< o:p></o:p></p>1265 mso-add-space:auto;text-align:center'>0. 25000</p> 1389 1266 </td> 1390 1267 </tr> … … 1394 1271 padding:0in 5.4pt 0in 5.4pt'> 1395 1272 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1396 mso-add-space:auto;text-align:center'>FE< o:p></o:p></p>1273 mso-add-space:auto;text-align:center'>FE</p> 1397 1274 </td> 1398 1275 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1401 1278 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1402 1279 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1403 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1280 mso-add-space:auto;text-align:center'>0.00000</p> 1404 1281 </td> 1405 1282 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1408 1285 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1409 1286 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1410 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1287 mso-add-space:auto;text-align:center'>0.00000</p> 1411 1288 </td> 1412 1289 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1415 1292 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1416 1293 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1417 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1294 mso-add-space:auto;text-align:center'>0.00000</p> 1418 1295 </td> 1419 1296 </tr> … … 1423 1300 padding:0in 5.4pt 0in 5.4pt'> 1424 1301 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1425 mso-add-space:auto;text-align:center'>AL< o:p></o:p></p>1302 mso-add-space:auto;text-align:center'>AL</p> 1426 1303 </td> 1427 1304 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1430 1307 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1431 1308 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1432 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1309 mso-add-space:auto;text-align:center'>0.00000</p> 1433 1310 </td> 1434 1311 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1437 1314 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1438 1315 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1439 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1316 mso-add-space:auto;text-align:center'>0.00000</p> 1440 1317 </td> 1441 1318 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1444 1321 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1445 1322 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1446 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1323 mso-add-space:auto;text-align:center'>0.00000</p> 1447 1324 </td> 1448 1325 </tr> … … 1452 1329 padding:0in 5.4pt 0in 5.4pt'> 1453 1330 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1454 mso-add-space:auto;text-align:center'>AL< o:p></o:p></p>1331 mso-add-space:auto;text-align:center'>AL</p> 1455 1332 </td> 1456 1333 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1459 1336 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1460 1337 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1461 mso-add-space:auto;text-align:center'>0.37500< o:p></o:p></p>1338 mso-add-space:auto;text-align:center'>0.37500</p> 1462 1339 </td> 1463 1340 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1466 1343 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1467 1344 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1468 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1345 mso-add-space:auto;text-align:center'>0.00000</p> 1469 1346 </td> 1470 1347 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1473 1350 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1474 1351 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1475 mso-add-space:auto;text-align:center'>0.25000< o:p></o:p></p>1352 mso-add-space:auto;text-align:center'>0.25000</p> 1476 1353 </td> 1477 1354 </tr> … … 1481 1358 padding:0in 5.4pt 0in 5.4pt'> 1482 1359 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1483 mso-add-space:auto;text-align:center'>FE< o:p></o:p></p>1360 mso-add-space:auto;text-align:center'>FE</p> 1484 1361 </td> 1485 1362 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1488 1365 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1489 1366 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1490 mso-add-space:auto;text-align:center'>0.37500< o:p></o:p></p>1367 mso-add-space:auto;text-align:center'>0.37500</p> 1491 1368 </td> 1492 1369 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1495 1372 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1496 1373 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1497 mso-add-space:auto;text-align:center'>0.00000< o:p></o:p></p>1374 mso-add-space:auto;text-align:center'>0.00000</p> 1498 1375 </td> 1499 1376 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1502 1379 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1503 1380 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1504 mso-add-space:auto;text-align:center'>0.25000< o:p></o:p></p>1381 mso-add-space:auto;text-align:center'>0.25000</p> 1505 1382 </td> 1506 1383 </tr> … … 1510 1387 padding:0in 5.4pt 0in 5.4pt'> 1511 1388 <p class=MsoListParagraphCxSpFirst align=center style='margin-left:0in; 1512 mso-add-space:auto;text-align:center'>O< o:p></o:p></p>1389 mso-add-space:auto;text-align:center'>O</p> 1513 1390 </td> 1514 1391 <td width=120 valign=top style='width:1.25in;border-top:none;border-left: … … 1517 1394 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1518 1395 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1519 mso-add-space:auto;text-align:center'>-0.03000< o:p></o:p></p>1396 mso-add-space:auto;text-align:center'>-0.03000</p> 1520 1397 </td> 1521 1398 <td width=126 valign=top style='width:94.5pt;border-top:none;border-left: … … 1524 1401 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1525 1402 <p class=MsoListParagraphCxSpMiddle align=center style='margin-left:0in; 1526 mso-add-space:auto;text-align:center'>0.05000< o:p></o:p></p>1403 mso-add-space:auto;text-align:center'>0.05000</p> 1527 1404 </td> 1528 1405 <td width=114 valign=top style='width:85.5pt;border-top:none;border-left: … … 1531 1408 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 1532 1409 <p class=MsoListParagraphCxSpLast align=center style='margin-left:0in; 1533 mso-add-space:auto;text-align:center'>0.15000< o:p></o:p></p>1410 mso-add-space:auto;text-align:center'>0.15000</p> 1534 1411 </td> 1535 1412 </tr> 1536 1413 </table> 1537 1414 1538 <p class=MsoNormal><o:p> </o:p></p>1539 1540 1415 <p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span 1541 1416 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1542 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append 1543 atom</span></b>in the menu on the <b style='mso-bidi-font-weight:normal'><span1417 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append atom</span></b> 1418 in the menu on the <b style='mso-bidi-font-weight:normal'><span 1544 1419 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1545 1420 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> 1546 1421 tab 6 times to create the default set of atom places in the table; the table 1547 1422 will look like</p> 1548 1549 <p class=MsoNormal><o:p> </o:p></p>1550 1423 1551 1424 <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1556 1429 src="Neutron%20CW%20Powder%20Data_files/image005.png" v:shapes="Picture_x0020_6"><![endif]></span></p> 1557 1430 1558 <p class=MsoNormal><o:p> </o:p></p>1559 1560 1431 <p class=MsoNormal>Then for each atom to be inserted, double click on the <b 1561 1432 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 1565 1436 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Type</span></b> 1566 1437 column; a Periodic Table will appear</p> 1567 1568 <p class=MsoNormal><o:p> </o:p></p>1569 1438 1570 1439 <p class=MsoNormal style='text-indent:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1575 1444 src="Neutron%20CW%20Powder%20Data_files/image006.png" v:shapes="Picture_x0020_7"><![endif]></span></p> 1576 1445 1577 <p class=MsoNormal><o:p> </o:p></p> 1578 1579 <p class=MsoNormal>Each element has a small pull down selection for the possible 1580 valences (usually choose the zero one). Select Y, the Table will vanish and 1581 the Name and Type for that atom will change. Then enter the values for x, y and 1582 z; you can use Tab to move to the next one. Do this for each atom in the Atom 1583 table. You can leave both <span class=SpellE>frac</span> and <span 1446 <p class=MsoNormal>Each element has a small pull down selection for the 1447 possible valences (usually choose the zero one). Select Y, the Table will 1448 vanish and the Name and Type for that atom will change. Then enter the values 1449 for x, y and z; you can use Tab to move to the next one. Do this for each atom 1450 in the Atom table. You can leave both <span class=SpellE>frac</span> and <span 1584 1451 class=SpellE>Uiso</span> at the default values. Your result should look like</p> 1585 1586 <p class=MsoNormal><o:p> </o:p></p>1587 1452 1588 1453 <p class=MsoNormal><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_s1026" 1589 1454 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0; 1590 1455 width:525.05pt;height:225.05pt;z-index:251658240;visibility:visible; 1591 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; 1592 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; 1593 mso-position-horizontal:left;mso-position-horizontal-relative:text; 1594 mso-position-vertical:top;mso-position-vertical-relative:text'> 1456 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0; 1457 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1458 mso-wrap-distance-bottom:0;mso-position-horizontal:left; 1459 mso-position-horizontal-relative:text;mso-position-vertical:top; 1460 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; 1461 mso-width-relative:page;mso-height-relative:page'> 1595 1462 <v:imagedata src="Neutron%20CW%20Powder%20Data_files/image007.png" o:title=""/> 1596 1463 <w:wrap type="square"/> 1597 1464 </v:shape><![endif]--><![if !vml]><img width=700 height=300 1598 1465 src="Neutron%20CW%20Powder%20Data_files/image007.png" align=left hspace=12 1599 v:shapes="Picture_x0020_9"><![endif]><br clear=all style='mso-special-character: 1600 line-break'> 1601 </p> 1602 1603 <p class=MsoNormal>You can now do your first Rietveld refinement on this 1604 problem. To do this, do Calculate/Refine in the GSAS-II data tree menu; a file 1605 dialog will ask you for a name for this project; you can change the directory 1606 if you wish. We assume the name YAG; the current project will be saved as <span 1607 class=SpellE>YAG.gpx</span> and the first backup file (YAG.bak0.gpx) will also 1608 be created and then the Rietveld refinement will be performed. By default, only 1609 the histogram scale factor (found under Sample Parameters for PWDR <span 1610 class=SpellE>garnet.raw</span>: BANK1 in the GSAS-II data tree) and 3 1611 background coefficients are refined. The resulting powder pattern</p> 1612 1613 <p class=MsoNormal><o:p> </o:p></p> 1466 v:shapes="Picture_x0020_9"><![endif]><br clear=all> 1467 You can now do your first Rietveld refinement on this problem. To do this, do 1468 Calculate/Refine in the GSAS-II data tree menu; a file dialog will ask you for 1469 a name for this project; you can change the directory if you wish. We assume 1470 the name YAG; the current project will be saved as <span class=SpellE>YAG.gpx</span> 1471 and the first backup file (YAG.bak0.gpx) will also be created and then the 1472 Rietveld refinement will be performed. By default, only the histogram scale 1473 factor (found under Sample Parameters for PWDR <span class=SpellE>garnet.raw</span>: 1474 BANK1 in the GSAS-II data tree) and 3 background coefficients are refined. The 1475 resulting powder pattern</p> 1614 1476 1615 1477 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1620 1482 src="Neutron%20CW%20Powder%20Data_files/image008.png" v:shapes="Picture_x0020_10"><![endif]></span></p> 1621 1483 1622 <p class=MsoNormal><o:p> </o:p></p>1623 1624 1484 <p class=MsoNormal><span class=GramE>shows</span> a pretty poor fit (<span 1625 1485 class=SpellE>Rwp</span> ~33%) and details can be found on the console window. 1626 What appears to be in error includes some structural features (Id first suspect1627 s ite fractions for the Fe/Al sites) and something about the peak positions1628 (lattice parameter & zero point). We can introduce all these parameters 1629 now.</p>1630 1631 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l 12 level1 lfo15'><![if !supportLists]><span1486 What appears to be in error includes some structural features (Id first 1487 suspect site fractions for the Fe/Al sites) and something about the peak 1488 positions (lattice parameter & zero point). We can introduce all these 1489 parameters now.</p> 1490 1491 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1632 1492 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 1633 1493 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go … … 1642 1502 minor-latin'>Zero.</span></b></p> 1643 1503 1644 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 12 level1 lfo15'><![if !supportLists]><span1504 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1645 1505 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1646 1506 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go … … 1655 1515 tab.</p> 1656 1516 1657 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l 12 level1 lfo15'><![if !supportLists]><span1517 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1658 1518 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 1659 1519 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next … … 1674 1534 minor-latin'>Edit/Add equivalence</span></b> from the menu. You will see the 1675 1535 following new window</p> 1676 1677 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1678 1536 1679 1537 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1684 1542 src="Neutron%20CW%20Powder%20Data_files/image009.png" v:shapes="Picture_x0020_11"><![endif]></span></p> 1685 1543 1686 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1687 1688 1544 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b 1689 1545 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 1693 1549 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; 1694 1550 a new window will appear</p> 1695 1696 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1697 1551 1698 1552 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1703 1557 src="Neutron%20CW%20Powder%20Data_files/image010.png" v:shapes="Picture_x0020_12"><![endif]></span></p> 1704 1558 1705 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1706 1707 1559 <p class=MsoListParagraphCxSpMiddle><span class=GramE>select</span> <b 1708 1560 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 1716 1568 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1717 1569 minor-latin'>Constraints</span></b> window.</p> 1718 1719 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1720 1570 1721 1571 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1726 1576 src="Neutron%20CW%20Powder%20Data_files/image011.png" v:shapes="Picture_x0020_13"><![endif]></span></p> 1727 1577 1728 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1729 1730 1578 <p class=MsoListParagraphCxSpMiddle>Now do the same for the atoms <b 1731 1579 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 1737 1585 class=SpellE>Uiso</span>.</p> 1738 1586 1739 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1740 1741 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span 1587 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1742 1588 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 1743 1589 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Next … … 1767 1613 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1768 1614 minor-latin'>Constraints</span></b> window should look like</p> 1769 1770 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1771 1615 1772 1616 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1777 1621 src="Neutron%20CW%20Powder%20Data_files/image012.png" v:shapes="Picture_x0020_14"><![endif]></span></p> 1778 1622 1779 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1780 1781 <p class=MsoListParagraphCxSpMiddle>This process set the equivalences/constraints 1782 for the two Fe/Al sites in the garnet so that refinement of <span class=SpellE>frac</span> 1783 and <span class=SpellE>Uiso</span> will succeed. GSAS-II constraints will 1784 correct the site fractions and <span class=SpellE>Uiso</span> values so that 1785 they conform to the constraints as written. You need not be concerned about 1786 their starting values beforehand. Also note the way each parameter was named; 1787 the general form is <b style='mso-bidi-font-weight:normal'><span 1788 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1789 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span 1623 <p class=MsoListParagraphCxSpMiddle>This process set the 1624 equivalences/constraints for the two Fe/Al sites in the garnet so that 1625 refinement of <span class=SpellE>frac</span> and <span class=SpellE>Uiso</span> 1626 will succeed. GSAS-II constraints will correct the site fractions and <span 1627 class=SpellE>Uiso</span> values so that they conform to the constraints as 1628 written. You need not be concerned about their starting values beforehand. Also 1629 note the way each parameter was named; the general form is <b style='mso-bidi-font-weight: 1630 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1631 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>p<span 1790 1632 class=GramE>:h:name:num</span></span></b> where <b style='mso-bidi-font-weight: 1791 1633 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: … … 1802 1644 is an optional number (e.g. an atom number).</p> 1803 1645 1804 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> 1805 1806 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo15'><![if !supportLists]><span 1646 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo6'><![if !supportLists]><span 1807 1647 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 1808 1648 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Go … … 1837 1677 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1838 1678 minor-latin'>Atoms</span></b> menu; a new window will appear</p> 1839 1840 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1841 1679 1842 1680 <p class=MsoListParagraphCxSpMiddle><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1848 1686 style='mso-spacerun:yes'> </span></p> 1849 1687 1850 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1851 1852 1688 <p class=MsoListParagraphCxSpMiddle>For now select <b style='mso-bidi-font-weight: 1853 1689 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: … … 1862 1698 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F</span></b> 1863 1699 in the refine column each of these atoms.</p> 1864 1865 <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p>1866 1700 1867 1701 <p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1873 1707 style='mso-spacerun:yes'> </span></p> 1874 1708 1875 <p class=MsoNormal><o:p> </o:p></p>1876 1877 1709 <p class=MsoNormal>You are now ready for your second Rietveld refinement; 1878 1710 select Calculate/Refine from the GSAS-II data tree window. There is now a much 1879 1711 better fit with <span class=SpellE>Rwp</span> ~12% and a powder pattern that 1880 1712 looks like</p> 1881 1882 <p class=MsoNormal><o:p> </o:p></p>1883 1713 1884 1714 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1889 1719 src="Neutron%20CW%20Powder%20Data_files/image015.png" v:shapes="Picture_x0020_17"><![endif]></span></p> 1890 1720 1891 <p class=MsoNormal><o:p> </o:p></p>1892 1893 1721 <p class=MsoNormal>There appears to be some differences in peak intensities and 1894 1722 an interesting offset at the low end of the pattern. Let us add the remaining … … 1900 1728 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1901 1729 minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> tab.</p> 1902 1903 <p class=MsoNormal><o:p> </o:p></p>1904 1730 1905 1731 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1910 1736 src="Neutron%20CW%20Powder%20Data_files/image016.png" v:shapes="Picture_x0020_18"><![endif]></span></p> 1911 1737 1912 <p class=MsoNormal><o:p> </o:p></p>1913 1914 1738 <p class=MsoNormal>Notice that the <span class=SpellE><b style='mso-bidi-font-weight: 1915 1739 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: … … 1926 1750 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b> 1927 1751 for the O atom. Your list should look like</p> 1928 1929 <p class=MsoNormal><o:p> </o:p></p>1930 1752 1931 1753 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1936 1758 src="Neutron%20CW%20Powder%20Data_files/image017.png" v:shapes="Picture_x0020_19"><![endif]></span></p> 1937 1759 1938 <p class=MsoNormal><o:p> </o:p></p>1939 1940 1760 <p class=MsoNormal><span class=GramE>when</span> done. Now you can do your 1941 1761 third Rietveld refinement; select Calculate/Refine. The resulting fit is</p> 1942 1943 <p class=MsoNormal><o:p> </o:p></p>1944 1762 1945 1763 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1950 1768 src="Neutron%20CW%20Powder%20Data_files/image018.png" v:shapes="Picture_x0020_20"><![endif]></span></p> 1951 1769 1952 <p class=MsoNormal><o:p> </o:p></p> 1953 1954 <p class=MsoNormal><span class=GramE>with</span> a final <span class=SpellE>Rwp</span> 1770 <p class=MsoNormal><span class=GramE>with</span> <span class=SpellE>Rwp</span> 1955 1771 ~8%. There is still an apparent peak offset at the ends of the pattern and 1956 1772 perhaps some misfit of the peak widths.</p> … … 1960 1776 Parameters window. Go there and select their Refine? <span class=GramE>flags</span>. 1961 1777 Next go to Sample Parameters.</p> 1962 1963 <p class=MsoNormal><o:p> </o:p></p>1964 1778 1965 1779 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1970 1784 src="Neutron%20CW%20Powder%20Data_files/image019.png" v:shapes="Picture_x0020_21"><![endif]></span></p> 1971 1785 1972 <p class=MsoNormal><o:p> </o:p></p>1973 1974 1786 <p class=MsoNormal>Notice that the Histogram scale factor is already being 1975 1787 refined. Now you will want to refine both Sample X displacement and Sample Y … … 1977 1789 if the Goniometer radius is correct; enter 700 for that value. Now you can do 1978 1790 another Rietveld refinement; the fit</p> 1979 1980 <p class=MsoNormal><o:p> </o:p></p>1981 1791 1982 1792 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1987 1797 src="Neutron%20CW%20Powder%20Data_files/image020.png" v:shapes="Picture_x0020_22"><![endif]></span></p> 1988 1798 1989 <p class=MsoNormal><o:p> </o:p></p>1990 1991 1799 <p class=MsoNormal><span class=GramE>is</span> nearly perfect! <span 1992 1800 class=SpellE>Rwp</span> = 4.78%. You can look at the console output for all the 1993 parameters and their respective <span class=SpellE>esds</span>. Ive passed some 1994 of my results in below for you to compare.</p> 1995 1996 <p class=MsoNormal><o:p> </o:p></p> 1801 parameters and their respective <span class=SpellE>esds</span>. Ive passed 1802 some of my results in below for you to compare.</p> 1997 1803 1998 1804 <p class=MsoNormal><span style='font-family:"Courier New"'>Number of function … … 2003 1809 2004 1810 <p class=MsoNormal><span style='font-family:"Courier New"'>Refinement time 2005 =<span style='mso-spacerun:yes'> </span>2.704s, 2006 style='mso-spacerun:yes'> </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p>1811 =<span style='mso-spacerun:yes'> </span>2.704s,<span 1812 style='mso-spacerun:yes'> </span>0.676s/cycle, for 4 cycles<o:p></o:p></span></p> 2007 1813 2008 1814 <p class=MsoNormal><span class=SpellE><span class=GramE><span style='font-family: … … 2140 1946 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 2141 1947 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 2142 </span>3.1816<span style='mso-spacerun:yes'> 2143 < /span>52.8438<span style='mso-spacerun:yes'></span>116.3967<o:p></o:p></span></p>1948 </span>3.1816<span style='mso-spacerun:yes'> </span>52.8438 1949 <span style='mso-spacerun:yes'> </span>116.3967<o:p></o:p></span></p> 2144 1950 2145 1951 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p> </o:p></span></p> … … 2172 1978 </span>5.438615<o:p></o:p></span></p> 2173 1979 2174 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p> </o:p></span></p>2175 2176 1980 <p class=MsoNormal>A useful display to examine is given by selecting Covariance 2177 1981 in the GSAS-II data tree</p> 2178 2179 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p> </o:p></span></p>2180 1982 2181 1983 <p class=MsoNormal><span style='font-family:"Courier New";mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2186 1988 src="Neutron%20CW%20Powder%20Data_files/image021.png" v:shapes="Picture_x0020_23"><![endif]></span><span 2187 1989 style='font-family:"Courier New"'><o:p></o:p></span></p> 2188 2189 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p> </o:p></span></p>2190 1990 2191 1991 <p class=MsoNormal>This is a graphical rendering of the variance covariance … … 2200 2000 see white bands in this display: that is the signature of some singularities in 2201 2001 your refinement. The offending parameter(s) should not be refined 2202 independently; perhaps a constraint/equivalence is needed.< o:p></o:p></p>2002 independently; perhaps a constraint/equivalence is needed.</p> 2203 2003 2204 2004 </div> -
trunk/help/Starting GSAS.htm
r591 r600 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision> 2</o:Revision>26 <o:TotalTime>2 5</o:TotalTime>25 <o:Revision>3</o:Revision> 26 <o:TotalTime>27</o:TotalTime> 27 27 <o:Created>2012-05-05T14:50:00Z</o:Created> 28 <o:LastSaved>2012-05-0 5T15:36:00Z</o:LastSaved>28 <o:LastSaved>2012-05-07T20:05:00Z</o:LastSaved> 29 29 <o:Pages>1</o:Pages> 30 30 <o:Words>295</o:Words> … … 36 36 </o:DocumentProperties> 37 37 </xml><![endif]--> 38 <link rel=dataStoreItem href="Starting%20GSAS_files/item00 08.xml"39 target="Starting%20GSAS_files/props0 09.xml">38 <link rel=dataStoreItem href="Starting%20GSAS_files/item0010.xml" 39 target="Starting%20GSAS_files/props011.xml"> 40 40 <link rel=themeData href="Starting%20GSAS_files/themedata.thmx"> 41 41 <link rel=colorSchemeMapping href="Starting%20GSAS_files/colorschememapping.xml"> … … 923 923 <o:lock v:ext="edit" aspectratio="t"/> 924 924 </v:shapetype><v:shape id="Picture_x0020_3" o:spid="_x0000_i1026" type="#_x0000_t75" 925 style='width:468pt;height:263.25pt;visibility:visible;mso-wrap-style:square'> 926 <v:imagedata src="Starting%20GSAS_files/image001.png" o:title=""/> 927 </v:shape><![endif]--><![if !vml]><img width=624 height=351 925 style='width:465pt;height:264pt;visibility:visible;mso-wrap-style:square'> 926 <v:imagedata src="Starting%20GSAS_files/image001.png" o:title="" cropbottom="17070f" 927 cropleft="36151f"/> 928 </v:shape><![endif]--><![if !vml]><img width=620 height=352 928 929 src="Starting%20GSAS_files/image002.jpg" v:shapes="Picture_x0020_3"><![endif]></span></p> 929 930 -
trunk/help/Starting GSAS_files/filelist.xml
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