Changeset 3624 for Tutorials


Ignore:
Timestamp:
Sep 27, 2018 11:02:29 AM (5 years ago)
Author:
vondreele
Message:

update to current magnetic stuff

Location:
Tutorials/Magnetic-I
Files:
29 added
27 deleted
28 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/Magnetic-I/Magnetic Structures-I.htm

    r3611 r3624  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>6</o:Revision>
    26   <o:TotalTime>335</o:TotalTime>
     25  <o:Revision>8</o:Revision>
     26  <o:TotalTime>619</o:TotalTime>
    2727  <o:Created>2018-09-18T19:55:00Z</o:Created>
    28   <o:LastSaved>2018-09-19T17:40:00Z</o:LastSaved>
    29   <o:Pages>22</o:Pages>
    30   <o:Words>2928</o:Words>
    31   <o:Characters>16695</o:Characters>
    32   <o:Lines>139</o:Lines>
    33   <o:Paragraphs>39</o:Paragraphs>
    34   <o:CharactersWithSpaces>19584</o:CharactersWithSpaces>
     28  <o:LastSaved>2018-09-27T16:01:00Z</o:LastSaved>
     29  <o:Pages>23</o:Pages>
     30  <o:Words>3293</o:Words>
     31  <o:Characters>18775</o:Characters>
     32  <o:Lines>156</o:Lines>
     33  <o:Paragraphs>44</o:Paragraphs>
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    3535  <o:Version>16.00</o:Version>
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    … …  
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    14301435some background information that will not be covered here. To make this work,
    14311436your computer must have an internet connection for GSAS-II to access this site.
    1432 </p>
     1437(We will supply the project file that results after k-SUBGROUPSMAG is called in
     1438case you lack internet access)</p>
    14331439
    14341440<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    14351441
    1436 <p class=MsoNormal>To see how this works for simple cases, we will repeat the first
    1437 exercise in the Simple Magnetic Structures in GSAS-II in this tutorial,
    1438 skipping some steps as these are not needed. We will determine the magnetic
    1439 structure for the simple antiferromagnet LaMnO<sub>3</sub> which is <span
    1440 class=GramE>an</span> perovskite distorted by a strong <span class=SpellE>Jahn</span>-Teller
     1442<p class=MsoNormal><span class=GramE>k-SUBGROUPSMAG</span> operates by starting
     1443with the grey group for the parent chemical structure (e.g. Pnma1’) and any
     1444propagation vector (k-vector) by removing symmetry operators to generate
     1445magnetic space subgroups. The remaining operators in each case are identified
     1446with a standard setting of the known magnetic BNS space groups (2<sup>nd</sup>
     1447setting with inversion at the origin as needed). It generally doesn’t stop
     1448until the lowest possible symmetry (triclinic) is reached; there can be more
     1449than 100 of these possible subgroups. For each one, the magnetic space group symbol,
     1450lattice transformation matrix and any required translation of the original
     1451coordinates is returned in a table of the results. In GSAS-II, the
     1452k-SUBGROUPSMAG web page is called with the parent chemical space group
     1453operations, your selected k-vectors and some option flags. The returned web
     1454page is parsed by GSAS-II to extract the generated magnetic space groups,
     1455transformation matrices and origin shift vector. If the resulting space group
     1456is orthorhombic, GSAS-II will by default transform the standard setting to a
     1457setting where the unit cell axes orientation is preserved vs the chemical cell.
     1458GSAS-II will also optionally examine the magnetic atom positions to determine
     1459if any or all can carry a nonzero moment, flagging those space groups with
     1460atoms that can. This simplifies the search for a correct description of the
     1461magnetic structure.</p>
     1462
     1463<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1464
     1465<p class=MsoNormal>To see how this works for a simple case, we will repeat the
     1466first exercise in the <b style='mso-bidi-font-weight:normal'><span
     1467style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1468mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Simple
     1469Magnetic Structures in GSAS-II</span></b> tutorial in this tutorial, skipping
     1470some steps as these are not needed. We will <span class=SpellE>redetermine</span>
     1471the magnetic structure for the simple antiferromagnet LaMnO<sub>3</sub> which
     1472is a perovskite distorted by a strong <span class=SpellE>Jahn</span>-Teller
    14411473effect to an orthorhombic cell. Neutron powder diffraction data was obtained on
    14421474BT-1 at the NIST reactor at 50K (thanks to Qingzhen Huang for providing the
    … …  
    14811513minor-latin'>Help/Download tutorial</span></b><span style='mso-fareast-font-family:
    14821514Calibri;mso-fareast-theme-font:minor-latin'> menu entry to open this page and
    1483 downloaded the exercise files (recommended), then the </span><span
    1484 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1485 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    1486 Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SimpleMagnetic</span></b></span><b
     1515downloaded the exercise files (recommended), then the </span><b
    14871516style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14881517mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    1489 minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
     1518minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
    14901519style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    14911520entry will bring you to the location where the files have been downloaded. (It
    … …  
    14951524For this tutorial you should see the data file in the file browser, but if
    14961525extensions on data files are not the expected ones, you may need to change the
    1497 file type to <b style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find
    1498 the desired file.</span></p>
     1526file type to </span><b style='mso-bidi-font-weight:normal'><span
     1527style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1528mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
     1529minor-latin;mso-bidi-theme-font:minor-latin'>All files (*.*)</span></b><span
     1530style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> to
     1531find the desired file.</span></p>
    14991532
    15001533<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    … …  
    15671600
    15681601<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1569  id="Picture_x0020_4" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:361.5pt;
    1570  height:309.75pt;visibility:visible;mso-wrap-style:square'>
    1571  <v:imagedata src="Magnetic%20Structures-I_files/image003.png" o:title=""/>
    1572 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=413
    1573 src="Magnetic%20Structures-I_files/image004.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1602 id="_x0000_i1062" type="#_x0000_t75" style='width:5in;height:368.25pt;
     1603 visibility:visible;mso-wrap-style:square'>
     1604 <v:imagedata src="Magnetic%20Structures-I_files/image004.png" o:title=""/>
     1605</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
     1606src="Magnetic%20Structures-I_files/image006.gif" v:shapes="_x0000_i1062"><![endif]></span></p>
    15741607
    15751608<h3>Step 2: Select Limits </h3>
    … …  
    16081641
    16091642<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1610  id="Picture_x0020_5" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:5in;
    1611  height:308.25pt;visibility:visible;mso-wrap-style:square'>
    1612  <v:imagedata src="Magnetic%20Structures-I_files/image005.png" o:title=""/>
    1613 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=411
    1614 src="Magnetic%20Structures-I_files/image006.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1643 id="_x0000_i1061" type="#_x0000_t75" style='width:358.5pt;height:367.5pt;
     1644 visibility:visible;mso-wrap-style:square'>
     1645 <v:imagedata src="Magnetic%20Structures-I_files/image008.png" o:title=""/>
     1646</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
     1647src="Magnetic%20Structures-I_files/image010.gif" v:shapes="_x0000_i1061"><![endif]></span></p>
    16151648
    16161649<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
    … …  
    16671700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16681701minor-latin'>Yes</span></b></span> button to proceed. You will get the
    1669 opportunity to change the phase name next; press <b style='mso-bidi-font-weight:
    1670 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1671 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    1672 to continue.</p>
     1702opportunity to change the phase name next (I took out the spaces!); press <b
     1703style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1704mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1705minor-latin'>OK</span></b> to continue.</p>
    16731706
    16741707<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    … …  
    16801713
    16811714<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    1682 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
    1683  o:spid="_x0000_i1060" type="#_x0000_t75" style='width:283.5pt;height:228.75pt;
    1684  visibility:visible;mso-wrap-style:square'>
    1685  <v:imagedata src="Magnetic%20Structures-I_files/image007.png" o:title=""/>
    1686 </v:shape><![endif]--><![if !vml]><img border=0 width=378 height=305
    1687 src="Magnetic%20Structures-I_files/image008.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1715auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1060"
     1716 type="#_x0000_t75" style='width:283.5pt;height:227.25pt;visibility:visible;
     1717 mso-wrap-style:square'>
     1718 <v:imagedata src="Magnetic%20Structures-I_files/image012.png" o:title=""/>
     1719</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
     1720src="Magnetic%20Structures-I_files/image014.gif" v:shapes="_x0000_i1060"><![endif]></span></p>
    16881721
    16891722<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
    … …  
    16941727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16951728minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
    1696 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
    1697  o:spid="_x0000_i1059" type="#_x0000_t75" style='width:344.25pt;height:177.75pt;
    1698  visibility:visible;mso-wrap-style:square'>
    1699  <v:imagedata src="Magnetic%20Structures-I_files/image009.png" o:title=""/>
    1700 </v:shape><![endif]--><![if !vml]><img border=0 width=459 height=237
    1701 src="Magnetic%20Structures-I_files/image010.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    1702 
    1703 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1704 
    1705 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1706 
    1707 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
     1729<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1059"
     1730 type="#_x0000_t75" style='width:343.5pt;height:219pt;visibility:visible;
     1731 mso-wrap-style:square'>
     1732 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
     1733</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
     1734src="Magnetic%20Structures-I_files/image016.gif" v:shapes="_x0000_i1059"><![endif]></span></p>
    17081735
    17091736<h3>Step 4. Check powder pattern indexing</h3>
    … …  
    17211748minor-latin'>Unit Cells List</span></b> from the tree entries under the
    17221749histogram (begins with PWDR); the Indexing controls will be shown<br>
    1723 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
     1750<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
    17241751 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:348.75pt;height:125.25pt;
    17251752 visibility:visible;mso-wrap-style:square'>
    17261753 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
    17271754</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
    1728 src="Magnetic%20Structures-I_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1755src="Magnetic%20Structures-I_files/image017.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17291756
    17301757<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    … …  
    17551782mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    17561783and the Indexing controls will be change<br>
    1757 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
    1758  o:spid="_x0000_i1057" type="#_x0000_t75" style='width:340.5pt;height:122.25pt;
    1759  visibility:visible;mso-wrap-style:square'>
    1760  <v:imagedata src="Magnetic%20Structures-I_files/image013.png" o:title=""/>
    1761 </v:shape><![endif]--><![if !vml]><img border=0 width=454 height=163
    1762 src="Magnetic%20Structures-I_files/image014.gif" v:shapes="Picture_x0020_9"><![endif]></span><br>
     1784<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1057"
     1785 type="#_x0000_t75" style='width:342pt;height:122.25pt;visibility:visible;
     1786 mso-wrap-style:square'>
     1787 <v:imagedata src="Magnetic%20Structures-I_files/image018.png" o:title=""/>
     1788</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
     1789src="Magnetic%20Structures-I_files/image020.gif" v:shapes="_x0000_i1057"><![endif]></span><br>
    17631790showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
    17641791class=SpellE>cif</span> file and the powder pattern will change showing the
    1765 lines for P n m a and the LaMnO3 lattice parameters. Change the space group to <b
    1766 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1767 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1768 minor-latin'>P m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>;
    1769 the plot will change showing the new lines.</p>
    1770 
    1771 <p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    1772 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1056"
    1773  type="#_x0000_t75" style='width:342pt;height:279.75pt;visibility:visible;
    1774  mso-wrap-style:square'>
     1792lines for P n m a and the LaMnO<sub>3</sub> lattice parameters. Change the
     1793space group to <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1794"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1795minor-latin;mso-bidi-theme-font:minor-latin'>P m <span class=SpellE>m</span> <span
     1796class=SpellE>m</span></span></b>; the plot will change showing the new lines.</p>
     1797
     1798<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
     1799style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
     1800 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:279.75pt;
     1801 visibility:visible;mso-wrap-style:square'>
    17751802 <v:imagedata src="Magnetic%20Structures-I_files/image028.png" o:title=""/>
    17761803</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
    1777 src="Magnetic%20Structures-I_files/image015.gif" v:shapes="_x0000_i1056"><![endif]></span></p>
    1778 
    1779 <p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Notice
    1780 that every peak is indexed by this cell, therefore the magnetic lattice is the
    1781 same as the chemical cell. It just has some magnetically allowed reflections
    1782 that were forbidden in the space group P n m a. No doubling of the unit cell
    1783 along any axes is needed, this makes the magnetic propagation vector, <span
    1784 class=SpellE>kx</span> <span class=SpellE>ky</span> <span class=SpellE>kz</span>
    1785 = 0<span class=GramE>,0,0</span>; this will be needed in the next step. Now
    1786 change the space group back to <b style='mso-bidi-font-weight:normal'><span
    1787 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1788 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P m n a</span></b>
    1789 (<b style='mso-bidi-font-weight:normal'>VERY IMPORTANT!)</b></p>
     1804src="Magnetic%20Structures-I_files/image037.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1805
     1806<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
     1807the magnetic lattice is the same as the chemical cell. It just has some magnetically
     1808allowed reflections that were forbidden in the space group P n m a. No doubling
     1809of the unit cell along any axes is needed, this makes the magnetic propagation
     1810vector, <span class=SpellE>kx</span> <span class=SpellE>ky</span> <span
     1811class=SpellE>kz</span> = 0<span class=GramE>,0,0</span>; this will be needed in
     1812the next step. Now change the space group back to <b style='mso-bidi-font-weight:
     1813normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1814minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P
     1815m n a</span></b> (<b style='mso-bidi-font-weight:normal'>VERY IMPORTANT!) </b>or
     1816else repeat the<b style='mso-bidi-font-weight:normal'> </b><b style='mso-bidi-font-weight:
     1817normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1818minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Cell
     1819Index/Refine/Load Cell </span></b>done in step 2 above to recover the LaMnO<sub>3</sub>
     1820data.</p>
    17901821
    17911822<h3>Step 5. Run k-SUBGROUPSMAG</h3>
    … …  
    18011832 id="_x0000_i1055" type="#_x0000_t75" style='width:166.5pt;height:278.25pt;
    18021833 visibility:visible;mso-wrap-style:square'>
    1803  <v:imagedata src="Magnetic%20Structures-I_files/image030.png" o:title=""/>
     1834 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
    18041835</v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1805 src="Magnetic%20Structures-I_files/image016.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
    1806 
    1807 <p class=MsoNormal>These are the controls for running the Bilbao routine; the
    1808 space group is also required. That was taken from the Space Group entry on the
    1809 Unit Cells window. Since we did not discover any cell doubling, leave the <span
    1810 class=SpellE>kx</span> <span class=SpellE><span class=GramE>ky</span></span> <span
    1811 class=SpellE>kz</span> entries blank. Do select <span class=SpellE><b
    1812 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1813 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1814 minor-latin'>Mn</span></b></span> from the <b style='mso-bidi-font-weight:normal'><span
    1815 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1816 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>test for mag.
    1817 atoms</span></b> pulldown as that will restrict the models to those with a
    1818 nonzero magnetic moment on the <span class=SpellE>Mn</span> atoms. We will
    1819 discuss the other options in another tutorial. Press <b style='mso-bidi-font-weight:
     1836src="Magnetic%20Structures-I_files/image041.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
     1837
     1838<p class=MsoNormal>These are the controls for running the Bilbao routine. The
     1839space group is taken from the Space Group entry on the Unit Cells window. Since
     1840we did not discover any cell doubling, leave the <span class=SpellE>kx</span> <span
     1841class=SpellE><span class=GramE>ky</span></span> <span class=SpellE>kz</span>
     1842entries as they are. Do select <span class=SpellE><b style='mso-bidi-font-weight:
    18201843normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1821 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>.
    1822 A popup dialog will appear reminding you how to cite the Bilbao routine in any
    1823 paper you write using this facility.</p>
     1844minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn</span></b></span>
     1845from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1846mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1847minor-latin'>test for mag. atoms</span></b> pulldown as that will restrict the
     1848models to those with a nonzero magnetic moment on the <span class=SpellE>Mn</span>
     1849atoms. We will discuss the other options in another tutorial. Press <b
     1850style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1851mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1852minor-latin'>Ok</span></b>. A popup dialog will appear reminding you how to
     1853cite the Bilbao routine in any paper you write using this facility.</p>
    18241854
    18251855<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18281858 <v:imagedata src="Magnetic%20Structures-I_files/image032.png" o:title=""/>
    18291859</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1830 src="Magnetic%20Structures-I_files/image017.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1860src="Magnetic%20Structures-I_files/image043.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18311861
    18321862<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    … …  
    18421872base.<o:p></o:p></span></b></p>
    18431873
    1844 <p class=MsoNormal><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1845 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>The
    1846 GSAS-II data window will display the results from k-SUBGROUPSMAG.<o:p></o:p></span></p>
    1847 
    1848 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1849  id="_x0000_i1053" type="#_x0000_t75" style='width:357.75pt;height:232.5pt;
    1850  visibility:visible;mso-wrap-style:square'>
    1851  <v:imagedata src="Magnetic%20Structures-I_files/image034.png" o:title=""/>
    1852 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=310
    1853 src="Magnetic%20Structures-I_files/image018.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
     1874<p class=MsoNormal>The GSAS-II data window will display the results from
     1875k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
     1876this file is located in the same location as the powder data and <span
     1877class=SpellE>cif</span> files used above were found. Do <b style='mso-bidi-font-weight:
     1878normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1879minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>File/Open
     1880Project</span></b> from the main menu to access it “<b style='mso-bidi-font-weight:
     1881normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1882minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
     1883<span class=SpellE>base.gpx</span></span></b>”).</p>
     1884
     1885<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1886 id="Picture_x0020_46" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;
     1887 height:253.5pt;visibility:visible;mso-wrap-style:square'>
     1888 <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
     1889</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=338
     1890src="Magnetic%20Structures-I_files/image047.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
    18541891
    18551892<p class=MsoNormal>The table shows all the magnetic space groups that are
    18561893possible starting with P n m <span class=GramE>a and</span> zero propagation
    1857 vector. Notice that it goes all the way to a triclinic P1 magnetic space group;
    1858 you probably will never need to go that far to find a suitable magnetic space
    1859 group. The ones marked ‘Keep’ have a possibly magnetic <span class=SpellE>Mn</span>
    1860 atom based on the magnetic site symmetries of the transformed atom positions
    1861 (there may be more than one). Each entry also shows the transformation matrix
    1862 in symbolic form and the necessary origin shift so that the new structure is
    1863 properly positioned to satisfy the new space group. The Try box is for you to
    1864 test the reflection indexing of each structure to be sure all the magnetic
    1865 peaks are included. Try each of the first 3 that are marked Keep (you may recognize
    1866 these from the Simple Magnetic Tutorial). As you select each one the powder
    1867 pattern will be replotted showing the allowed lines. For the 2<sup>nd</sup> <span
    1868 class=GramE>one ,</span> <span class=SpellE><b style='mso-bidi-font-weight:
    1869 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1870 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pn’ma</span></b></span><b
    1871 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1872 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1873 minor-latin'>’</span></b>, the plot shows all lines indexed (apart from the contaminant
    1874 peak at 15.69°2&#920;).</p>
    1875 
    1876 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1877  id="Picture_x0020_12" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:355.5pt;
    1878  height:290.25pt;visibility:visible;mso-wrap-style:square'>
    1879  <v:imagedata src="Magnetic%20Structures-I_files/image019.png" o:title=""/>
    1880 </v:shape><![endif]--><![if !vml]><img border=0 width=474 height=387
    1881 src="Magnetic%20Structures-I_files/image020.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1894vector; this is noted in the table heading. Notice that it goes all the way to
     1895a triclinic P1 magnetic space group; you probably will never need to go that
     1896far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
     1897possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
     1898symmetries of the transformed atom positions (there may be more than one). Each
     1899entry also shows the transformation matrix in symbolic form and the necessary
     1900origin shift so that the new structure is properly positioned to satisfy the
     1901new space group. The orthorhombic ones (1-18) are all transformed so the cell
     1902matches the parent; this is the default action. K-SUBGROUPSMAG returned these
     1903in the standard orthorhombic setting; GSAS-II reset these to match the parent. The
     1904Try box is for you to test the reflection indexing of each structure to be sure
     1905all the magnetic peaks are included. Try each of the first 3 that are marked
     1906Keep (you may recognize these from the Simple Magnetic tutorial). As you select
     1907each one the powder pattern will be replotted showing the allowed lines. For
     1908the 2<sup>nd</sup> <span class=GramE>one ,</span> <span class=SpellE><b
     1909style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1910mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1911minor-latin'>Pn’ma</span></b></span><b style='mso-bidi-font-weight:normal'><span
     1912style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1913mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>’</span></b>,
     1914the plot shows all lines indexed (apart from the contaminant peak at
     191515.69°2&#920;).</p>
     1916
     1917<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1918 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;
     1919 height:367.5pt;visibility:visible;mso-wrap-style:square'>
     1920 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
     1921</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
     1922src="Magnetic%20Structures-I_files/image051.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    18821923
    18831924<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
    … …  
    19011942<h3>Step 6. Select a magnetic phase</h3>
    19021943
    1903 <p class=MsoNormal>In the previous step we discovered two possible magnetic
    1904 structures that both indexed all the reflections in the powder pattern (in one
    1905 case even the contaminant line) and allowed the <span class=SpellE>Mn</span>
    1906 atom sites to have magnetic moments. We will see those next. Select the <b
    1907 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1908 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1909 minor-latin'>LaMnO3</span></b> phase from the GSAS-II data tree (under Phases).
    1910 The General tab is shown for this nuclear phase.</p>
    1911 
    1912 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1913  id="Picture_x0020_13" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:361.5pt;
    1914  height:235.5pt;visibility:visible;mso-wrap-style:square'>
    1915  <v:imagedata src="Magnetic%20Structures-I_files/image036.png" o:title=""/>
    1916 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=314
    1917 src="Magnetic%20Structures-I_files/image037.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1944<p class=MsoNormal>In the previous step we discovered two possible highest
     1945symmetry magnetic structures that both indexed all the reflections in the
     1946powder pattern (in one case even the contaminant line) and allowed the <span
     1947class=SpellE>Mn</span> atom sites to have magnetic moments. We will see those
     1948next. Select the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1949"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1950minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3</span></b> phase from the
     1951GSAS-II data tree (under Phases). The General tab is shown for this nuclear
     1952phase.</p>
     1953
     1954<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1955 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:359.25pt;
     1956 height:217.5pt;visibility:visible;mso-wrap-style:square'>
     1957 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
     1958</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=290
     1959src="Magnetic%20Structures-I_files/image055.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
    19181960
    19191961<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    19231965
    19241966<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1925  id="Picture_x0020_14" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:171pt;
    1926  height:2in;visibility:visible;mso-wrap-style:square'>
    1927  <v:imagedata src="Magnetic%20Structures-I_files/image038.png" o:title=""/>
    1928 </v:shape><![endif]--><![if !vml]><img border=0 width=228 height=192
    1929 src="Magnetic%20Structures-I_files/image039.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1967 id="Picture_x0020_49" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:207.75pt;
     1968 height:222.75pt;visibility:visible;mso-wrap-style:square'>
     1969 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
     1970</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
     1971src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
    19301972
    19311973<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
    1932 Unit Cells List (in my case just 2; yours may be more if you didn’t <span
    1933 class=SpellE>unKeep</span> all the lower symmetry ones). Select the 1<sup>st</sup>
     1974Unit Cells; for each you see the transformation and vector (occasionally two
     1975results will have the same space group but are different). Select the 1<sup>st</sup>
    19341976one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    19351977"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    … …  
    19381980
    19391981<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1940  id="Picture_x0020_15" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:262.5pt;
     1982 id="Picture_x0020_50" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:262.5pt;
    19411983 height:92.25pt;visibility:visible;mso-wrap-style:square'>
    1942  <v:imagedata src="Magnetic%20Structures-I_files/image040.png" o:title=""/>
     1984 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
    19431985</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    1944 src="Magnetic%20Structures-I_files/image041.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
    1945 
    1946 <p class=MsoNormal>This shows the magnetic atoms in this structure and allows
    1947 one to reject certain ones that are known to not be magnetic. If you press
    1948 Delete then this space group will be unmarked Keep in the Unit Cell List and
    1949 will not be available for a future selection. If you select No then nothing
    1950 will happen and you can find this space group in a subsequent try of Select
    1951 magnetic phase. This space group is the desired one; press <span class=GramE><b
     1986src="Magnetic%20Structures-I_files/image063.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
     1987
     1988<p class=MsoNormal>This shows the magnetic atoms in this structure and allows one
     1989to reject certain ones that are known to not be magnetic. If you press Delete
     1990then this space group will be unmarked Keep in the Unit Cell List and will not
     1991be available for a future selection. If you select No then nothing will happen
     1992and you can find this space group in a subsequent try of Select magnetic phase.
     1993This space group is the desired one; press <span class=GramE><b
    19521994style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19531995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    … …  
    19551997offering a new project file name (<b style='mso-bidi-font-weight:normal'><span
    19561998style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1957 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
    1958 class=SpellE>Mn</span> O3 mag_0.gpx</span></b>) for saving the project and
    1959 renaming it. It will be in the same directory as the original one (LaMnO3 <span
    1960 class=SpellE>base.gpx</span>). Press <b style='mso-bidi-font-weight:normal'><span
    1961 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1962 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>;
    1963 the new project will be opened to the General tab for magnetic phase just
    1964 created.</p>
     1999mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 mag_2.gpx</span></b>)
     2000for saving the project and renaming it. It will be in the same directory as the
     2001original one (LaMnO3 <span class=SpellE>base.gpx</span>). Press <b
     2002style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2003mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2004minor-latin'>Save</span></b>; the new project will be opened to the General tab
     2005for magnetic phase just created.</p>
    19652006
    19662007<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    19692010 <v:imagedata src="Magnetic%20Structures-I_files/image042.png" o:title=""/>
    19702011</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
    1971 src="Magnetic%20Structures-I_files/image043.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    1972 
    1973 <p class=MsoNormal>The phase is named with “mag_0” appended to the end, the
     2012src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2013
     2014<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
    19742015phase type is magnetic and there are magnetic spin operator selections part way
    19752016down the page. These are properly set for the chosen magnetic space group <span
    1976 class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”. You
    1977 also can see the <span class=SpellE>Lande</span>’ g factor can be changed if
    1978 needed and it only contains the <span class=SpellE>Mn</span> atom. Notice that
    1979 the base project is unchanged (and closed) in this process. That allows you to
    1980 go back to it to try another magnetic phase if necessary (in this case the <span
    1981 class=SpellE>Pnma</span> phase). First, let’s explore the <span class=SpellE>Pn’ma</span>’
    1982 magnetic structure.</p>
     2017class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”.
     2018You also can see the <span class=SpellE>Lande</span>’ g factor can be changed
     2019if needed and it only contains the <span class=SpellE>Mn</span> atom. Notice
     2020that the base project is unchanged (and closed) in this process. That allows
     2021you to go back to it to try another magnetic phase if necessary (in this case
     2022the <span class=SpellE>Pnma</span> phase). Also note that the k-SUBGROUPSMAG
     2023results table has been deleted from the Unit Cells List; this keeps you from inadvertently
     2024making a second magnetic phase in this project that would clash with the first
     2025one. Now, let’s explore the <span class=SpellE>Pn’ma</span>’ magnetic
     2026structure.</p>
    19832027
    19842028<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    19862030<h3>Step 7. Solving the magnetic structure</h3>
    19872031
    1988 <h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo7'><![if !supportLists]><span
     2032<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
    19892033style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
    19902034mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
    19912035style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    1992 </span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model<o:p></o:p></h4>
    1993 
    1994 <p class=MsoNormal>So now we have one or maybe two spin arrangements to
    1995 consider, <span class=SpellE>Pn’ma</span>’ and possibly <span class=SpellE>Pnma</span>,
    1996 but we do not know the magnetic moment components, <span class=SpellE>Mx</span>,
    1997 My &amp; <span class=SpellE>Mz</span>. However, since the 1<sup>st </sup>reflection
    1998 (the 010) is magnetic and strong, it is likely that the value of <span
    1999 class=GramE>My=</span>0. We can force this (to avoid refinement problems) by
    2000 making a ‘hold’ on its value. Select the <b style='mso-bidi-font-weight:normal'><span
    2001 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2002 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
    2003 item from the GSAS-II tree; it will show the constraints generated when the
    2004 magnetic phase was made<o:p></o:p></p>
     2036</span></span></span><![endif]>Test the <span class=SpellE>Pn’ma</span>’ model</h4>
     2037
     2038<p class=MsoNormal>So now we have a spin arrangement to consider, <span
     2039class=SpellE>Pn’ma</span>’, but we do not know the magnetic moment components, <span
     2040class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>. However, since
     2041the 1<sup>st </sup>reflection (the 010) is magnetic and strong, it is likely
     2042that the value of <span class=GramE>My=</span>0. We can force this (to avoid
     2043refinement problems) by making a ‘hold’ on its value. Select the <b
     2044style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2045mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2046minor-latin'>Constraints</span></b> item from the GSAS-II tree; it will show
     2047the constraints generated when the magnetic phase was made</p>
    20052048
    20062049<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    20072050
    20082051<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2009  id="Picture_x0020_35" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:361.5pt;
    2010  height:210.75pt;visibility:visible;mso-wrap-style:square'>
    2011  <v:imagedata src="Magnetic%20Structures-I_files/image044.png" o:title=""/>
    2012 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=281
    2013 src="Magnetic%20Structures-I_files/image045.gif" v:shapes="Picture_x0020_35"><![endif]></span></p>
     2052 id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:361.5pt;
     2053 height:166.5pt;visibility:visible;mso-wrap-style:square'>
     2054 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
     2055</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=222
     2056src="Magnetic%20Structures-I_files/image069.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
    20142057
    20152058<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
    … …  
    20192062style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20202063mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2021 minor-latin'>Add hold</span></b>; a Hold phase variable window will appear<o:p></o:p></p>
     2064minor-latin'>Add hold</span></b>; a Hold phase variable window will appear</p>
    20222065
    20232066<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    20262069 <v:imagedata src="Magnetic%20Structures-I_files/image046.png" o:title=""/>
    20272070</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2028 src="Magnetic%20Structures-I_files/image047.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2071src="Magnetic%20Structures-I_files/image071.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20292072
    20302073<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
    … …  
    20362079 <v:imagedata src="Magnetic%20Structures-I_files/image048.png" o:title=""/>
    20372080</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2038 src="Magnetic%20Structures-I_files/image049.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2081src="Magnetic%20Structures-I_files/image073.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20392082
    20402083<p class=MsoNormal>Select the entry and press OK; the constraint window will
    … …  
    20422085
    20432086<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2044  id="Picture_x0020_36" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:363.75pt;
    2045  height:252.75pt;visibility:visible;mso-wrap-style:square'>
    2046  <v:imagedata src="Magnetic%20Structures-I_files/image050.png" o:title=""/>
    2047 </v:shape><![endif]--><![if !vml]><img border=0 width=485 height=337
    2048 src="Magnetic%20Structures-I_files/image051.gif" v:shapes="Picture_x0020_36"><![endif]></span></p>
     2087 id="Picture_x0020_52" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:5in;
     2088 height:165.75pt;visibility:visible;mso-wrap-style:square'>
     2089 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
     2090</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=221
     2091src="Magnetic%20Structures-I_files/image077.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
    20492092
    20502093<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
    20512094normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20522095minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La
    2053 <span class=SpellE>Mn</span> O3 mag_0</span></b> and the <b style='mso-bidi-font-weight:
     2096<span class=SpellE>Mn</span> O3 mag_2</span></b> and the <b style='mso-bidi-font-weight:
    20542097normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    20552098minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    2056 tab; you should see<o:p></o:p></p>
     2099tab; you should see</p>
    20572100
    20582101<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    20612104 <v:imagedata src="Magnetic%20Structures-I_files/image052.png" o:title=""/>
    20622105</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=107
    2063 src="Magnetic%20Structures-I_files/image053.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2106src="Magnetic%20Structures-I_files/image079.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    20642107
    20652108<p class=MsoNormal>The least squares will not begin a refinement of <span
    … …  
    20722115mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    20732116minor-latin'>Calculate/Refine</span></b>; the refinement will quickly converge
    2074 to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like<o:p></o:p></p>
     2117to <span class=SpellE>Rwp</span> ~14% and the powder plot will look like</p>
    20752118
    20762119<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    20792122 <v:imagedata src="Magnetic%20Structures-I_files/image054.png" o:title=""/>
    20802123</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
    2081 src="Magnetic%20Structures-I_files/image055.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2124src="Magnetic%20Structures-I_files/image081.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    20822125
    20832126<p class=MsoNormal>There does not appear to be any calculated magnetic
    2084 intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
    2085 shows that some intensity was obtained, but clearly not enough.<o:p></o:p></p>
     2127intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern shows
     2128that some intensity was obtained, but clearly not enough.</p>
    20862129
    20872130<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    20902133 <v:imagedata src="Magnetic%20Structures-I_files/image056.png" o:title=""/>
    20912134</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
    2092 src="Magnetic%20Structures-I_files/image057.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2135src="Magnetic%20Structures-I_files/image083.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    20932136
    20942137<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
    … …  
    21002143mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
    21012144The residual will drop considerably to <span class=SpellE>Rwp</span> ~8.7% and
    2102 the low angle portion will show a much better fit.<o:p></o:p></p>
     2145the low angle portion will show a much better fit.</p>
    21032146
    21042147<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    21072150 <v:imagedata src="Magnetic%20Structures-I_files/image058.png" o:title=""/>
    21082151</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
    2109 src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2152src="Magnetic%20Structures-I_files/image085.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    21102153
    21112154<p class=MsoNormal>This appears to be a reasonable solution; a more complete
    … …  
    21162159the project.</p>
    21172160
    2118 <h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo7'><![if !supportLists]><span
     2161<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l3 level1 lfo8'><![if !supportLists]><span
    21192162style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:major-latin;
    21202163mso-bidi-font-family:Cambria;mso-bidi-theme-font:major-latin'><span
    21212164style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;
    2122 </span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model<o:p></o:p></h4>
     2165</span></span></span><![endif]>Test the <span class=SpellE>Pnma</span> model</h4>
    21232166
    21242167<p class=MsoNormal>Now reopen the original <b style='mso-bidi-font-weight:normal'><span
    … …  
    21292172mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    21302173minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase from the
    2131 GSAS-II tree; the General tab will be shown<o:p></o:p></p>
     2174GSAS-II tree; the General tab will be shown</p>
    21322175
    21332176<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    21362179 <v:imagedata src="Magnetic%20Structures-I_files/image060.png" o:title=""/>
    21372180</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
    2138 src="Magnetic%20Structures-I_files/image061.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    2139 
    2140 <p class=MsoNormal>Do Compute/Select magnetic phase; the magnetic phase
    2141 selection box will show again</p>
    2142 
    2143 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2144  id="Picture_x0020_27" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:171pt;
    2145  height:2in;visibility:visible;mso-wrap-style:square'>
    2146  <v:imagedata src="Magnetic%20Structures-I_files/image038.png" o:title=""/>
    2147 </v:shape><![endif]--><![if !vml]><img border=0 width=228 height=192
    2148 src="Magnetic%20Structures-I_files/image039.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    2149 
    2150 <p class=MsoNormal>This time select the second choice “<span class=SpellE>Pnma</span>;
    2151 (<span class=SpellE>a<span class=GramE>,b,c</span></span>) + (0,0,0)” and press
    2152 OK. A new popup dialog will appear</p>
    2153 
    2154 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2155  id="Picture_x0020_28" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:262.5pt;
     2181src="Magnetic%20Structures-I_files/image087.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2182
     2183<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     2184style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2185mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
     2186magnetic phase</span></b>; the magnetic phase selection box will show again</p>
     2187
     2188<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2189 id="Picture_x0020_54" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:207.75pt;
     2190 height:222.75pt;visibility:visible;mso-wrap-style:square'>
     2191 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
     2192</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
     2193src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
     2194
     2195<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
     2196normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2197minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>(8)
     2198<span class=SpellE>Pnma</span>; (<span class=SpellE>a<span class=GramE>,b,c</span></span>)
     2199+ (0,0,0)</span></b>” and press <b style='mso-bidi-font-weight:normal'><span
     2200style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2201mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
     2202A new popup dialog will appear</p>
     2203
     2204<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2205 id="Picture_x0020_55" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:262.5pt;
    21562206 height:92.25pt;visibility:visible;mso-wrap-style:square'>
    2157  <v:imagedata src="Magnetic%20Structures-I_files/image062.png" o:title=""/>
     2207 <v:imagedata src="Magnetic%20Structures-I_files/image115.png" o:title=""/>
    21582208</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    2159 src="Magnetic%20Structures-I_files/image063.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2209src="Magnetic%20Structures-I_files/image116.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    21602210
    21612211<p class=MsoNormal>Press <span class=GramE>Yes</span> to select this choice; a
    2162 File dialog will appear with a new project name for this magnet model. Press
    2163 Save to select it; the projects will be exchanged opening the new magnetic one
     2212File dialog will appear with a new project name for this magnet model (<b
     2213style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2214mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2215minor-latin'>LaMnO3 mag_8.gpx</span></b>). Press <b style='mso-bidi-font-weight:
     2216normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2217minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
     2218to select it; the projects will be exchanged opening the new magnetic one
    21642219showing the <span class=SpellE>Pnma</span> magnetic phase</p>
    21652220
    … …  
    21692224 <v:imagedata src="Magnetic%20Structures-I_files/image064.png" o:title=""/>
    21702225</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
    2171 src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2226src="Magnetic%20Structures-I_files/image117.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    21722227
    21732228<p class=MsoNormal>This time all the spin operators are “black”. Select the
    … …  
    21792234 <v:imagedata src="Magnetic%20Structures-I_files/image066.png" o:title=""/>
    21802235</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
    2181 src="Magnetic%20Structures-I_files/image067.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2236src="Magnetic%20Structures-I_files/image118.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    21822237
    21832238<p class=MsoNormal>Again, one can make the same argument that since the 010
    … …  
    22002255refinement. It converges to <span class=SpellE>Rwp</span> ~14%; about the same
    22012256as the <span class=SpellE>Pn’ma</span>’ model at the same step. The low angle
    2202 portion of the powder pattern shows<o:p></o:p></p>
     2257portion of the powder pattern shows</p>
    22032258
    22042259<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    22072262 <v:imagedata src="Magnetic%20Structures-I_files/image068.png" o:title=""/>
    22082263</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
    2209 src="Magnetic%20Structures-I_files/image069.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2264src="Magnetic%20Structures-I_files/image119.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
    22102265
    22112266<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
    … …  
    22232278examine a slightly higher angle region (30-55°2&#920;) and compare it with the
    22242279same region for the plot for the <span class=SpellE>Pn’ma</span>’ model (you’ll
    2225 need2 instances of GSAS-II running to do this)<o:p></o:p></p>
    2226 
    2227 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2228  id="Picture_x0020_37" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:353.25pt;
    2229  height:120.75pt;visibility:visible;mso-wrap-style:square'>
     2280need2 instances of GSAS-II running to do this)</p>
     2281
     2282<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2283 id="Picture_x0020_37" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:5in;
     2284 height:123pt;visibility:visible;mso-wrap-style:square'>
    22302285 <v:imagedata src="Magnetic%20Structures-I_files/image070.png" o:title=""/>
    2231 </v:shape><![endif]--><![if !vml]><img border=0 width=471 height=161
    2232 src="Magnetic%20Structures-I_files/image071.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
    2233 
    2234 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2235  id="Picture_x0020_38" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:357pt;
    2236  height:113.25pt;visibility:visible;mso-wrap-style:square'>
     2286</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
     2287src="Magnetic%20Structures-I_files/image120.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2288
     2289<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2290 id="Picture_x0020_38" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:358.5pt;
     2291 height:114pt;visibility:visible;mso-wrap-style:square'>
    22372292 <v:imagedata src="Magnetic%20Structures-I_files/image072.png" o:title=""/>
    2238 </v:shape><![endif]--><![if !vml]><img border=0 width=476 height=151
    2239 src="Magnetic%20Structures-I_files/image073.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2293</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
     2294src="Magnetic%20Structures-I_files/image121.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
    22402295
    22412296<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
    … …  
    22462301the peak at ~15.69°2&#920;, so it is most likely to be from a minor
    22472302contaminating phase; we can either ignore it or exclude it in the final
    2248 refinements.<o:p></o:p></p>
     2303refinements.</p>
    22492304
    22502305<h3>Step 8. Complete refinement of the <span class=SpellE>Pn’ma</span>’ model
    2251 for LaMnO<sub>3</sub><o:p></o:p></h3>
     2306for LaMnO<sub>3</sub></h3>
    22522307
    22532308<p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
    22542309style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    22552310mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
    2256 class=SpellE>Mn</span> O3 mag_0.gpx</span></b> project file which should have
     2311class=SpellE>Mn</span> O3 mag_2.gpx</span></b> project file which should have
    22572312the <span class=SpellE>Pn’ma</span>’ model for the magnetic structure, and look
    2258 at the powder pattern to decide how to proceed to complete the refinement.<o:p></o:p></p>
     2313at the powder pattern to decide how to proceed to complete the refinement.</p>
    22592314
    22602315<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    22632318 <v:imagedata src="Magnetic%20Structures-I_files/image074.png" o:title=""/>
    22642319</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
    2265 src="Magnetic%20Structures-I_files/image075.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2320src="Magnetic%20Structures-I_files/image122.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
    22662321
    22672322<p class=MsoNormal>Looking at the plot, it would seem that the lattice
    … …  
    22792334style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22802335mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2281 minor-latin'>Sample Parameters</span></b> for the PWDR entry<o:p></o:p></p>
     2336minor-latin'>Sample Parameters</span></b> for the PWDR entry</p>
    22822337
    22832338<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    22862341 <v:imagedata src="Magnetic%20Structures-I_files/image076.png" o:title=""/>
    22872342</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
    2288 src="Magnetic%20Structures-I_files/image077.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2343src="Magnetic%20Structures-I_files/image123.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    22892344
    22902345<p class=MsoNormal>Since the scan covers a very wide range in 2<span
    … …  
    23152370until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
    23162371change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
    2317 ~6.6% with a nice clean plot<o:p></o:p></p>
     2372~6.6% with a nice clean plot</p>
    23182373
    23192374<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    23222377 <v:imagedata src="Magnetic%20Structures-I_files/image078.png" o:title=""/>
    23232378</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
    2324 src="Magnetic%20Structures-I_files/image079.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2379src="Magnetic%20Structures-I_files/image124.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    23252380
    23262381<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
    … …  
    23302385style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23312386mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2332 minor-latin'>La <span class=SpellE>Mn</span> O3</span></b> phase, double click
    2333 the refine column heading and select <b style='mso-bidi-font-weight:normal'><span
    2334 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2335 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
    2336 &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2387minor-latin'>LaMnO3</span></b> phase, double click the refine column heading
     2388and select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2389"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2390minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b> &amp; <b
     2391style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23372392mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    23382393minor-latin'>U.</span></b> This will add these parameters as allowed by
    … …  
    23422397tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23432398mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2344 minor-latin'>La <span class=SpellE>Mn</span> O3 mag_0</span></b> and double
     2399minor-latin'>La <span class=SpellE>Mn</span> O3 mag_2</span></b> and double
    23452400click the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
    23462401style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    … …  
    23732428 <v:imagedata src="Magnetic%20Structures-I_files/image080.png" o:title=""/>
    23742429</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
    2375 src="Magnetic%20Structures-I_files/image081.gif" v:shapes="Picture_x0020_42"><![endif]></span><o:p></o:p></p>
    2376 
    2377 <p class=MsoNormal>This curve shows a couple of peaks which are from some contaminating
    2378 phase, but otherwise the fluctuations are mostly within 2<span
     2430src="Magnetic%20Structures-I_files/image125.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2431
     2432<p class=MsoNormal>This curve shows a couple of peaks which are from some
     2433contaminating phase, but otherwise the fluctuations are mostly within 2<span
    23792434style='font-family:Symbol'>s</span> of zero. Finally examine the magnetic
    23802435moment components of the <span class=SpellE>Mn</span> atom; <span class=SpellE><b
    … …  
    23922447minor-latin'>1::AMz:0</span></b> parameter so that it stays at zero. Repeat the
    23932448refinement; the residual is unchanged showing that setting <span class=SpellE>Mz</span>=0
    2394 was a valid assumption.<o:p></o:p></p>
    2395 
    2396 <h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub><o:p></o:p></h3>
     2449was a valid assumption.</p>
     2450
     2451<h3>Step 9. Draw the magnetic structure of LaMnO<sub>3</sub></h3>
    23972452
    23982453<p class=MsoNormal>To draw the magnetic structure select the <b
    … …  
    24002455mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    24012456minor-latin'>Draw Atoms</span></b> tab for the magnetic phase. The table will
    2402 have a single line matching that of the Atoms table with a few extra columns.<o:p></o:p></p>
     2457have a single line matching that of the Atoms table with a few extra columns.</p>
    24032458
    24042459<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    24072462 <v:imagedata src="Magnetic%20Structures-I_files/image082.png" o:title=""/>
    24082463</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
    2409 src="Magnetic%20Structures-I_files/image083.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2464src="Magnetic%20Structures-I_files/image126.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    24102465
    24112466<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
    … …  
    24162471mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    24172472minor-latin'> Figure/Fill unit cell</span></b>. The table will show additional
    2418 entries<o:p></o:p></p>
     2473entries</p>
    24192474
    24202475<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    24232478 <v:imagedata src="Magnetic%20Structures-I_files/image084.png" o:title=""/>
    24242479</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=186
    2425 src="Magnetic%20Structures-I_files/image085.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2480src="Magnetic%20Structures-I_files/image127.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    24262481
    24272482<p class=MsoNormal>The plot will show the unit cell contents of <span
    … …  
    24292484in layers along the b-axis with the <span class=GramE>moments</span>
    24302485antiparallel from one layer to the next. Some are red indicating that a spin
    2431 inversion operation was applied for that atom moment.<o:p></o:p></p>
     2486inversion operation was applied for that atom moment.</p>
    24322487
    24332488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    24362491 <v:imagedata src="Magnetic%20Structures-I_files/image086.png" o:title=""/>
    24372492</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2438 src="Magnetic%20Structures-I_files/image087.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2493src="Magnetic%20Structures-I_files/image128.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
    24392494
    24402495<p class=MsoNormal>This completes this tutorial; you can save the project if
    … …  
    24462501is zero and k-SUBGROUPSMAG will suggest 4 possible magnetic space groups for <span
    24472502class=SpellE>Pbnm</span> (a nonstandard variant of <span class=SpellE>Pnma</span>)
    2448 which have an even number of spin inversions. There is no distinction based on
    2449 reflection extinctions, so all 4 must be tested as shown in the Simple Magnetic
    2450 Structures tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
    2451 magnetic structure is the best one.<o:p></o:p></p>
     2503which have an even number of spin inversions. Again, if k-SUBGROUPSMAG is
     2504unavailable, you can find the result in <b style='mso-bidi-font-weight:normal'><span
     2505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2506mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
     2507class=SpellE>base.gpx</span></span></b>. There is no distinction based on reflection
     2508extinctions, so all 4 must be tested as shown in the Simple Magnetic Structures
     2509tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
     2510magnetic structure is the best one.</p>
    24522511
    24532512<p class=MsoNormal><o:p>&nbsp;</o:p></p>

  • Tutorials/Magnetic-I/Magnetic Structures-I_files/filelist.xml

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  • Tutorials/Magnetic-I/Magnetic Structures-I_files/props083.xml

    r3611 r3624  
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