Changeset 624 for trunk/help
- Timestamp:
- May 18, 2012 1:24:05 PM (13 years ago)
- Location:
- trunk/help
- Files:
-
- 6 edited
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Combined refinement.htm (modified) (9 diffs)
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Fit Peaks.htm (modified) (6 diffs)
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Laboratory X.htm (modified) (14 diffs)
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Neutron CW Powder Data.htm (modified) (10 diffs)
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gsasII.html (modified) (42 diffs)
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gsasII_files/props011.xml (modified) (1 diff)
Legend:
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TabularUnified trunk/help/Combined refinement.htm ¶
r611 r624 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision> 8</o:Revision>26 <o:TotalTime>153 0</o:TotalTime>25 <o:Revision>9</o:Revision> 26 <o:TotalTime>1532</o:TotalTime> 27 27 <o:Created>2012-05-10T13:32:00Z</o:Created> 28 <o:LastSaved>2012-05-1 1T15:29:00Z</o:LastSaved>28 <o:LastSaved>2012-05-18T18:09:00Z</o:LastSaved> 29 29 <o:Pages>8</o:Pages> 30 <o:Words>236 1</o:Words>31 <o:Characters>134 62</o:Characters>30 <o:Words>2367</o:Words> 31 <o:Characters>13498</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 33 <o:Lines>112</o:Lines> 34 34 <o:Paragraphs>31</o:Paragraphs> 35 <o:CharactersWithSpaces>15 792</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>15834</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 1232 1232 <p class=MsoNormal>In this training exercise you will refine the structure of 1233 1233 lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray 1234 and neutron data. The problem here is that the two experiments were done at 1235 different temperatures (X-ray at room temperature & neutron at low 1236 t emperature) so the patterns dont correspond to the same lattice parameters.1237 The structure is orthorhombic with five different atomic sites. The exercise 1238 will finish with the generation of the two Fourier maps and you can then see1239 the effects the different neutron scattering lengths and x-ray scattering 1240 factors have on the maps. The neutron data was taken on the D1a powder 1241 diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while 1242 t he x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer1243 with Cu K<spanstyle='font-family:Symbol'>a</span> radiation.</p>1234 and neutron data. The problem here is that the two experiments were done at different 1235 temperatures (X-ray at room temperature & neutron at low temperature) so 1236 the patterns dont correspond to the same lattice parameters. The structure is 1237 orthorhombic with five different atomic sites. The exercise will finish with 1238 the generation of the two Fourier maps and you can then see the effects the 1239 different neutron scattering lengths and x-ray scattering factors have on the 1240 maps. The neutron data was taken on the D1a powder diffractometer at the ILL, 1241 Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was 1242 taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span 1243 style='font-family:Symbol'>a</span> radiation.</p> 1244 1244 1245 1245 <p class=MsoNormal>We recommend that you do the two exercises <strong><a … … 1261 1261 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1262 1262 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1263 minor-latin'>Data/Read powder data</span></b> menu item to read the first data 1264 file into GSAS-II. This read option is set to read any of the powder data 1265 formats (except neutron TOF time map files) defined for GSAS (angles in <span 1266 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b 1263 minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the 1264 first data file into GSAS-II. This read option is set to read any of the powder 1265 data formats (except neutron TOF time map files) defined for GSAS (angles in <span 1266 class=SpellE>centidegrees</span>). Other submenu items will read the <span 1267 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1268 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1269 minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or 1270 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1271 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1272 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> 1273 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1274 style='mso-spacerun:yes'> </span>Change the file directory to <b 1267 1275 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1268 1276 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1269 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span 1270 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'> </span>Change 1271 the file directory to <b style='mso-bidi-font-weight:normal'><span 1272 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1273 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/PbSO4</span></b><span 1274 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1275 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the 1276 file; you will need to change the file type to <b style='mso-bidi-font-weight: 1277 normal'>All files (*.*)</b> to find the desired file.</span></p> 1277 minor-latin'>Exercises/PbSO4</span></b><span style='font-family:"Calibri","sans-serif"; 1278 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1279 minor-latin'> to find the file; you will need to change the file type to <b 1280 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired 1281 file.</span></p> 1278 1282 1279 1283 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span … … 1732 1736 1733 1737 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1734 id=" Picture_x0020_10" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;1735 height:372pt;visibility:visible;mso-wrap-style:square'>1738 id="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;height:372pt; 1739 visibility:visible;mso-wrap-style:square'> 1736 1740 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/> 1737 1741 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=496 1738 src="Combined%20refinement_files/image009.png" v:shapes=" Picture_x0020_10"><![endif]></span></p>1742 src="Combined%20refinement_files/image009.png" v:shapes="_x0000_i1031"><![endif]></span></p> 1739 1743 1740 1744 <p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight: … … 1763 1767 tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1764 1768 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1765 minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each powder1766 p attern. However, the neutron data is of much lower resolution than the x-ray1767 data and is thus less sensitive to sample broadening effects. Select <span1769 minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each 1770 powder pattern. However, the neutron data is of much lower resolution than the 1771 x-ray data and is thus less sensitive to sample broadening effects. Select <span 1768 1772 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1769 1773 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: … … 1877 1881 1878 1882 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1879 id=" _x0000_i1030" type="#_x0000_t75" style='width:525pt;height:450pt;1880 visibility:visible;mso-wrap-style:square'>1883 id="Picture_x0020_10" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt; 1884 height:450pt;visibility:visible;mso-wrap-style:square'> 1881 1885 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/> 1882 1886 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1883 src="Combined%20refinement_files/image010.png" v:shapes=" _x0000_i1030"><![endif]></span></p>1887 src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_10"><![endif]></span></p> 1884 1888 1885 1889 <p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight: … … 1890 1894 1891 1895 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1892 id=" Picture_x0020_12" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;1893 height:450pt;visibility:visible;mso-wrap-style:square'>1896 id="_x0000_i1029" type="#_x0000_t75" style='width:525pt;height:450pt; 1897 visibility:visible;mso-wrap-style:square'> 1894 1898 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/> 1895 1899 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1896 src="Combined%20refinement_files/image011.png" v:shapes=" Picture_x0020_12"><![endif]></span></p>1900 src="Combined%20refinement_files/image011.png" v:shapes="_x0000_i1029"><![endif]></span></p> 1897 1901 1898 1902 <p class=MsoNormal>Again I repositioned the plot and the reflection tick marks. … … 2144 2148 2145 2149 <p class=MsoNormal>At the completion of the Rietveld refinement, one of the 2146 final processing steps is to extract a set of structure factors for each phase in2147 each powder pattern used in the calculation. These can be found in Reflection2148 Lists in each PWDR item in the GSAS-II data tree. For example, the one forthe2149 x-ray data is</p>2150 final processing steps is to extract a set of structure factors for each phase 2151 in each powder pattern used in the calculation. These can be found in 2152 Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the 2153 one for the x-ray data is</p> 2150 2154 2151 2155 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 2152 id=" _x0000_i1028" type="#_x0000_t75" style='width:492.75pt;height:262.5pt;2153 visibility:visible;mso-wrap-style:square'>2156 id="Picture_x0020_12" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:492.75pt; 2157 height:262.5pt;visibility:visible;mso-wrap-style:square'> 2154 2158 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/> 2155 2159 </v:shape><![endif]--><![if !vml]><img border=0 width=657 height=350 2156 src="Combined%20refinement_files/image012.png" v:shapes=" _x0000_i1028"><![endif]></span></p>2160 src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_12"><![endif]></span></p> 2157 2161 2158 2162 <p class=MsoNormal>Ive widened the window so you can see all the columns that … … 2306 2310 2307 2311 <p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span> 2308 atoms can be seen in the density map, the S atoms are barely visible at the lowest2309 contour level setting and the O atoms are invisible. This is also expected based 2310 on the relative x-ray scattering power of these atoms; <span class=SpellE>Pb</span> 2311 with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>) 2312 and O (8 e<sup>-</sup>).</p>2312 atoms can be seen in the density map, the S atoms are barely visible at the 2313 lowest contour level setting and the O atoms are invisible. This is also 2314 expected based on the relative x-ray scattering power of these atoms; <span 2315 class=SpellE>Pb</span> with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span> 2316 S (16 e<sup>-</sup>) and O (8 e<sup>-</sup>).</p> 2313 2317 2314 2318 <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> -
TabularUnified trunk/help/Fit Peaks.htm ¶
r617 r624 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision>1 4</o:Revision>26 <o:TotalTime>25 1</o:TotalTime>25 <o:Revision>15</o:Revision> 26 <o:TotalTime>256</o:TotalTime> 27 27 <o:Created>2012-05-05T16:28:00Z</o:Created> 28 <o:LastSaved>2012-05-1 6T23:47:00Z</o:LastSaved>28 <o:LastSaved>2012-05-18T18:04:00Z</o:LastSaved> 29 29 <o:Pages>9</o:Pages> 30 <o:Words>178 1</o:Words>31 <o:Characters>101 54</o:Characters>30 <o:Words>1787</o:Words> 31 <o:Characters>10190</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 33 <o:Lines>84</o:Lines> 34 34 <o:Paragraphs>23</o:Paragraphs> 35 <o:CharactersWithSpaces>119 12</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>11954</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 1144 1144 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1145 1145 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1146 minor-latin'>Data/Read powder data</span></b> menu item to read the data file 1147 into the current GSAS-II project. This read option is set to read any of the 1148 powder data formats (except neutron TOF time map files) defined for GSAS 1149 (angles in <span class=SpellE>centidegrees</span>). It will also read the <span 1150 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1151 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1152 minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format 1153 (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1146 minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the 1147 data file into the current GSAS-II project. This read option is set to read any 1148 of the powder data formats (except neutron TOF time map files) defined for GSAS 1149 (angles in <span class=SpellE>centidegrees</span>). Other submenu items will read 1150 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1151 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1152 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> 1153 format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1154 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1155 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> 1156 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1154 1157 style='mso-spacerun:yes'> </span>Change the file directory to <b 1155 1158 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 1268 1271 1269 1272 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1270 id=" _x0000_i1044" type="#_x0000_t75" style='width:225pt;height:120pt;1271 visibility:visible;mso-wrap-style:square'>1273 id="Picture_x0020_3" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:225pt; 1274 height:120pt;visibility:visible;mso-wrap-style:square'> 1272 1275 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/> 1273 1276 </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160 1274 src="Fit%20Peaks_files/image003.png" v:shapes=" _x0000_i1044"><![endif]></span></p>1277 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> 1275 1278 1276 1279 <h2>Step 3: Determine Peak Positions</h2> … … 1413 1416 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 1414 1417 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Now 1415 add refinement of the peak positions. This can be done by clicking on all the 1416 refinement flags for the individual peaks or it is possible to set them all at 1417 t he same time using this recipe: </p>1418 add refinement of the peak positions. This can be done by clicking on all the refinement 1419 flags for the individual peaks or it is possible to set them all at the same 1420 time using this recipe: </p> 1418 1421 1419 1422 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 1723 1726 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0; 1724 1727 width:525pt;height:450pt;z-index:251658240;visibility:visible; 1725 mso-wrap-style:square;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; 1726 mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; 1727 mso-position-horizontal:left;mso-position-horizontal-relative:text; 1728 mso-position-vertical:top;mso-position-vertical-relative:text'> 1728 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0; 1729 mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; 1730 mso-wrap-distance-bottom:0;mso-position-horizontal:left; 1731 mso-position-horizontal-relative:text;mso-position-vertical:top; 1732 mso-position-vertical-relative:text;mso-width-percent:0;mso-height-percent:0; 1733 mso-width-relative:page;mso-height-relative:page'> 1729 1734 <v:imagedata src="Fit%20Peaks_files/image020.png" o:title=""/> 1730 1735 <w:wrap type="square"/> … … 1739 1744 shape parameters in <b style='mso-bidi-font-weight:normal'><span 1740 1745 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1741 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>.1742 You will be asked for a project file name at the first refinement (I used <span 1743 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1744 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1745 m inor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b1746 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument 1747 Parameters</span></b>. You will be asked for a project file name at the first 1748 refinement (I used <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1749 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1750 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b 1746 1751 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1747 1752 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: -
TabularUnified trunk/help/Laboratory X.htm ¶
r611 r624 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision>1 4</o:Revision>26 <o:TotalTime>14 38</o:TotalTime>25 <o:Revision>15</o:Revision> 26 <o:TotalTime>1444</o:TotalTime> 27 27 <o:Created>2012-05-08T16:04:00Z</o:Created> 28 <o:LastSaved>2012-05- 09T18:01:00Z</o:LastSaved>28 <o:LastSaved>2012-05-18T17:59:00Z</o:LastSaved> 29 29 <o:Pages>9</o:Pages> 30 <o:Words>31 24</o:Words>31 <o:Characters>178 08</o:Characters>30 <o:Words>3132</o:Words> 31 <o:Characters>17857</o:Characters> 32 32 <o:Company>Argonne National Laboratory</o:Company> 33 33 <o:Lines>148</o:Lines> 34 34 <o:Paragraphs>41</o:Paragraphs> 35 <o:CharactersWithSpaces>20 891</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>20948</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 386 386 font-weight:bold;} 387 387 h2 388 {mso-style- priority:9;389 mso-style- unhide:no;388 {mso-style-noshow:yes; 389 mso-style-priority:9; 390 390 mso-style-qformat:yes; 391 391 mso-style-link:"Heading 2 Char"; … … 402 402 font-weight:bold;} 403 403 h3 404 {mso-style- priority:9;405 mso-style- unhide:no;404 {mso-style-noshow:yes; 405 mso-style-priority:9; 406 406 mso-style-qformat:yes; 407 407 mso-style-link:"Heading 3 Char"; … … 633 633 span.Heading2Char 634 634 {mso-style-name:"Heading 2 Char"; 635 mso-style-noshow:yes; 635 636 mso-style-priority:9; 636 637 mso-style-unhide:no; … … 648 649 span.Heading3Char 649 650 {mso-style-name:"Heading 3 Char"; 651 mso-style-noshow:yes; 650 652 mso-style-priority:9; 651 653 mso-style-unhide:no; … … 973 975 <div class=WordSection1> 974 976 975 <h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder Data976 - Fluroapatite</span><o:p></o:p></strong></h1>977 <h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder 978 Data - Fluroapatite</span><o:p></o:p></strong></h1> 977 979 978 980 <p class=MsoNormal>In this tutorial you will refine the structure of <span 979 981 class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>, 980 using constant wavelength laboratory X-ray powder diffraction data. At the completion 981 of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span> 982 structure. The structure is hexagonal with four different kinds of atoms spread 983 over seven different sites. The data was taken on a conventional Bragg-Brentano 984 powder diffractometer using <span class=SpellE>CuK</span><sub><span 985 style='font-family:Symbol'>a</span></sub> radiation.</p> 982 using constant wavelength laboratory X-ray powder diffraction data. At the 983 completion of the refinement you will then prepare a drawing of the <span 984 class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with 985 four different kinds of atoms spread over seven different sites. The data was 986 taken on a conventional Bragg-Brentano powder diffractometer using <span 987 class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub> 988 radiation.</p> 986 989 987 990 <p class=MsoNormal>If you have not done so already, <a … … 1000 1003 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1001 1004 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1002 minor-latin'> Data/Read powder data</span></b> menu item to read the data file1003 into GSAS-II. This read option is set to read any of the powder data formats 1004 (except neutron TOF time map files) defined for GSAS (angles in <span 1005 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b1005 minor-latin'>Import/Import Powder Data/from GSAS file</span></b> menu item to 1006 read the data file into GSAS-II. This read option is set to read any of the 1007 powder data formats (except neutron TOF time map files) defined for GSAS 1008 (angles in <span class=SpellE>centidegrees</span>). The <span class=SpellE><b 1006 1009 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1007 1010 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1008 1011 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span 1009 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'> </span>Change 1010 the file directory to <b style='mso-bidi-font-weight:normal'><span 1012 class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight: 1013 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1014 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import 1015 Powder Data</span></b> menus.<span style='mso-spacerun:yes'> </span>Change the 1016 file directory to <b style='mso-bidi-font-weight:normal'><span 1011 1017 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1012 1018 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/<span … … 1333 1339 class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:normal'><span 1334 1340 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1335 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import Phase 1336 GSAS.EXP 1337 </span></b> The file selection dialog will still be set to the 1338 directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span 1339 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1340 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> 1341 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from GSAS .EXP 1342 file. </span></b><span class=GramE>The</span> file selection dialog will still 1343 be set to the directory the data was found; click on <b style='mso-bidi-font-weight: 1344 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1345 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b> 1341 1346 and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1342 1347 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: … … 1405 1410 <p class=MsoNormal>You may have noticed that the background in this powder 1406 1411 pattern rises significantly at low angles; there is also a less apparent rise 1407 at the high angle end as well. The default background function doesnt handle 1408 thisvery well so find the <b style='mso-bidi-font-weight:normal'><span1412 at the high angle end as well. The default background function doesnt handle this 1413 very well so find the <b style='mso-bidi-font-weight:normal'><span 1409 1414 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1410 1415 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> … … 2284 2289 style='mso-spacerun:yes'> </span>Z<span 2285 2290 style='mso-spacerun:yes'> </span>( 6)<span 2286 style='mso-spacerun:yes'> </span>Y ,<span style='mso-spacerun:yes'> 2287 </span> <span style='mso-spacerun:yes'> </span>Y-X,1/2+Z<br>2291 style='mso-spacerun:yes'> </span>Y ,<span style='mso-spacerun:yes'> 2292 </span>Y-X,1/2+Z<br> 2288 2293 <br> 2289 2294 <br> … … 2364 2369 class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>F4<span 2365 2370 style='mso-spacerun:yes'> </span>O6<span 2366 style='mso-spacerun:yes'> </span>O7 2367 style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span2371 style='mso-spacerun:yes'> </span>O7<span 2372 style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><span 2368 2373 style='mso-spacerun:yes'> </span><span class=SpellE>O7</span><br> 2369 2374 <span style='mso-spacerun:yes'> </span>F4<span style='mso-spacerun:yes'> … … 2403 2408 style='mso-spacerun:yes'> </span>P3<span style='mso-spacerun:yes'> 2404 2409 </span>at<span style='mso-spacerun:yes'> </span>0.39688(20) 0.36762(19)<span 2405 style='mso-spacerun:yes'> 2406 style='mso-spacerun:yes'> </span>0.25<br>2410 style='mso-spacerun:yes'> </span><span 2411 style='mso-spacerun:yes'> </span>0.25<br> 2407 2412 ********************************************************************************<br> 2408 2413 <span style='mso-spacerun:yes'> </span>To<span style='mso-spacerun:yes'> … … 2486 2491 </span>cell +(sym. op.)<span style='mso-spacerun:yes'> </span><span 2487 2492 class=GramE>dist.</span><span style='mso-spacerun:yes'> </span>O5<span 2488 style='mso-spacerun:yes'> 2489 style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span2493 style='mso-spacerun:yes'> </span><span 2494 style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span 2490 2495 style='mso-spacerun:yes'> </span><span class=SpellE>O5</span><span 2491 2496 style='mso-spacerun:yes'> </span>O6<span … … 2560 2565 </span>2.3441(26)<span style='mso-spacerun:yes'> </span>102.87(15)<span 2561 2566 style='mso-spacerun:yes'> </span>85.36(16)<span style='mso-spacerun:yes'> 2562 </span>77.52(11)<span style='mso-spacerun:yes'> </span><span 2563 style='mso-spacerun:yes'> </span>141.11(28)<br> 2567 </span>77.52(11)<span style='mso-spacerun:yes'> </span>141.11(28)<br> 2564 2568 <span style='mso-spacerun:yes'> </span>O7<span style='mso-spacerun:yes'> 2565 2569 </span>[ 0 1 1]<span style='mso-spacerun:yes'> </span>+(<span -
TabularUnified trunk/help/Neutron CW Powder Data.htm ¶
r600 r624 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>Von Dreele</o:LastAuthor> 25 <o:Revision>1 0</o:Revision>26 <o:TotalTime>63 5</o:TotalTime>25 <o:Revision>11</o:Revision> 26 <o:TotalTime>637</o:TotalTime> 27 27 <o:Created>2012-05-06T20:38:00Z</o:Created> 28 <o:LastSaved>2012-05- 07T21:35:00Z</o:LastSaved>28 <o:LastSaved>2012-05-18T18:07:00Z</o:LastSaved> 29 29 <o:Pages>8</o:Pages> 30 <o:Words>16 86</o:Words>31 <o:Characters>96 16</o:Characters>30 <o:Words>1693</o:Words> 31 <o:Characters>9651</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>11 280</o:CharactersWithSpaces>35 <o:CharactersWithSpaces>11322</o:CharactersWithSpaces> 36 36 <o:Version>14.00</o:Version> 37 37 </o:DocumentProperties> … … 45 45 <!--[if gte mso 9]><xml> 46 46 <w:WordDocument> 47 <w:Zoom>FullPage</w:Zoom> 47 48 <w:SpellingState>Clean</w:SpellingState> 48 49 <w:GrammarState>Clean</w:GrammarState> … … 982 983 983 984 <p class=MsoNormal>In this training exercise you will refine the structure of 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 theILL, Grenoble, France using 1.909Å wavelength neutrons.</p>985 yttrium iron/aluminum garnet using constant wavelength neutron data. The structure 986 is cubic with four different atomic sites two of which are occupied by both 987 iron and aluminum. The data was taken on the D1a powder diffractometer at the 988 ILL, Grenoble, France using 1.909Å wavelength neutrons.</p> 988 989 989 990 <p class=MsoNormal>If you have not done so already, <a … … 997 998 the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 998 999 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 999 minor-latin'>Data/Read powder data</span></b> menu item to read the data file 1000 into GSAS-II. This read option is set to read any of the powder data formats 1001 (except neutron TOF time map files) defined for GSAS (angles in <span 1002 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b 1000 minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the 1001 data file into GSAS-II. This read option is set to read any of the powder data 1002 formats (except neutron TOF time map files) defined for GSAS (angles in <span 1003 class=SpellE>centidegrees</span>). Other submenu items will read the <span 1004 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family: 1005 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1006 minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or 1007 the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1008 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1009 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> 1010 format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span 1011 style='mso-spacerun:yes'> </span>Change the file directory to <b 1003 1012 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1004 1013 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1005 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span 1006 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'> </span>Change 1007 the file directory to <b style='mso-bidi-font-weight:normal'><span 1008 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1009 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span 1010 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1011 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the 1012 file; you will need to change the file type to <b style='mso-bidi-font-weight: 1013 normal'>All files (*.*)</b> to find the desired file.</span></p> 1014 minor-latin'>Exercises/garnet</span></b><span style='font-family:"Calibri","sans-serif"; 1015 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1016 minor-latin'> to find the file; you will need to change the file type to <b 1017 style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired 1018 file.</span></p> 1014 1019 1015 1020 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span … … 1145 1150 to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family: 1146 1151 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font: 1147 minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display 1148 willchange (principally changes in lattice parameter display).</p>1152 minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display will 1153 change (principally changes in lattice parameter display).</p> 1149 1154 1150 1155 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span … … 1415 1420 <p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span 1416 1421 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1417 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'><span1422 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append 1423 atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span 1419 1424 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1420 1425 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b> … … 1663 1668 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1664 1669 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span> 1665 for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> 1666 w e will show you one method now. Select row <b style='mso-bidi-font-weight:1667 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font: 1668 m inor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>1670 for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> we 1671 will show you one method now. Select row <b style='mso-bidi-font-weight:normal'><span 1672 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1673 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b> 1669 1674 for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select 1670 1675 rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 1828 1833 </span>y<span style='mso-spacerun:yes'> </span>z<span 1829 1834 style='mso-spacerun:yes'> </span><span class=SpellE>frac</span><span 1830 style='mso-spacerun:yes'> </span><span class=SpellE>Uiso</span><o:p></o:p></span></p> 1835 style='mso-spacerun:yes'> </span><span style='mso-spacerun:yes'> </span><span 1836 class=SpellE>Uiso</span><o:p></o:p></span></p> 1831 1837 1832 1838 <p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p> … … 1919 1925 <p class=MsoNormal><span style='font-family:"Courier New"'><span 1920 1926 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 1921 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'>1922 </span>0.00005<span style='mso-spacerun:yes'> </span>0.00006<span 1923 style='mso-spacerun:yes'> </span>0.00006<span1927 style='mso-spacerun:yes'> </span><span style='mso-spacerun:yes'> </span>:<span 1928 style='mso-spacerun:yes'> </span>0.00005<span style='mso-spacerun:yes'> 1929 </span>0.00006<span style='mso-spacerun:yes'> </span>0.00006<span 1924 1930 style='mso-spacerun:yes'> </span>0.00024<o:p></o:p></span></p> 1925 1931 … … 1946 1952 style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span 1947 1953 style='mso-spacerun:yes'> </span>:<span style='mso-spacerun:yes'> 1948 </span>3.1816<span style='mso-spacerun:yes'> </span>52.84381949 < span style='mso-spacerun:yes'></span>116.3967<o:p></o:p></span></p>1954 </span>3.1816<span style='mso-spacerun:yes'> 1955 </span>52.8438<span style='mso-spacerun:yes'> </span>116.3967<o:p></o:p></span></p> 1950 1956 1951 1957 <p class=MsoNormal><span style='font-family:"Courier New"'><o:p> </o:p></span></p> -
TabularUnified trunk/help/gsasII.html ¶
r613 r624 25 25 <o:Author>Von Dreele</o:Author> 26 26 <o:LastAuthor>Von Dreele</o:LastAuthor> 27 <o:Revision>9 3</o:Revision>28 <o:TotalTime>28 65</o:TotalTime>27 <o:Revision>94</o:Revision> 28 <o:TotalTime>2877</o:TotalTime> 29 29 <o:Created>2011-11-28T16:49:00Z</o:Created> 30 <o:LastSaved>2012-05-1 1T15:39:00Z</o:LastSaved>30 <o:LastSaved>2012-05-18T18:22:00Z</o:LastSaved> 31 31 <o:Pages>8</o:Pages> 32 <o:Words>7 198</o:Words>33 <o:Characters>410 32</o:Characters>32 <o:Words>7200</o:Words> 33 <o:Characters>41042</o:Characters> 34 34 <o:Company>Argonne National Laboratory</o:Company> 35 <o:Lines>34 1</o:Lines>35 <o:Lines>342</o:Lines> 36 36 <o:Paragraphs>96</o:Paragraphs> 37 <o:CharactersWithSpaces>481 34</o:CharactersWithSpaces>37 <o:CharactersWithSpaces>48146</o:CharactersWithSpaces> 38 38 <o:Version>14.00</o:Version> 39 39 </o:DocumentProperties> … … 605 605 mso-font-kerning:14.0pt;} 606 606 a:link, span.MsoHyperlink 607 {mso-style-priority:99; 607 {mso-style-noshow:yes; 608 mso-style-priority:99; 608 609 color:blue; 609 610 text-decoration:underline; … … 1963 1964 <o:lock v:ext="edit" aspectratio="t"/> 1964 1965 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1026" type="#_x0000_t75" 1965 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"1966 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo" 1966 1967 style='position:absolute;margin-left:44.8pt;margin-top:0;width:96pt;height:96pt; 1967 1968 z-index:251657728;visibility:visible;mso-wrap-style:square; … … 1976 1977 </v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png 1977 1978 align=right 1978 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"1979 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo" 1979 1980 v:shapes="Picture_x0020_2"><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Help 1980 1981 for GSAS-II<o:p></o:p></span></h1> … … 1997 1998 style='font-weight:normal'>Starting GSAS-II</span></a><o:p></o:p></strong></p> 1998 1999 2000 <p class=MsoNormal><strong><a href="Fit%20Peaks.htm"><span style='font-weight: 2001 normal'>Powder pattern peak picking, fitting and indexing</span></a><o:p></o:p></strong></p> 2002 2003 <p class=MsoNormal><strong><a href="Laboratory%20X.htm"><span style='font-weight: 2004 normal'>Lab X-ray powder pattern Rietveld refinement</span></a><o:p></o:p></strong></p> 2005 2006 <p class=MsoNormal><strong><a href="Neutron%20CW%20Powder%20Data.htm"><span 2007 style='font-weight:normal'>CW Neutron powder pattern Rietveld refinement with 2008 constraints</span></a><o:p></o:p></strong></p> 2009 2010 <p class=MsoNormal><strong><a href="Combined%20refinement.htm"><span 2011 style='font-weight:normal'>Combined neutron x-ray Rietveld refinement and 2012 Fourier maps</span></a><o:p></o:p></strong></p> 2013 1999 2014 <p class=MsoNormal><strong><a 2000 2015 href="Calibration%20of%20an%20area%20detector%20in%20GSAS.htm"><span … … 2004 2019 href="Integration%20of%20area%20detector%20data%20in%20GSAS.htm"><span 2005 2020 style='font-weight:normal'>2-D Image integration</span></a><o:p></o:p></strong></p> 2006 2007 <p class=MsoNormal><strong><a href="Fit%20Peaks.htm"><span style='font-weight:2008 normal'>Powder pattern peak picking, fitting and indexing</span></a><o:p></o:p></strong></p>2009 2010 <p class=MsoNormal><strong><a href="Laboratory%20X.htm"><span style='font-weight:2011 normal'>Lab X-ray powder pattern Rietveld refinement</span></a><o:p></o:p></strong></p>2012 2013 <p class=MsoNormal><strong><a href="Neutron%20CW%20Powder%20Data.htm"><span2014 style='font-weight:normal'>CW Neutron powder pattern Rietveld refinement with2015 constraints</span></a><o:p></o:p></strong></p>2016 2017 <p class=MsoNormal><strong><a href="Combined%20refinement.htm"><span2018 style='font-weight:normal'>Combined neutron x-ray Rietveld refinement and2019 Fourier maps</span></a><o:p></o:p></strong></p>2020 2021 2021 2022 <p class=MsoNormal><strong>Synchrotron X-ray powder pattern Rietveld refinement<o:p></o:p></strong></p> … … 2114 2115 option) GSAS-II; useful for escaping from GSAS-II if needed.</span></p> 2115 2116 2116 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><span 2117 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2118 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 2119 ‘<b style='mso-bidi-font-weight:normal'>Data</b>’ – </p> 2117 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><b 2118 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2119 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2120 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Menu 2121 ‘Data’ – <o:p></o:p></b></p> 2120 2122 2121 2123 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 2123 2125 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2124 2126 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2125 style='mso-bidi-font-weight:normal'>Read powder data…</b> - Read in 2126 powder diffraction patterns (multiple patterns can be selected). GSAS-II can 2127 read most of the old GSAS powder format files with the position in <span 2128 class=SpellE>centidegrees</span> 2-theta. It can also read “<span 2129 class=SpellE>xye</span>” format files used by <span class=SpellE>topas</span> 2130 where the position is in degrees 2-theta. As each file is read, an old GSAS 2131 style “instrument parameter file” is searched for; if not found a <span 2132 class=SpellE>CuK</span><span style='font-family:Symbol'>a</span> laboratory 2133 data set is assumed. </p> 2134 2135 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2136 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2137 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2138 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2139 style='mso-bidi-font-weight:normal'>Read image data…</b> - Read in 2-D 2140 powder diffraction images (multiple patterns can be selected). GSAS-II can read 2141 many different image file formats including MAR345 files, Quantum ADSC files, 2127 style='mso-bidi-font-weight:normal'>Read image data… - Read in 2-D powder 2128 diffraction images (multiple patterns can be selected). GSAS-II can read many 2129 different image file</b> formats including MAR345 files, Quantum ADSC files, 2142 2130 and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these 2143 2131 formats have data fields that should contain relevant information for the … … 2148 2136 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2149 2137 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2150 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'> c.<span2151 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2138 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2139 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2152 2140 style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks…</b> - Read 2153 2141 in a list of powder pattern peak positions as either a d-spacing table or a set … … 2157 2145 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2158 2146 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2147 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 2148 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2149 style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p> 2150 2151 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2152 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2159 2153 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 2160 2154 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2161 style='mso-bidi-font-weight:normal'> Read single crystal data…</b> - </p>2155 style='mso-bidi-font-weight:normal'>Sum image data</b> - </p> 2162 2156 2163 2157 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 2165 2159 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 2166 2160 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2167 style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p>2168 2169 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:2170 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span2171 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span2172 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2173 style='mso-bidi-font-weight:normal'>Sum image data</b> - </p>2174 2175 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:2176 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span2177 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span2178 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2179 2161 style='mso-bidi-font-weight:normal'>Add phase</b> – This begins the 2180 2162 creation of a new phase in the data tree (under Phases). You are first prompted … … 2188 2170 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2189 2171 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2190 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'> h.<span2191 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2172 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 2173 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2192 2174 style='mso-bidi-font-weight:normal'>Delete phase</b> – This will remove a 2193 2175 phase from the data tree. A dialog box will present the list of phases; pick … … 2196 2178 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2197 2179 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2198 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'> i.<span2199 style='font:7.0pt "Times New Roman"'> 2200 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Rename 2201 data</b> – This might be a badidea!!</p>2180 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 2181 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2182 style='mso-bidi-font-weight:normal'>Rename data</b> – This might be a bad 2183 idea!!</p> 2202 2184 2203 2185 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2204 2186 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2205 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span 2206 style='font:7.0pt "Times New Roman"'> 2207 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete 2208 data</b> – This will remove an item from the data tree. A dialog box with 2209 a list of choices is presented.</p> 2187 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 2188 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2189 style='mso-bidi-font-weight:normal'>Delete data</b> – This will remove an 2190 item from the data tree. A dialog box with a list of choices is presented.</p> 2210 2191 2211 2192 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><span … … 2230 2211 style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b> 2231 2212 – This shows a dialog box with all the parameters for your project; those 2232 to be refined are flagged ‘True’, otherwise ‘False’. Blanks2233 indicate parameters that are not <span class=SpellE>refinable</span>. The total 2234 number of refined parameters is also shown at the top of the list. The value of 2235 each parameter is also given. The parameter names are of the form ‘p<span 2236 class=GramE>:h:name:id’</span> where ‘p’ is the phase index, 2237 ‘h’ is the histogram index and ‘id’ is the item index 2238 (if needed). Indexes all begin with ‘0’ (zero). Note that for atom 2239 positions the value is not a <span class=SpellE>refinable</span> parameter, but 2240 the shift in the value is. Position names are, e.g. ‘0:<span class=GramE>:Ax:0’</span> 2241 for the x-position of the <span class=SpellE>zeroth</span> atom in the <span 2242 class=SpellE>zeroth</span> phase while shift names have a ‘d’ in 2243 then, e.g. ‘0::dAx:0’. </p>2213 to be refined are flagged ‘True’, otherwise ‘False’. 2214 Blanks indicate parameters that are not <span class=SpellE>refinable</span>. 2215 The total number of refined parameters is also shown at the top of the list. 2216 The value of each parameter is also given. The parameter names are of the form 2217 ‘p<span class=GramE>:h:name:id’</span> where ‘p’ is the 2218 phase index, ‘h’ is the histogram index and ‘id’ is the 2219 item index (if needed). Indexes all begin with ‘0’ (zero). Note 2220 that for atom positions the value is not a <span class=SpellE>refinable</span> 2221 parameter, but the shift in the value is. Position names are, e.g. ‘0:<span 2222 class=GramE>:Ax:0’</span> for the x-position of the <span class=SpellE>zeroth</span> 2223 atom in the <span class=SpellE>zeroth</span> phase while shift names have a 2224 ‘d’ in then, e.g. ‘0::dAx:0’. </p> 2244 2225 2245 2226 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 2269 2250 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2270 2251 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2271 style='mso-bidi-font-weight:normal'> Import Phase (specific)- </b></p>2252 style='mso-bidi-font-weight:normal'>Phase - </b></p> 2272 2253 2273 2254 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2274 2255 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2275 2256 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2276 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2277 style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP… - </b>This 2278 reads one phase from a GSAS experiment file (name.EXP). The file name is found 2279 in a directory dialog; you can change directories as needed. Only .EXP (or 2280 .exp) file names are shown. If the selected file has more than one phase, a 2281 dialog is shown with the choices; only one can be chosen. If you want more than 2282 one, redo the <b style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP</b> 2257 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2258 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2259 style='mso-bidi-font-weight:normal'> GSAS .EXP file - </b>This reads one phase 2260 from a GSAS experiment file (name.EXP). The file name is found in a directory 2261 dialog; you can change directories as needed. Only .EXP (or .exp) file names 2262 are shown. If the selected file has more than one phase, a dialog is shown with 2263 the choices; only one can be chosen. If you want more than one, redo the <b 2264 style='mso-bidi-font-weight:normal'>Import/Phase/from GSAS .EXP file</b> 2283 2265 command. After selecting a phase, a dialog box is shown with the proposed phase 2284 2266 name. You can change it if desired.</p> … … 2287 2269 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2288 2270 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2289 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2290 style='mso-bidi-font-weight:normal'>Import Phase PDB…</b> - This reads 2291 the macromolecular phase information from a Protein Data Base file (name.PDB or 2271 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2272 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2273 style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the 2274 macromolecular phase information from a Protein Data Base file (name.PDB or 2292 2275 name.ENT). The file name is found in a directory dialog; you can change 2293 2276 directories as needed. Only .PDB or .ENT file names are shown. Be careful that 2294 the space group symbol on the ‘CRYST1’ record in the PDB file follows2295 the GSAS-II conventions (e.g. with spaces between axial fields). A dialog box 2296 is shown with the proposed phase name. You can change it if desired.</p>2277 the space group symbol on the ‘CRYST1’ record in the PDB file 2278 follows the GSAS-II conventions (e.g. with spaces between axial fields). A 2279 dialog box is shown with the proposed phase name. You can change it if desired.</p> 2297 2280 2298 2281 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2299 2282 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2300 2283 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2301 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2302 style='mso-bidi-font-weight:normal'>Import Phase CIF…</b> This reads one 2303 phase from a Crystallographic Information File (name.CIF). The file name is 2304 found in a directory dialog; you can change directories as needed. Only .CIF 2305 (or .<span class=SpellE>cif</span>) file names are shown. If the selected file 2306 has more than one phase, a dialog is shown with the choices; only one can be 2307 chosen. If you want more than one, redo the <b style='mso-bidi-font-weight: 2308 normal'>Import Phase CIF</b> command. After selecting a phase, a dialog box is 2309 shown with the proposed phase name. You can change it if desired.</p> 2284 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2285 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2286 style='mso-bidi-font-weight:normal'> CIF file</b> This reads one phase from a 2287 Crystallographic Information File (name.CIF). The file name is found in a 2288 directory dialog; you can change directories as needed. Only .CIF (or .<span 2289 class=SpellE>cif</span>) file names are shown. If the selected file has more 2290 than one phase, a dialog is shown with the choices; only one can be chosen. If 2291 you want more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Phase/from 2292 CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. After 2293 selecting a phase, a dialog box is shown with the proposed phase name. You can 2294 change it if desired.</p> 2310 2295 2311 2296 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2312 2297 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2313 2298 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2314 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2315 style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>…</b> 2299 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2300 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2301 style='mso-bidi-font-weight:normal'> GSAS-II <span class=SpellE>gpx</span> file</b> 2316 2302 This reads one phase from a GSAS-II project file (name.GPX). The file name is 2317 2303 found in a directory dialog; you can change directories as needed. Only .GPX … … 2319 2305 has more than one phase, a dialog is shown with the choices; only one can be 2320 2306 chosen. If you want more than one, redo the <b style='mso-bidi-font-weight: 2321 normal'>Import Phase GSAS-II <span class=SpellE>gpx</span></b> command. After 2322 selecting a phase, a dialog box is shown with the proposed phase name. You can 2323 change it if desired.</p> 2324 2325 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2326 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2327 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2328 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2329 style='mso-bidi-font-weight:normal'>Import Powder Pattern…</b> - </p> 2330 2331 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2332 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span 2333 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 2334 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2335 style='mso-bidi-font-weight:normal'>Import HKLs…</b> - </p> 2307 normal'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</b> 2308 command. After selecting a phase, a dialog box is shown with the proposed phase 2309 name. You can change it if desired.</p> 2310 2311 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2312 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2313 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2314 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2315 class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b 2316 style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read 2317 one phase from a file trying the formats as described above.</p> 2318 2319 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2320 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><b 2321 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2322 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2323 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder 2324 Data – <o:p></o:p></b></p> 2325 2326 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2327 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2328 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2329 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2330 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 2331 CIF file <o:p></o:p></b></p> 2332 2333 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2334 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2335 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2336 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2337 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 2338 GSAS file <o:p></o:p></b></p> 2339 2340 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2341 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2342 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2343 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2344 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from <span 2345 class=SpellE>Topas</span> <span class=SpellE>xye</span> file <o:p></o:p></b></p> 2346 2347 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2348 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2349 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2350 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2351 class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b 2352 style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read 2353 one powder diffraction pattern (histogram) from a file trying the formats as 2354 described above.</p> 2355 2356 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2357 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><b 2358 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2359 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 2360 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure 2361 Factor – <o:p></o:p></b></p> 2362 2363 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2364 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2365 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2366 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2367 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 2368 HKL file<o:p></o:p></b></p> 2369 2370 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2371 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2372 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2373 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2374 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from 2375 CIF file<o:p></o:p></b></p> 2376 2377 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2378 auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2379 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2380 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2381 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2382 normal'>guess</b></span><b style='mso-bidi-font-weight:normal'> format from 2383 file</b> This attempts to read one set of single crystal structure factors from 2384 a file trying the formats as described above.<b style='mso-bidi-font-weight: 2385 normal'><o:p></o:p></b></p> 2336 2386 2337 2387 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><span … … 2467 2517 routine. The allowed range is 10<sup>-5</sup> to 100. Smaller values may be 2468 2518 needed if your initial <span class=GramE>refinement</span> trials immediately 2469 diverge, however make sure your starting parameter values are ‘reasonable’. 2470 The selected default (=1.0) normally gives good performance.<o:p></o:p></span></p> 2519 diverge, however make sure your starting parameter values are 2520 ‘reasonable’. The selected default (=1.0) normally gives good 2521 performance.<o:p></o:p></span></p> 2471 2522 2472 2523 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l15 level1 lfo2'><![if !supportLists]><span … … 2620 2671 <h3>Histograms</h3> 2621 2672 2622 <p class=MsoNormal>These are shown in the data tree with a prefix of 2623 ̵ 6;PWDR’, ’HKLF’, ‘IMG’, ‘PDF’ or2624 ‘XXXX’ (future – restraints??) and usually a file name. These2625 constitute the data sets (‘Histograms’) to be used by GSAS-II for 2626 analysis. Selection of these items does not produce any information in the data 2627 windowbut does display the data in the Plots Window. They are described below.</p>2673 <p class=MsoNormal>These are shown in the data tree with a prefix of ‘PWDR’, 2674 ’HKLF’, ‘IMG’, ‘PDF’ or ‘XXXX’ 2675 (future – restraints??) and usually a file name. These constitute the 2676 data sets (‘Histograms’) to be used by GSAS-II for analysis. 2677 Selection of these items does not produce any information in the data window 2678 but does display the data in the Plots Window. They are described below.</p> 2628 2679 2629 2680 <h3><a name="PWD_Analysis"></a>Powder Histograms - PWDR</h3> … … 2717 2768 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span 2718 2769 style='mso-fareast-font-family:"Times New Roman"'> – this copies the 2719 limits shown to other selected powder patterns. If used, a dialog box (Copy Parameters)2720 will appear showing the list of available powder patterns, you can copy the 2721 limits parameters to any or all of them; select ‘All’ to copy them 2722 to all patterns. Then select ‘OK’ to do the copy;2770 limits shown to other selected powder patterns. If used, a dialog box (Copy 2771 Parameters) will appear showing the list of available powder patterns, you can 2772 copy the limits parameters to any or all of them; select ‘All’ to 2773 copy them to all patterns. Then select ‘OK’ to do the copy; 2723 2774 ‘Cancel’ to cancel the operation.<o:p></o:p></span></p> 2724 2775 … … 2732 2783 for the background:<o:p></o:p></span></p> 2733 2784 2734 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1). 2735 Acontinuous empirical function (‘<span class=SpellE>chebyschev</span>’,2785 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1). A 2786 continuous empirical function (‘<span class=SpellE>chebyschev</span>’, 2736 2787 ‘cosine’, ‘<span class=SpellE><span class=GramE>lin</span></span> 2737 2788 interpolate’, ‘inv interpolate’ & ‘log … … 2790 2841 style='mso-fareast-font-family:"Times New Roman"'>/d.<o:p></o:p></span></p> 2791 2842 2792 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3). A2793 set of individual Bragg peaks using the pseudo-Voigt profile function as their 2794 shapes. Their parameters are ‘<span class=SpellE>pos</span>’,2843 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3). 2844 A set of individual Bragg peaks using the pseudo-Voigt profile function as 2845 their shapes. Their parameters are ‘<span class=SpellE>pos</span>’, 2795 2846 ’<span class=SpellE>int</span>’, ‘sig’ & 2796 2847 ‘gam’; each can be selected for refinement. The default values for … … 2929 2980 instrument parameters shown to other selected powder patterns. If used, a 2930 2981 dialog box (Copy parameters) will appear showing the list of available powder 2931 patterns, you can copy the instrument parameters to any or all of them; select ‘All’2932 to copy them to all patterns. Then select ‘OK’ to do the copy; 2933 ‘Cancel’ to cancel the operation. The copy will only work for 2934 instrument parameters that are commensurate with the one that is shown, e.g. 2935 s ingle radiation patterns will not be updated from K</span><sub><span2982 patterns, you can copy the instrument parameters to any or all of them; select 2983 ‘All’ to copy them to all patterns. Then select ‘OK’ to 2984 do the copy; ‘Cancel’ to cancel the operation. The copy will only 2985 work for instrument parameters that are commensurate with the one that is 2986 shown, e.g. single radiation patterns will not be updated from K</span><sub><span 2936 2987 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span 2937 2988 style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span … … 2948 2999 flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>- 2949 3000 – this copies the instrument parameter refinement flags shown to other 2950 selected powder patterns. If used, a dialog box (Copy refinement flags) will 2951 appearshowing the list of available powder patterns, you can copy the instrument3001 selected powder patterns. If used, a dialog box (Copy refinement flags) will appear 3002 showing the list of available powder patterns, you can copy the instrument 2952 3003 parameter refinement flags to any or all of them; select ‘All’ to 2953 3004 copy them to all patterns. Then select ‘OK’ to do the copy; … … 2989 3040 style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine any 2990 3041 profile coefficients. <b style='mso-bidi-font-weight:normal'>NB</b>: In certain 2991 circumstances some choices are ignored e.g. Zero is not refined during peak 2992 fitting. Also some choices may lead to unstable refinement, e.g. <span 2993 class=GramE>Lam</span> refinement and lattice parameter refinement. Examine the 2994 ‘</span><ahref="#Covariance"><span style='mso-fareast-font-family:"Times New Roman"'>Covariance’</span></a><span3042 circumstances some choices are ignored e.g. Zero is not refined during peak fitting. 3043 Also some choices may lead to unstable refinement, e.g. <span class=GramE>Lam</span> 3044 refinement and lattice parameter refinement. Examine the ‘</span><a 3045 href="#Covariance"><span style='mso-fareast-font-family:"Times New Roman"'>Covariance’</span></a><span 2995 3046 style='mso-fareast-font-family:"Times New Roman"'> display for highly 2996 3047 correlated parameters.<o:p></o:p></span></p> … … 3000 3051 3001 3052 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This 3002 window show the various sample dependent parameters for this powder pattern. The3003 presence of a refine button indicates which can be refined while others are3053 window show the various sample dependent parameters for this powder pattern. 3054 The presence of a refine button indicates which can be refined while others are 3004 3055 fixed. All values can be changed in this window.<o:p></o:p></span></p> 3005 3056 3006 <h5><a name="P owder_Peaks"></a><a name="Peak_List"><span style='mso-bookmark:3007 P owder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What can3008 I do here?</span></span></a><span style='mso-bookmark:Peak_List'><span3009 style='mso-bookmark:P owder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";3057 <h5><a name="Peak_List"></a><a name="Powder_Peaks"><span style='mso-bookmark: 3058 Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>What can I 3059 do here?</span></span></a><span style='mso-bookmark:Powder_Peaks'><span 3060 style='mso-bookmark:Peak_List'><span style='mso-fareast-font-family:"Times New Roman"; 3010 3061 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></span></span></h5> 3011 3062 3012 3063 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo11'><span 3013 style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span3064 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span 3014 3065 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3015 3066 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span … … 3017 3068 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3018 3069 normal;mso-bidi-font-weight:bold'>Menu ‘</span></span></span><span 3019 style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><span3070 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span 3020 3071 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>File’</span></span></span><span 3021 style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><span3072 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span 3022 3073 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3023 3074 normal;mso-bidi-font-weight:bold'> – <o:p></o:p></span></span></span></h5> … … 3025 3076 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 3026 3077 text-indent:-.25in;mso-list:l6 level2 lfo11;tab-stops:list 1.0in'><span 3027 style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span3078 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span 3028 3079 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3029 3080 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3030 3081 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span 3031 style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><span3082 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span 3032 3083 style='mso-fareast-font-family:"Times New Roman"'> – this copies the 3033 3084 sample parameters shown to other selected powder patterns. If used, a dialog … … 3039 3090 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 3040 3091 text-indent:-.25in;mso-list:l6 level2 lfo11;tab-stops:list 1.0in'><span 3041 style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span3092 style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span 3042 3093 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3043 3094 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3044 3095 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy 3045 flags</span></b></span></span><span style='mso-bookmark:P eak_List'><span3046 style='mso-bookmark:P owder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>3096 flags</span></b></span></span><span style='mso-bookmark:Powder_Peaks'><span 3097 style='mso-bookmark:Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'> 3047 3098 - – this copies the sample parameter refinement flags shown to other 3048 3099 selected powder patterns. If used, a dialog box (Copy refinement flags) will … … 3052 3103 ‘Cancel’ to cancel the operation. <o:p></o:p></span></span></span></p> 3053 3104 3054 <h4><span style='mso-bookmark:P eak_List'><span style='mso-bookmark:Powder_Peaks'><span3105 <h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span 3055 3106 style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span><span 3056 3107 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4> … … 3085 3136 class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span 3086 3137 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 3087 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – resets 3088 p eak parameters, background and instrument parameter values varied in the last3089 peak fitting refinement back to their original values. Use this to recover from 3090 afailed refinement. Note:<span style='mso-spacerun:yes'> </span>there is3138 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – resets peak 3139 parameters, background and instrument parameter values varied in the last peak 3140 fitting refinement back to their original values. Use this to recover from a 3141 failed refinement. Note:<span style='mso-spacerun:yes'> </span>there is 3091 3142 only a single level of recovery available.<o:p></o:p></span></span></h5> 3092 3143 … … 3200 3251 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"; 3201 3252 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>You can delete 3202 peaks in the Peak List by selecting rows (should appear in blue) and then pressing3203 the Delete key. You can also delete peaks using the mouse on the plot by 3204 positioning the pointer on the blue line for the peak to be deleted and then3253 peaks in the Peak List by selecting rows (should appear in blue) and then 3254 pressing the Delete key. You can also delete peaks using the mouse on the plot 3255 by positioning the pointer on the blue line for the peak to be deleted and then 3205 3256 pressing the right mouse button. The blue line should vanish and the 3206 3257 corresponding peak will be removed from the Peak List. Be sure that the … … 3232 3283 positions & intensities from the </span><a href="#Peak_List"><span 3233 3284 style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></a><span 3234 style='mso-fareast-font-family:"Times New Roman"'> to make them available for 3235 theindexing routine. The d-<span class=SpellE>obs</span> is obtained from3285 style='mso-fareast-font-family:"Times New Roman"'> to make them available for the 3286 indexing routine. The d-<span class=SpellE>obs</span> is obtained from 3236 3287 Bragg’s Law after applying the Zero correction shown on the </span><a 3237 3288 href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman"'>Instrument … … 3587 3638 you to select a rendering option for all the atoms. For Color a color choice 3588 3639 dialog is displayed that covers the entire color spectrum. Choose a color by 3589 any of the means available, press the “Add to Custom Colors”, 3590 select that color in the Custom colors display and then press OK. <b 3591 style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will make all atoms 3592 have the same color and for Style “blank” means the atoms 3593 aren’t rendered and thus theplot will not show any atoms or bonds!</p>3640 any of the means available, press the “Add to Custom Colors”, select 3641 that color in the Custom colors display and then press OK. <b style='mso-bidi-font-weight: 3642 normal'>NB</b>: selecting Color will make all atoms have the same color and for 3643 Style “blank” means the atoms aren’t rendered and thus the 3644 plot will not show any atoms or bonds!</p> 3594 3645 3595 3646 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo15'><![if !supportLists]><span … … 3611 3662 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3612 3663 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3613 style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to 3614 be shown as a label for each atom in selection. The choices are: none, type, 3615 nameor number.</p>3664 style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be 3665 shown as a label for each atom in selection. The choices are: none, type, name 3666 or number.</p> 3616 3667 3617 3668 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 3629 3680 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3630 3681 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3631 style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom3632 color back to their defaults for the selected atoms.</p>3682 style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the 3683 atom color back to their defaults for the selected atoms.</p> 3633 3684 3634 3685 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 3682 3733 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete 3683 3734 atoms</b> – clear the entire draw atom table; it is then refilled from 3684 the Atoms table. You should do this operation after any changes in the Atoms table,3685 e.g. by a structure refinement.</p>3735 the Atoms table. You should do this operation after any changes in the Atoms 3736 table, e.g. by a structure refinement.</p> 3686 3737 3687 3738 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo15'><![if !supportLists]><span … … 3702 3753 computed for the atoms in their selection order. The torsion angle is a right 3703 3754 hand angle about the A2-A3 vector for the sequence of atoms A1-A2-A3-A4. An 3704 estimated standard deviation is given for the calculated value if a current 3705 variance-covariance matrix is available. The result is shown on the console 3706 window; it may be cut & pasted to another application (e.g. Microsoft 3707 Word).</p> 3755 estimated standard deviation is given for the calculated value if a current variance-covariance 3756 matrix is available. The result is shown on the console window; it may be cut 3757 & pasted to another application (e.g. Microsoft Word).</p> 3708 3758 3709 3759 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; … … 3861 3911 mso-no-proof:yes'><img border=0 width=225 height=31 id="_x0000_i1032" 3862 3912 src=graphbar.jpg 3863 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D :\pyGSAS\help\graphbar.jpg"></span><span3913 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D:\pyGSAS\help\graphbar.jpg"></span><span 3864 3914 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 3865 3915 … … 3952 4002 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3953 4003 class=GramE><b style='mso-bidi-font-weight:normal'>r</b></span><b 3954 style='mso-bidi-font-weight:normal'>: offset right</b> - for a waterfall plot of3955 multiple powder profiles, increase the offset to the left. Does not apply if4004 style='mso-bidi-font-weight:normal'>: offset right</b> - for a waterfall plot 4005 of multiple powder profiles, increase the offset to the left. Does not apply if 3956 4006 only one pattern.</p> 3957 4007 … … 4147 4197 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4148 4198 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Use 4149 the Zoom and Pan buttons to focus on some section of the variance-covariance matrix.4150 </p>4199 the Zoom and Pan buttons to focus on some section of the variance-covariance 4200 matrix. </p> 4151 4201 4152 4202 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo23'><![if !supportLists]><span … … 4194 4244 curves are based on the values of U, V, W, X and Y shown in the Instrument 4195 4245 Parameters window in parentheses. These are the values for the instrument 4196 contribution that were set when the powder pattern was first read in to GSAS-II.4197 If individual peak fitting has been performed, the values of ‘sig’ 4198 & amp; ‘gam’ for the peaks are plotted as ‘+’; these are4199 computed from the fitted values of U, V, W, X and Y as well as any sig or gam 4200 individually refined.<o:p></o:p></span></p>4246 contribution that were set when the powder pattern was first read in to 4247 GSAS-II. If individual peak fitting has been performed, the values of 4248 ‘sig’ & ‘gam’ for the peaks are plotted as 4249 ‘+’; these are computed from the fitted values of U, V, W, X and Y 4250 as well as any sig or gam individually refined.<o:p></o:p></span></p> 4201 4251 4202 4252 <h4><span style='mso-fareast-font-family:"Times New Roman"'>Texture </span></h4> -
TabularUnified trunk/help/gsasII_files/props011.xml ¶
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