Changeset 1535
- Timestamp:
- Oct 24, 2014 5:05:24 PM (8 years ago)
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- 1 edited
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trunk/help/Charge Flipping in GSAS.htm
r1470 r1535 1344 1344 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/> 1345 1345 </v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475 1346 src="Charge%20Flipping%20in%20GSAS_files/image0 47.gif" v:shapes="_x0000_i1047"><![endif]></span></p>1346 src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="_x0000_i1047"><![endif]></span></p> 1347 1347 1348 1348 <p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span … … 1359 1359 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/> 1360 1360 </v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336 1361 src="Charge%20Flipping%20in%20GSAS_files/image0 48.gif" v:shapes="_x0000_i1046"><![endif]></span></p>1361 src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="_x0000_i1046"><![endif]></span></p> 1362 1362 1363 1363 <p class=MsoNormal>Select either choice; the desired data set will be added to … … 1372 1372 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/> 1373 1373 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=535 1374 src="Charge%20Flipping%20in%20GSAS_files/image0 49.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>1374 src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_25"><![endif]></span></p> 1375 1375 1376 1376 <p class=MsoNormal>Ive stretched the window slightly to see the entire … … 1406 1406 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/> 1407 1407 </v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300 1408 src="Charge%20Flipping%20in%20GSAS_files/image0 50.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>1408 src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p> 1409 1409 1410 1410 <p class=MsoNormal>This completes the Pawley refinement setup; be careful that … … 1431 1431 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/> 1432 1432 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1433 src="Charge%20Flipping%20in%20GSAS_files/image0 51.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>1433 src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p> 1434 1434 1435 1435 <p class=MsoNormal>It is evident from examining the plot that improvement can … … 1469 1469 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/> 1470 1470 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1471 src="Charge%20Flipping%20in%20GSAS_files/image0 52.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>1471 src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p> 1472 1472 1473 1473 <p class=MsoNormal>This may be good enough to try charge flipping.</p> … … 1551 1551 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/> 1552 1552 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300 1553 src="Charge%20Flipping%20in%20GSAS_files/image0 53.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>1553 src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p> 1554 1554 1555 1555 <p class=MsoNormal><o:p> </o:p></p> … … 1561 1561 croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/> 1562 1562 </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=386 1563 src="Charge%20Flipping%20in%20GSAS_files/image0 54.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>1563 src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p> 1564 1564 1565 1565 <p class=MsoNormal>The result looks very promising! Charge flipping operates … … 1638 1638 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/> 1639 1639 </v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506 1640 src="Charge%20Flipping%20in%20GSAS_files/image0 55.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>1640 src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p> 1641 1641 1642 1642 <p class=MsoNormal>These are now ready to turn into atoms. Do <b … … 1656 1656 croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/> 1657 1657 </v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389 1658 src="Charge%20Flipping%20in%20GSAS_files/image0 56.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p>1658 src="Charge%20Flipping%20in%20GSAS_files/image029.jpg" v:shapes="Picture_x0020_10"><![endif]></span></p> 1659 1659 1660 1660 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1663 1663 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/> 1664 1664 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390 1665 src="Charge%20Flipping%20in%20GSAS_files/image0 57.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>1665 src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_11"><![endif]></span></p> 1666 1666 1667 1667 <p class=MsoNormal>The atom names indicate the peak magnitude to aid … … 1693 1693 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/> 1694 1694 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394 1695 src="Charge%20Flipping%20in%20GSAS_files/image0 58.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>1695 src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_12"><![endif]></span></p> 1696 1696 1697 1697 <p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span … … 1740 1740 croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/> 1741 1741 </v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576 1742 src="Charge%20Flipping%20in%20GSAS_files/image0 59.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p>1742 src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p> 1743 1743 1744 1744 <p class=MsoNormal>The original charge flipping solution is still visible and … … 1750 1750 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/> 1751 1751 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387 1752 src="Charge%20Flipping%20in%20GSAS_files/image0 60.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>1752 src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p> 1753 1753 1754 1754 <p class=MsoNormal>Interestingly the atoms identified exactly matched with the … … 1779 1779 croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/> 1780 1780 </v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531 1781 src="Charge%20Flipping%20in%20GSAS_files/image0 61.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>1781 src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p> 1782 1782 1783 1783 <p class=MsoNormal>Save the project file; the next step is to complete the … … 1849 1849 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/> 1850 1850 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600 1851 src="Charge%20Flipping%20in%20GSAS_files/image0 62.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>1851 src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p> 1852 1852 1853 1853 <p class=MsoNormal>Ive shifted & zoomed in to make the differences more … … 1874 1874 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/> 1875 1875 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 1876 src="Charge%20Flipping%20in%20GSAS_files/image0 63.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>1876 src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p> 1877 1877 1878 1878 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 1961 1961 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/> 1962 1962 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450 1963 src="Charge%20Flipping%20in%20GSAS_files/image0 64.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>1963 src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p> 1964 1964 1965 1965 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1969 1969 croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/> 1970 1970 </v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399 1971 src="Charge%20Flipping%20in%20GSAS_files/image0 65.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>1971 src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p> 1972 1972 1973 1973 <p class=MsoNormal>What <span class=GramE>is</span> drawn here are green dots … … 2012 2012 cropbottom="13787f" cropleft="10923f" cropright="20900f"/> 2013 2013 </v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403 2014 src="Charge%20Flipping%20in%20GSAS_files/image0 66.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>2014 src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p> 2015 2015 2016 2016 <p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in; … … 2041 2041 croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/> 2042 2042 </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396 2043 src="Charge%20Flipping%20in%20GSAS_files/image0 67.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>2043 src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p> 2044 2044 2045 2045 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 2048 2048 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/> 2049 2049 </v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300 2050 src="Charge%20Flipping%20in%20GSAS_files/image0 68.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>2050 src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p> 2051 2051 2052 2052 <p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span … … 2087 2087 cropbottom="13413f" cropleft="10818f" cropright="21005f"/> 2088 2088 </v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403 2089 src="Charge%20Flipping%20in%20GSAS_files/image0 69.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>2089 src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p> 2090 2090 2091 2091 <p class=MsoNormal>I moved the cross to a very interesting feature of the map
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