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Tutorials/Magnetic-IV/Magnetic-IV.htm
r3701 r3726 23 23 <o:Author>Von Dreele</o:Author> 24 24 <o:LastAuthor>vondreele</o:LastAuthor> 25 <o:Revision>1 0</o:Revision>26 <o:TotalTime>4 52</o:TotalTime>25 <o:Revision>11</o:Revision> 26 <o:TotalTime>463</o:TotalTime> 27 27 <o:Created>2018-10-01T13:36:00Z</o:Created> 28 <o:LastSaved>2018-1 0-23T14:58:00Z</o:LastSaved>28 <o:LastSaved>2018-11-07T17:48:00Z</o:LastSaved> 29 29 <o:Pages>1</o:Pages> 30 <o:Words>20 37</o:Words>31 <o:Characters>116 17</o:Characters>30 <o:Words>2041</o:Words> 31 <o:Characters>11639</o:Characters> 32 32 <o:Lines>96</o:Lines> 33 33 <o:Paragraphs>27</o:Paragraphs> 34 <o:CharactersWithSpaces>136 27</o:CharactersWithSpaces>34 <o:CharactersWithSpaces>13653</o:CharactersWithSpaces> 35 35 <o:Version>16.00</o:Version> 36 36 </o:DocumentProperties> … … 661 661 mso-generic-font-family:roman; 662 662 mso-font-pitch:variable; 663 mso-font-signature: -536869121 1107305727 33554432 0 4150;}663 mso-font-signature:0 0 0 0 0 0;} 664 664 @font-face 665 665 {font-family:Calibri; … … 1285 1285 <p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the 1286 1286 Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) 1287 <i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> 1288 routine k-SUBGROUPSMAG (<a 1289 href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size: 1290 10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>, 1291 SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and 1292 <span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span> 1293 Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal 1294 structure with a non-zero propagation vector. If you have not done so already, 1295 you may wish to do the Simple Magnetic Structures tutorial first as it contains 1296 some background information that will not be covered here. It is also helpful 1297 to do parts I - III of the series of Magnetic Structures tutorials. To make 1298 this work, your computer must have an internet connection for GSAS-II to access 1299 this site. (We will supply the project file that results after k-SUBGROUPSMAG 1300 i s called in case you lack internet access).</p>1287 <i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine 1288 k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span 1289 style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span 1290 class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span 1291 class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of 1292 Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>) 1293 to determine a magnetic crystal structure with a non-zero propagation vector. 1294 If you have not done so already, you may wish to do the Simple Magnetic 1295 Structures tutorial first as it contains some background information that will 1296 not be covered here. It is also helpful to do parts I - III of the series of 1297 Magnetic Structures tutorials. To make this work, your computer must have an 1298 internet connection for GSAS-II to access this site. (We will supply the 1299 project file that results after k-SUBGROUPSMAG is called in case you lack 1300 internet access).</p> 1301 1301 1302 1302 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1324 1324 <v:imagedata src="Magnetic-IV_files/image001.png" o:title=""/> 1325 1325 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=422 1326 src="Magnetic-IV_files/image0 02.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>1326 src="Magnetic-IV_files/image043.gif" v:shapes="Picture_x0020_3"><![endif]></span></p> 1327 1327 1328 1328 <p class=MsoNormal>In this tutorial we will be examining the perovskite (Pr<sub>0.5</sub>Sr<sub>0.5</sub><span … … 1377 1377 href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-IV/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-IV/data/</a>. 1378 1378 In this case you will need to navigate to the download location manually.)<br> 1379 For this tutorial the extension on the data file is the expected one, so it should1380 be immediately visible.</span></p>1379 For this tutorial the extension on the data file is the expected one, so it 1380 should be immediately visible.</span></p> 1381 1381 1382 1382 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span … … 1427 1427 <v:imagedata src="Magnetic-IV_files/image003.png" o:title=""/> 1428 1428 </v:shape><![endif]--><![if !vml]><img border=0 width=431 height=383 1429 src="Magnetic-IV_files/image0 04.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>1429 src="Magnetic-IV_files/image044.gif" v:shapes="Picture_x0020_4"><![endif]></span></p> 1430 1430 1431 1431 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span … … 1502 1502 <v:imagedata src="Magnetic-IV_files/image005.png" o:title=""/> 1503 1503 </v:shape><![endif]--><![if !vml]><img border=0 width=457 height=245 1504 src="Magnetic-IV_files/image0 06.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>1504 src="Magnetic-IV_files/image045.gif" v:shapes="Picture_x0020_5"><![endif]></span></p> 1505 1505 1506 1506 <h3>Step 3. Check powder pattern indexing</h3> … … 1520 1520 <v:imagedata src="Magnetic-IV_files/image007.png" o:title=""/> 1521 1521 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=167 1522 src="Magnetic-IV_files/image0 08.gif" v:shapes="Picture_x0020_6"><![endif]></span><br>1522 src="Magnetic-IV_files/image046.gif" v:shapes="Picture_x0020_6"><![endif]></span><br> 1523 1523 <span class=GramE>This</span> can use lattice parameters & space groups to 1524 1524 generate expected reflection positions to check against the peaks in the powder … … 1545 1545 <v:imagedata src="Magnetic-IV_files/image009.png" o:title=""/> 1546 1546 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=168 1547 src="Magnetic-IV_files/image0 10.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>1547 src="Magnetic-IV_files/image047.gif" v:shapes="Picture_x0020_7"><![endif]></span></p> 1548 1548 1549 1549 <p class=MsoNormal><span class=GramE>showing</span> the lattice constants for … … 1553 1553 1554 1554 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1555 id=" Picture_x0020_9" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:360.75pt;1556 height:320.25pt;visibility:visible;mso-wrap-style:square'>1555 id="_x0000_i1041" type="#_x0000_t75" style='width:360.75pt;height:320.25pt; 1556 visibility:visible;mso-wrap-style:square'> 1557 1557 <v:imagedata src="Magnetic-IV_files/image011.png" o:title=""/> 1558 1558 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=427 1559 src="Magnetic-IV_files/image0 12.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>1559 src="Magnetic-IV_files/image048.gif" v:shapes="_x0000_i1041"><![endif]></span></p> 1560 1560 1561 1561 <p class=MsoNormal>Ive zoomed into the 6-40 <span class=SpellE>deg</span> … … 1577 1577 1578 1578 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1579 id=" Picture_x0020_10" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:357.75pt;1580 height:317.25pt;visibility:visible;mso-wrap-style:square'>1579 id="_x0000_i1040" type="#_x0000_t75" style='width:357.75pt;height:317.25pt; 1580 visibility:visible;mso-wrap-style:square'> 1581 1581 <v:imagedata src="Magnetic-IV_files/image013.png" o:title=""/> 1582 1582 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=423 1583 src="Magnetic-IV_files/image0 14.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>1583 src="Magnetic-IV_files/image049.gif" v:shapes="_x0000_i1040"><![endif]></span></p> 1584 1584 1585 1585 <p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'>Those line 1586 up pretty well; note the lowest angle peak & the one at about 21º2Θ. Now1587 change <span class=SpellE>Bravais</span> lattice and Space group to <span1586 up pretty well; note the lowest angle peak & the one at about 21º2Θ. 1587 Now change <span class=SpellE>Bravais</span> lattice and Space group to <span 1588 1588 class=SpellE>Bmmm</span>; a new plot will appear</p> 1589 1589 … … 1593 1593 <v:imagedata src="Magnetic-IV_files/image015.png" o:title=""/> 1594 1594 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=427 1595 src="Magnetic-IV_files/image0 16.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>1595 src="Magnetic-IV_files/image050.gif" v:shapes="Picture_x0020_8"><![endif]></span></p> 1596 1596 1597 1597 <p class=MsoNormal>The match is not quite as good; the 1<sup>st</sup> line just 1598 misses the 1<sup>st</sup> peak top and the one at 21º2Θ also misses the 1599 peaktop. Lastly, lets try <span class=SpellE>Cmmm</span>; enter it for <span1598 misses the 1<sup>st</sup> peak top and the one at 21º2Θ also misses the peak 1599 top. Lastly, lets try <span class=SpellE>Cmmm</span>; enter it for <span 1600 1600 class=SpellE>Bravais</span> lattice and space group. A new plot appears</p> 1601 1601 1602 1602 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1603 id=" _x0000_i1038" type="#_x0000_t75" style='width:363pt;height:322.5pt;1604 visibility:visible;mso-wrap-style:square'>1603 id="Picture_x0020_9" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:363pt; 1604 height:322.5pt;visibility:visible;mso-wrap-style:square'> 1605 1605 <v:imagedata src="Magnetic-IV_files/image017.png" o:title=""/> 1606 1606 </v:shape><![endif]--><![if !vml]><img border=0 width=484 height=430 1607 src="Magnetic-IV_files/image0 18.gif" v:shapes="_x0000_i1038"><![endif]></span></p>1608 1609 <p class=MsoNormal>This fit seems even worse, so the right description is lose the1610 B- and C-centering leaving just A-centering. However, we want the A-center to 1611 be magnetic; the way to do this is to assign the propagation vector <span1607 src="Magnetic-IV_files/image051.gif" v:shapes="Picture_x0020_9"><![endif]></span></p> 1608 1609 <p class=MsoNormal>This fit seems even worse, so the right description is lose 1610 the B- and C-centering leaving just A-centering. However, we want the A-center 1611 to be magnetic; the way to do this is to assign the propagation vector <span 1612 1612 class=SpellE>k<sub>x</sub><span class=GramE>,k<sub>y</sub>,k<sub>z</sub></span></span> 1613 1613 = (1,0,0) when we run k-SUBGROUPSMAG on the parent space group (<span … … 1624 1624 1625 1625 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1626 id=" _x0000_i1037" type="#_x0000_t75" style='width:207.75pt;height:225.75pt;1627 visibility:visible;mso-wrap-style:square'>1626 id="Picture_x0020_10" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:207.75pt; 1627 height:225.75pt;visibility:visible;mso-wrap-style:square'> 1628 1628 <v:imagedata src="Magnetic-IV_files/image019.png" o:title=""/> 1629 1629 </v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301 1630 src="Magnetic-IV_files/image0 20.gif" v:shapes="_x0000_i1037"><![endif]></span></p>1630 src="Magnetic-IV_files/image052.gif" v:shapes="Picture_x0020_10"><![endif]></span></p> 1631 1631 1632 1632 <p class=MsoNormal>These are the controls for running the Bilbao routine. The … … 1656 1656 <v:imagedata src="Magnetic-IV_files/image021.png" o:title=""/> 1657 1657 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165 1658 src="Magnetic-IV_files/image0 22.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>1658 src="Magnetic-IV_files/image053.gif" v:shapes="Picture_x0020_11"><![endif]></span></p> 1659 1659 1660 1660 <p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span … … 1687 1687 1688 1688 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1689 id=" Picture_x0020_12" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:358.5pt;1690 height:240.75pt;visibility:visible;mso-wrap-style:square'>1691 <v:imagedata src="Magnetic-IV_files/image0 23.png" o:title=""/>1692 </v:shape><![endif]--><![if !vml]><img border=0 width=4 78 height=3211693 src="Magnetic-IV_files/image0 24.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>1689 id="_x0000_i1035" type="#_x0000_t75" style='width:5in;height:292.5pt; 1690 visibility:visible;mso-wrap-style:square'> 1691 <v:imagedata src="Magnetic-IV_files/image054.png" o:title=""/> 1692 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390 1693 src="Magnetic-IV_files/image055.gif" v:shapes="_x0000_i1035"><![endif]></span></p> 1694 1694 1695 1695 <p class=MsoNormal>The <span class=SpellE>Uniq</span> column gives the number … … 1699 1699 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font: 1700 1700 minor-latin'>preserve axes</span></b> option on the k-SUBGROUPSMAG is set by 1701 default to transform the standard setting result from k-SUBGROUPSMAG for orthorhombic1702 to one that closely is aligned, if possible, to the parent cell axes. So this 1703 list contains non-standard settings of orthorhombic space groups (e.g. the 1704 chemical version of #3 P<sub>C</sub> <span class=SpellE>bmn</span> is a 1705 non-standard version of P <span class=SpellE>mna</span>, #53 in International1701 default to transform the standard setting result from k-SUBGROUPSMAG for 1702 orthorhombic to one that closely is aligned, if possible, to the parent cell 1703 axes. So this list contains non-standard settings of orthorhombic space groups 1704 (e.g. the chemical version of #3 P<sub>C</sub> <span class=SpellE>bmn</span> is 1705 a non-standard version of P <span class=SpellE>mna</span>, #53 in International 1706 1706 Tables for Crystallography Vol A.). If desired, clearing the flag and rerunning 1707 1707 k-SUBGROUPSMAG will produce magnetic space groups in standard settings; we will … … 1714 1714 on the 4 marked Keep out of the 1<sup>st</sup> 8 solutions. Only #7 & #8 1715 1715 will index the low angle peaks correctly. Well go with these. The solutions 1716 further down are ones in which more than one symmetry generator was removed; if 1717 need be we can go back and look at those. NB: running k-SUBGROUPSMAG with the 1718 Landau transition checked will give just these 1<sup>st</sup> 8 solutions. 1719 This might be appropriate because the magnetic transition for (Pr<sub>.5</sub>Sr<sub>.5</sub><span 1720 class=GramE>)MnO<sub>3</sub></span><sub> </sub>is a continuous 2<sup>nd</sup> 1721 order transition. However, by doing this one might not see the correct result!</p> 1716 further down are ones in which more than one symmetry generator was removed (<span 1717 class=SpellE>nSup</span> > 1); if need be we can go back and look at those. 1718 NB: running k-SUBGROUPSMAG with the Landau transition checked will give just 1719 these 1<sup>st</sup> 8 solutions. This might be appropriate because the 1720 magnetic transition for (Pr<sub>.5</sub>Sr<sub>.5</sub><span class=GramE>)MnO<sub>3</sub></span><sub> 1721 </sub>is a continuous 2<sup>nd</sup> order transition. However, by doing this in 1722 other cases one might not see the correct result!</p> 1722 1723 1723 1724 <h3>Step 5. Select 1<sup>st</sup> magnetic structure</h3> … … 1734 1735 <v:imagedata src="Magnetic-IV_files/image025.png" o:title=""/> 1735 1736 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=267 1736 src="Magnetic-IV_files/image0 26.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>1737 src="Magnetic-IV_files/image056.gif" v:shapes="Picture_x0020_16"><![endif]></span></p> 1737 1738 1738 1739 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 1746 1747 <v:imagedata src="Magnetic-IV_files/image027.png" o:title=""/> 1747 1748 </v:shape><![endif]--><![if !vml]><img border=0 width=369 height=297 1748 src="Magnetic-IV_files/image0 28.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>1749 src="Magnetic-IV_files/image057.gif" v:shapes="Picture_x0020_17"><![endif]></span></p> 1749 1750 1750 1751 <p class=MsoNormal>This shows all magnetic phases that were marked <span … … 1761 1762 <v:imagedata src="Magnetic-IV_files/image029.png" o:title=""/> 1762 1763 </v:shape><![endif]--><![if !vml]><img border=0 width=369 height=123 1763 src="Magnetic-IV_files/image0 30.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>1764 src="Magnetic-IV_files/image058.gif" v:shapes="Picture_x0020_18"><![endif]></span></p> 1764 1765 1765 1766 <p class=MsoNormal>This one <span class=SpellE>Mn</span> atom has an allowed … … 1781 1782 <v:imagedata src="Magnetic-IV_files/image031.png" o:title=""/> 1782 1783 </v:shape><![endif]--><![if !vml]><img border=0 width=472 height=263 1783 src="Magnetic-IV_files/image0 32.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>1784 src="Magnetic-IV_files/image059.gif" v:shapes="Picture_x0020_19"><![endif]></span></p> 1784 1785 1785 1786 <p class=MsoNormal>Select Atoms, enter <b style='mso-bidi-font-weight:normal'><span … … 1800 1801 <v:imagedata src="Magnetic-IV_files/image033.png" o:title=""/> 1801 1802 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426 1802 src="Magnetic-IV_files/image0 34.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>1803 src="Magnetic-IV_files/image060.gif" v:shapes="Picture_x0020_20"><![endif]></span></p> 1803 1804 1804 1805 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 1854 1855 <v:imagedata src="Magnetic-IV_files/image035.png" o:title=""/> 1855 1856 </v:shape><![endif]--><![if !vml]><img border=0 width=475 height=422 1856 src="Magnetic-IV_files/image0 36.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>1857 src="Magnetic-IV_files/image061.gif" v:shapes="Picture_x0020_21"><![endif]></span></p> 1857 1858 1858 1859 <p class=MsoNormal>I show the plot with <span class=SpellE><span class=GramE>sqrt</span></span><span … … 1882 1883 <v:imagedata src="Magnetic-IV_files/image037.png" o:title=""/> 1883 1884 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=268 1884 src="Magnetic-IV_files/image0 38.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>1885 src="Magnetic-IV_files/image062.gif" v:shapes="Picture_x0020_22"><![endif]></span></p> 1885 1886 1886 1887 <p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span … … 1894 1895 <v:imagedata src="Magnetic-IV_files/image027.png" o:title=""/> 1895 1896 </v:shape><![endif]--><![if !vml]><img border=0 width=369 height=297 1896 src="Magnetic-IV_files/image0 28.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>1897 src="Magnetic-IV_files/image057.gif" v:shapes="Picture_x0020_23"><![endif]></span></p> 1897 1898 1898 1899 <p class=MsoNormal>We already tried the 1<sup>st</sup> one; now select the 2<sup>nd</sup> … … 1906 1907 <v:imagedata src="Magnetic-IV_files/image039.png" o:title=""/> 1907 1908 </v:shape><![endif]--><![if !vml]><img border=0 width=375 height=123 1908 src="Magnetic-IV_files/image0 40.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>1909 src="Magnetic-IV_files/image063.gif" v:shapes="Picture_x0020_24"><![endif]></span></p> 1909 1910 1910 1911 <p class=MsoNormal>In this case, the <span class=SpellE>Mn</span> atom has … … 1925 1926 <v:imagedata src="Magnetic-IV_files/image041.png" o:title=""/> 1926 1927 </v:shape><![endif]--><![if !vml]><img border=0 width=474 height=279 1927 src="Magnetic-IV_files/image0 42.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>1928 src="Magnetic-IV_files/image064.gif" v:shapes="Picture_x0020_25"><![endif]></span></p> 1928 1929 1929 1930 <p class=MsoNormal>Select the Atoms tab & set <span class=SpellE>Mx</span> -
Tutorials/Magnetic-IV/Magnetic-IV_files/filelist.xml
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Tutorials/Magnetic-IV/Magnetic-IV_files/props049.xml
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