Changeset 3723 for Tutorials/Magnetic-I


Ignore:
Timestamp:
Nov 7, 2018 10:24:52 AM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-I
Files:
46 added
57 deleted
29 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/Magnetic-I/Magnetic Structures-I.htm

    r3688 r3723  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>11</o:Revision>
    26   <o:TotalTime>693</o:TotalTime>
     25  <o:Revision>13</o:Revision>
     26  <o:TotalTime>743</o:TotalTime>
    2727  <o:Created>2018-09-18T19:55:00Z</o:Created>
    28   <o:LastSaved>2018-10-22T15:38:00Z</o:LastSaved>
     28  <o:LastSaved>2018-11-07T16:21:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>3326</o:Words>
    31   <o:Characters>18963</o:Characters>
    32   <o:Lines>158</o:Lines>
    33   <o:Paragraphs>44</o:Paragraphs>
    34   <o:CharactersWithSpaces>22245</o:CharactersWithSpaces>
     30  <o:Words>3398</o:Words>
     31  <o:Characters>19373</o:Characters>
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     33  <o:Paragraphs>45</o:Paragraphs>
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    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
     
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    14271427text-underline:none'>Perez-Mato, JM; <span class=SpellE>Gallego</span>, SV; <span
    14281428class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and <span
    1429 class=SpellE>Aroyo</span>, MI<br>
    1430 <i>J. of Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
    1431 to determine magnetic crystal structures. If you have not done so already, you
    1432 may wish to do the Simple Magnetic Structures tutorial first as it contains
    1433 some background information that will not be covered here. To make this work,
    1434 your computer must have an internet connection for GSAS-II to access this site.
    1435 (We will supply the project file that results after k-SUBGROUPSMAG is called in
    1436 case you lack internet access)</p>
     1429class=SpellE>Aroyo</span>, MI <i>J. of Phys.: <span class=SpellE>Condens</span>
     1430Matter</i> (2016), <b>28</b>:28601</span></a>) to determine magnetic crystal
     1431structures. If you have not done so already, you may wish to do the Simple
     1432Magnetic Structures tutorial first as it contains some background information
     1433that will not be covered here. To make this work, your computer must have an
     1434internet connection for GSAS-II to access this site. (We will supply the
     1435project file that results after k-SUBGROUPSMAG is called in case you lack
     1436internet access)</p>
    14371437
    14381438<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    14391439
    1440 <p class=MsoNormal><span class=GramE>k-SUBGROUPSMAG</span> operates by starting
    1441 with the grey group for the parent chemical structure (e.g. Pnma1’) and any
    1442 propagation vector (k-vector) by removing symmetry operators to generate
    1443 magnetic space subgroups. The remaining operators in each case are identified
    1444 with a standard setting of the known magnetic BNS space groups (2<sup>nd</sup>
    1445 setting with inversion at the origin as needed). It generally doesn’t stop
    1446 until the lowest possible symmetry (triclinic) is reached; there can be more
    1447 than 100 of these possible subgroups. For each one, the magnetic space group
    1448 symbol, lattice transformation matrix and any required translation of the
    1449 original coordinates is returned in a table of the results. In GSAS-II, the
     1440<p class=MsoNormal>Starting with the grey group for the parent chemical
     1441structure (e.g. Pnma1’) and any propagation vector (k-vector), k-SUBGROUPSMAG
     1442operates by removing symmetry operators to generate magnetic space subgroups.
     1443The remaining operators in each case are identified with a standard setting of
     1444the known magnetic BNS space groups (2<sup>nd</sup> setting with inversion at
     1445the origin as needed). It generally doesn’t stop until the lowest possible
     1446symmetry (triclinic) is reached; there can be more than 100 of these possible
     1447subgroups. For each one, the magnetic space group symbol, lattice
     1448transformation matrix and any required translation of the original coordinates is
     1449returned in a table of the results. In GSAS-II, a special version of the
    14501450k-SUBGROUPSMAG web page is called with the parent chemical space group
    1451 operations, your selected k-vectors and some option flags. The returned web
    1452 page is parsed by GSAS-II to extract the generated magnetic space groups,
    1453 transformation matrices and origin shift vector. If the resulting space group
    1454 is orthorhombic, GSAS-II will by default transform the standard setting to a
    1455 setting where the unit cell axes orientation is preserved vs the chemical cell.
    1456 GSAS-II will also optionally examine the magnetic atom positions to determine
    1457 if any or all can carry a nonzero moment, flagging those space groups with
    1458 atoms that can. This simplifies the search for a correct description of the
    1459 magnetic structure.</p>
     1451operations, your selected k-vectors and some option flags. It return an html file
     1452containing a table which is parsed by GSAS-II to extract the generated magnetic
     1453space groups, transformation matrices, origin shift vector, conjugacy classes
     1454(if any) and super group lists. If the resulting space group is orthorhombic,
     1455GSAS-II will by default transform the standard setting to a setting where the
     1456unit cell axes orientation is preserved vs the chemical cell. GSAS-II will also
     1457optionally examine the magnetic atom positions to determine if any or all can
     1458carry a nonzero moment, flagging those space groups with atoms that can. This
     1459simplifies the search for a correct description of the magnetic structure.</p>
    14601460
    14611461<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    15351535the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15361536mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1537 minor-latin'>CaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
     1537minor-latin'>LaMnO3_50K.gsas</span></b><span style='font-family:"Calibri",sans-serif;
    15381538mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15391539minor-latin'> data</span> file in the first dialog and press <b
     
    15591559style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15601560mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1561 minor-latin'>BT1_Cu300.inst</span></b>; you may have to change the file type in
     1561minor-latin'>BT1_Cu311.inst</span></b>; you may have to change the file type in
    15621562the file selection Dialog box to <b style='mso-bidi-font-weight:normal'><span
    15631563style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    15921592 <v:imagedata src="Magnetic%20Structures-I_files/image001.png" o:title=""/>
    15931593</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
    1594 src="Magnetic%20Structures-I_files/image003.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
     1594src="Magnetic%20Structures-I_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
    15951595
    15961596<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     
    16001600 id="Picture_x0020_2" o:spid="_x0000_i1062" type="#_x0000_t75" style='width:5in;
    16011601 height:368.25pt;visibility:visible;mso-wrap-style:square'>
    1602  <v:imagedata src="Magnetic%20Structures-I_files/image004.png" o:title=""/>
     1602 <v:imagedata src="Magnetic%20Structures-I_files/image003.png" o:title=""/>
    16031603</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    1604 src="Magnetic%20Structures-I_files/image005.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1604src="Magnetic%20Structures-I_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    16051605
    16061606<h3>Step 2: Select Limits </h3>
     
    16411641 id="Picture_x0020_3" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:358.5pt;
    16421642 height:367.5pt;visibility:visible;mso-wrap-style:square'>
    1643  <v:imagedata src="Magnetic%20Structures-I_files/image008.png" o:title=""/>
     1643 <v:imagedata src="Magnetic%20Structures-I_files/image005.png" o:title=""/>
    16441644</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
    1645 src="Magnetic%20Structures-I_files/image007.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1645src="Magnetic%20Structures-I_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    16461646
    16471647<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
     
    16621662minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    16631663mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
    1664 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> menu
    1665 entry to open this page and downloaded the exercise files (recommended), then
    1666 the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1664style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     1665menu entry to open this page and downloaded the exercise files (recommended),
     1666then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    16671667"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    16681668Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
     
    17101710 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:283.5pt;height:227.25pt;
    17111711 visibility:visible;mso-wrap-style:square'>
    1712  <v:imagedata src="Magnetic%20Structures-I_files/image012.png" o:title=""/>
     1712 <v:imagedata src="Magnetic%20Structures-I_files/image007.png" o:title=""/>
    17131713</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
    1714 src="Magnetic%20Structures-I_files/image009.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1714src="Magnetic%20Structures-I_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    17151715
    17161716<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
     
    17241724 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:343.5pt;height:219pt;
    17251725 visibility:visible;mso-wrap-style:square'>
    1726  <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
     1726 <v:imagedata src="Magnetic%20Structures-I_files/image009.png" o:title=""/>
    17271727</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
    1728 src="Magnetic%20Structures-I_files/image013.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1728src="Magnetic%20Structures-I_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    17291729
    17301730<h3>Step 4. Check powder pattern indexing</h3>
    17311731
    17321732<p class=MsoNormal>Here the objective is to determine how the reflection
    1733 positions generated from the chemical (“nuclear”) crystal structure lattice
    1734 match up with the peaks observed for this antiferromagnet. </p>
     1733positions generated from the chemical (“nuclear”) crystal structure lattice match
     1734up with the peaks observed for this antiferromagnet. </p>
    17351735
    17361736<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
     
    17471747 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
    17481748</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
    1749 src="Magnetic%20Structures-I_files/image019.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1749src="Magnetic%20Structures-I_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17501750
    17511751<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    17791779 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:342pt;height:122.25pt;
    17801780 visibility:visible;mso-wrap-style:square'>
    1781  <v:imagedata src="Magnetic%20Structures-I_files/image018.png" o:title=""/>
     1781 <v:imagedata src="Magnetic%20Structures-I_files/image013.png" o:title=""/>
    17821782</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
    1783 src="Magnetic%20Structures-I_files/image021.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
     1783src="Magnetic%20Structures-I_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
    17841784showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
    17851785class=SpellE>cif</span> file and the powder pattern will change showing the
     
    17941794 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:279.75pt;
    17951795 visibility:visible;mso-wrap-style:square'>
    1796  <v:imagedata src="Magnetic%20Structures-I_files/image028.png" o:title=""/>
     1796 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
    17971797</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
    1798 src="Magnetic%20Structures-I_files/image022.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1798src="Magnetic%20Structures-I_files/image016.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    17991799
    18001800<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
     
    18241824
    18251825<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1826  id="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;height:225.75pt;
    1827  visibility:visible;mso-wrap-style:square'>
    1828  <v:imagedata src="Magnetic%20Structures-I_files/image023.png" o:title=""/>
     1826 id="Picture_x0020_9" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;
     1827 height:225.75pt;visibility:visible;mso-wrap-style:square'>
     1828 <v:imagedata src="Magnetic%20Structures-I_files/image017.png" o:title=""/>
    18291829</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
    1830 src="Magnetic%20Structures-I_files/image024.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
     1830src="Magnetic%20Structures-I_files/image018.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    18311831
    18321832<p class=MsoNormal>These are the controls for running the Bilbao routine. The
     
    18501850 id="Picture_x0020_16" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:357.75pt;
    18511851 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    1852  <v:imagedata src="Magnetic%20Structures-I_files/image032.png" o:title=""/>
     1852 <v:imagedata src="Magnetic%20Structures-I_files/image019.png" o:title=""/>
    18531853</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1854 src="Magnetic%20Structures-I_files/image025.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1854src="Magnetic%20Structures-I_files/image020.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18551855
    18561856<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    18781878
    18791879<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1880  id="Picture_x0020_11" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:5in;
    1881  height:212.25pt;visibility:visible;mso-wrap-style:square'>
    1882  <v:imagedata src="Magnetic%20Structures-I_files/image051.png" o:title=""/>
    1883 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=283
    1884 src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1880 id="_x0000_i1053" type="#_x0000_t75" style='width:357.75pt;height:240.75pt;
     1881 visibility:visible;mso-wrap-style:square'>
     1882 <v:imagedata src="Magnetic%20Structures-I_files/image021.png" o:title=""/>
     1883</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=321
     1884src="Magnetic%20Structures-I_files/image022.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
    18851885
    18861886<p class=MsoNormal>The table shows all the magnetic space groups that are
    18871887possible starting with P n m <span class=GramE>a and</span> zero propagation
    1888 vector; this is noted in the table heading. Notice that it goes all the way to a
    1889 triclinic P1 magnetic space group; you probably will never need to go that far
    1890 to find a suitable magnetic space group. The ones marked ‘Keep’ have a possibly
    1891 magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
     1888vector; this is noted in the table heading. Notice that it goes all the way to
     1889a triclinic P1 magnetic space group; you probably will never need to go that
     1890far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
     1891possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
    18921892symmetries of the transformed atom positions (there may be more than one). The <span
    18931893class=SpellE>Uniq</span> column indicates how many unique <span class=SpellE>Mn</span>
     
    18951895with the smallest number of magnetic sites. Each entry also shows the
    18961896transformation matrix in symbolic form and the necessary origin shift so that
    1897 the new structure is properly positioned to satisfy the new space group. The
    1898 orthorhombic ones (1-18) are all transformed so the cell matches the parent;
    1899 this is the default action. K-SUBGROUPSMAG returned these in the standard
    1900 orthorhombic setting; GSAS-II reset these to match the parent. The <b
    1901 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1902 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1903 minor-latin'>Try</span></b> box is for you to test the reflection indexing of
    1904 each structure to be sure all the magnetic peaks are included. Try each of the
    1905 first 3 that are marked Keep (you may recognize these from the Simple Magnetic
    1906 tutorial). As you select each one the powder pattern will be replotted showing
    1907 the allowed lines. For the 2<sup>nd</sup> <span class=GramE>one ,</span> <span
    1908 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1909 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1910 minor-latin;mso-bidi-theme-font:minor-latin'>Pn’ma</span></b></span><b
     1897the new structure is properly positioned to satisfy the new space group. <span
     1898class=SpellE><span class=GramE>nConj</span></span> indicates how many other
     1899magnetic space groups are members of the conjugate class (in this case only 1
     1900for every space group) and <span class=SpellE>nSup</span> shows how many super
     1901groups there are for each space group. Those with only one may have just the
     1902parent space group as their super group; these are the “maximal” subgroups
     1903resulting from the loss of just a single symmetry generator. The orthorhombic
     1904ones (1-24) are all transformed so the cell matches the parent; this is the
     1905default action. K-SUBGROUPSMAG returned these in the standard orthorhombic
     1906setting; GSAS-II reset these to match the parent. The <b style='mso-bidi-font-weight:
     1907normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1908minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Try</span></b>
     1909box is for you to test the reflection indexing of each structure to be sure all
     1910the magnetic peaks are included. Try each of the first 3 that are marked Keep
     1911(you may recognize these from the Simple Magnetic tutorial). As you select each
     1912one the powder pattern will be replotted showing the allowed lines. For the 2<sup>nd</sup>
     1913one, <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1914style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1915mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Pn’ma</span></b></span><b
    19111916style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19121917mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    19171922 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;
    19181923 height:367.5pt;visibility:visible;mso-wrap-style:square'>
    1919  <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
     1924 <v:imagedata src="Magnetic%20Structures-I_files/image023.png" o:title=""/>
    19201925</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
    1921 src="Magnetic%20Structures-I_files/image027.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
     1926src="Magnetic%20Structures-I_files/image024.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    19221927
    19231928<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
     
    19321937style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19331938mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1934 minor-latin'>Keep</span></b></span>” the other choices so they don’t appear in
    1935 a later step where you select the magnetic phase. Now do a <b style='mso-bidi-font-weight:
    1936 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1937 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save
    1938 project</span></b>; that will save your choices for later (there should be at
    1939 least two).</p>
     1939minor-latin'>Keep</span></b></span>” the other 2 choices so they don’t appear
     1940in a later step where you select the magnetic phase. Now do a <b
     1941style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1942mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1943minor-latin'>Save project</span></b>; that will save your choices for later
     1944(there should be at least two).</p>
    19401945
    19411946<h3>Step 6. Select a magnetic phase</h3>
     
    19541959 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
    19551960 height:217.5pt;visibility:visible;mso-wrap-style:square'>
    1956  <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
     1961 <v:imagedata src="Magnetic%20Structures-I_files/image025.png" o:title=""/>
    19571962</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=290
    1958 src="Magnetic%20Structures-I_files/image029.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
     1963src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
    19591964
    19601965<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    19661971 id="Picture_x0020_49" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:207.75pt;
    19671972 height:222.75pt;visibility:visible;mso-wrap-style:square'>
    1968  <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
     1973 <v:imagedata src="Magnetic%20Structures-I_files/image027.png" o:title=""/>
    19691974</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    1970 src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
     1975src="Magnetic%20Structures-I_files/image028.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
    19711976
    19721977<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
    1973 Unit Cells; for each you see the transformation and vector (occasionally two
    1974 results will have the same space group but are different). Select the 1<sup>st</sup>
    1975 one and press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1976 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1977 minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>; a new popup dialog
    1978 will appear.</p>
     1978Unit Cells table; for each you see the transformation and vector (occasionally
     1979two results will have the same space group but have different vectors). Select
     1980the 1<sup>st</sup> one and press <b style='mso-bidi-font-weight:normal'><span
     1981style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1982mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
     1983a new popup dialog will appear.</p>
    19791984
    19801985<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    19811986 id="Picture_x0020_50" o:spid="_x0000_i1049" type="#_x0000_t75" style='width:262.5pt;
    19821987 height:92.25pt;visibility:visible;mso-wrap-style:square'>
    1983  <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
     1988 <v:imagedata src="Magnetic%20Structures-I_files/image029.png" o:title=""/>
    19841989</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    1985 src="Magnetic%20Structures-I_files/image031.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
     1990src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
    19861991
    19871992<p class=MsoNormal>This shows the magnetic atoms in this structure and allows
    1988 one to reject certain ones that are known to not be magnetic. If you press
    1989 Delete then this space group will be unmarked Keep in the Unit Cell List and
    1990 will not be available for a future selection. If you select No then nothing
    1991 will happen and you can find this space group in a subsequent try of Select
    1992 magnetic phase. This space group is the desired one; press <span class=GramE><b
     1993one to reject certain ones that are known to not be magnetic. If you press Delete
     1994then this space group will be unmarked Keep in the Unit Cell List and will not
     1995be available for a future selection. If you select No then nothing will happen
     1996and you can find this space group in a subsequent try of Select magnetic phase.
     1997This space group is the desired one; press <span class=GramE><b
    19931998style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19941999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    20082013 id="Picture_x0020_17" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357pt;
    20092014 height:232.5pt;visibility:visible;mso-wrap-style:square'>
    2010  <v:imagedata src="Magnetic%20Structures-I_files/image042.png" o:title=""/>
     2015 <v:imagedata src="Magnetic%20Structures-I_files/image031.png" o:title=""/>
    20112016</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
    2012 src="Magnetic%20Structures-I_files/image033.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 phase
    2015 type is magnetic and there are magnetic spin operator selections part way down
    2016 the page. These are properly set for the chosen magnetic space group <span
     2017src="Magnetic%20Structures-I_files/image032.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2018
     2019<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
     2020phase type is magnetic and there are magnetic spin operator selections part way
     2021down the page. These are properly set for the chosen magnetic space group <span
    20172022class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”.
    20182023You also can see the <span class=SpellE>Lande</span>’ g factor can be changed
     
    20262031magnetic structure.</p>
    20272032
    2028 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    2029 
    20302033<h3>Step 7. Solving the magnetic structure</h3>
    20312034
     
    20502053
    20512054<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2052  id="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;height:180.75pt;
     2055 id="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;height:139.5pt;
    20532056 visibility:visible;mso-wrap-style:square'>
    2054  <v:imagedata src="Magnetic%20Structures-I_files/image034.png" o:title=""/>
    2055 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=241
    2056 src="Magnetic%20Structures-I_files/image035.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
     2057 <v:imagedata src="Magnetic%20Structures-I_files/image033.png" o:title=""/>
     2058</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=186
     2059src="Magnetic%20Structures-I_files/image034.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
    20572060
    20582061<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    20672070 id="Picture_x0020_19" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:361.5pt;
    20682071 height:175.5pt;visibility:visible;mso-wrap-style:square'>
    2069  <v:imagedata src="Magnetic%20Structures-I_files/image046.png" o:title=""/>
     2072 <v:imagedata src="Magnetic%20Structures-I_files/image035.png" o:title=""/>
    20702073</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    20712074src="Magnetic%20Structures-I_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     
    20772080 id="Picture_x0020_20" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:361.5pt;
    20782081 height:175.5pt;visibility:visible;mso-wrap-style:square'>
    2079  <v:imagedata src="Magnetic%20Structures-I_files/image048.png" o:title=""/>
     2082 <v:imagedata src="Magnetic%20Structures-I_files/image037.png" o:title=""/>
    20802083</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    20812084src="Magnetic%20Structures-I_files/image038.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     
    20852088
    20862089<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2087  id="_x0000_i1044" type="#_x0000_t75" style='width:5in;height:180.75pt;
     2090 id="_x0000_i1044" type="#_x0000_t75" style='width:362.25pt;height:141pt;
    20882091 visibility:visible;mso-wrap-style:square'>
    20892092 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
    2090 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=241
     2093</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=188
    20912094src="Magnetic%20Structures-I_files/image040.gif" v:shapes="_x0000_i1044"><![endif]></span></p>
    20922095
     
    21022105 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:361.5pt;
    21032106 height:80.25pt;visibility:visible;mso-wrap-style:square'>
    2104  <v:imagedata src="Magnetic%20Structures-I_files/image052.png" o:title=""/>
     2107 <v:imagedata src="Magnetic%20Structures-I_files/image041.png" o:title=""/>
    21052108</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=107
    2106 src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2109src="Magnetic%20Structures-I_files/image042.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    21072110
    21082111<p class=MsoNormal>The least squares will not begin a refinement of <span
     
    21202123 id="Picture_x0020_23" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:360.75pt;
    21212124 height:294pt;visibility:visible;mso-wrap-style:square'>
    2122  <v:imagedata src="Magnetic%20Structures-I_files/image054.png" o:title=""/>
     2125 <v:imagedata src="Magnetic%20Structures-I_files/image043.png" o:title=""/>
    21232126</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
    2124 src="Magnetic%20Structures-I_files/image045.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2127src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    21252128
    21262129<p class=MsoNormal>There does not appear to be any calculated magnetic
     
    21312134 id="Picture_x0020_24" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:359.25pt;
    21322135 height:293.25pt;visibility:visible;mso-wrap-style:square'>
    2133  <v:imagedata src="Magnetic%20Structures-I_files/image056.png" o:title=""/>
     2136 <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
    21342137</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
    2135 src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2138src="Magnetic%20Structures-I_files/image046.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21362139
    21372140<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
     
    21482151 id="Picture_x0020_25" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:361.5pt;
    21492152 height:294.75pt;visibility:visible;mso-wrap-style:square'>
    2150  <v:imagedata src="Magnetic%20Structures-I_files/image058.png" o:title=""/>
     2153 <v:imagedata src="Magnetic%20Structures-I_files/image047.png" o:title=""/>
    21512154</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
    2152 src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2155src="Magnetic%20Structures-I_files/image048.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    21532156
    21542157<p class=MsoNormal>This appears to be a reasonable solution; a more complete
     
    21772180 id="Picture_x0020_26" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:5in;
    21782181 height:204.75pt;visibility:visible;mso-wrap-style:square'>
    2179  <v:imagedata src="Magnetic%20Structures-I_files/image060.png" o:title=""/>
     2182 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
    21802183</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
    2181 src="Magnetic%20Structures-I_files/image088.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2184src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    21822185
    21832186<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    21892192 id="Picture_x0020_54" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:207.75pt;
    21902193 height:222.75pt;visibility:visible;mso-wrap-style:square'>
    2191  <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
     2194 <v:imagedata src="Magnetic%20Structures-I_files/image027.png" o:title=""/>
    21922195</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    2193 src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
     2196src="Magnetic%20Structures-I_files/image028.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
    21942197
    21952198<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
     
    22052208 id="Picture_x0020_55" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:262.5pt;
    22062209 height:92.25pt;visibility:visible;mso-wrap-style:square'>
    2207  <v:imagedata src="Magnetic%20Structures-I_files/image115.png" o:title=""/>
     2210 <v:imagedata src="Magnetic%20Structures-I_files/image051.png" o:title=""/>
    22082211</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    2209 src="Magnetic%20Structures-I_files/image089.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
     2212src="Magnetic%20Structures-I_files/image052.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    22102213
    22112214<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    22252228 id="Picture_x0020_30" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363pt;
    22262229 height:233.25pt;visibility:visible;mso-wrap-style:square'>
    2227  <v:imagedata src="Magnetic%20Structures-I_files/image064.png" o:title=""/>
     2230 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
    22282231</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
    2229 src="Magnetic%20Structures-I_files/image090.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2232src="Magnetic%20Structures-I_files/image054.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    22302233
    22312234<p class=MsoNormal>This time all the spin operators are “black”. Select the
     
    22352238 id="Picture_x0020_33" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:5in;
    22362239 height:88.5pt;visibility:visible;mso-wrap-style:square'>
    2237  <v:imagedata src="Magnetic%20Structures-I_files/image066.png" o:title=""/>
     2240 <v:imagedata src="Magnetic%20Structures-I_files/image055.png" o:title=""/>
    22382241</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
    2239 src="Magnetic%20Structures-I_files/image091.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2242src="Magnetic%20Structures-I_files/image056.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    22402243
    22412244<p class=MsoNormal>Again, one can make the same argument that since the 010
     
    22632266 id="Picture_x0020_34" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:358.5pt;
    22642267 height:292.5pt;visibility:visible;mso-wrap-style:square'>
    2265  <v:imagedata src="Magnetic%20Structures-I_files/image068.png" o:title=""/>
     2268 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    22662269</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
    2267 src="Magnetic%20Structures-I_files/image092.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2270src="Magnetic%20Structures-I_files/image058.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
    22682271
    22692272<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
     
    22862289 id="Picture_x0020_37" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:5in;
    22872290 height:123pt;visibility:visible;mso-wrap-style:square'>
    2288  <v:imagedata src="Magnetic%20Structures-I_files/image070.png" o:title=""/>
     2291 <v:imagedata src="Magnetic%20Structures-I_files/image059.png" o:title=""/>
    22892292</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
    2290 src="Magnetic%20Structures-I_files/image093.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2293src="Magnetic%20Structures-I_files/image060.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
    22912294
    22922295<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    22932296 id="Picture_x0020_38" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:358.5pt;
    22942297 height:114pt;visibility:visible;mso-wrap-style:square'>
    2295  <v:imagedata src="Magnetic%20Structures-I_files/image072.png" o:title=""/>
     2298 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
    22962299</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
    2297 src="Magnetic%20Structures-I_files/image094.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2300src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
    22982301
    22992302<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
     
    23192322 id="Picture_x0020_39" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
    23202323 height:282.75pt;visibility:visible;mso-wrap-style:square'>
    2321  <v:imagedata src="Magnetic%20Structures-I_files/image074.png" o:title=""/>
     2324 <v:imagedata src="Magnetic%20Structures-I_files/image063.png" o:title=""/>
    23222325</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
    2323 src="Magnetic%20Structures-I_files/image095.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2326src="Magnetic%20Structures-I_files/image064.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
    23242327
    23252328<p class=MsoNormal>Looking at the plot, it would seem that the lattice
     
    23422345 id="Picture_x0020_40" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:358.5pt;
    23432346 height:225.75pt;visibility:visible;mso-wrap-style:square'>
    2344  <v:imagedata src="Magnetic%20Structures-I_files/image076.png" o:title=""/>
     2347 <v:imagedata src="Magnetic%20Structures-I_files/image065.png" o:title=""/>
    23452348</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
    2346 src="Magnetic%20Structures-I_files/image096.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2349src="Magnetic%20Structures-I_files/image066.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    23472350
    23482351<p class=MsoNormal>Since the scan covers a very wide range in 2<span
     
    23752378minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> until
    23762379convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t change).
    2377 This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was ~6.6%
     2380This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was ~6.2%
    23782381with a nice clean plot</p>
    23792382
     
    23812384 id="Picture_x0020_41" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:358.5pt;
    23822385 height:282pt;visibility:visible;mso-wrap-style:square'>
    2383  <v:imagedata src="Magnetic%20Structures-I_files/image078.png" o:title=""/>
     2386 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
    23842387</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
    2385 src="Magnetic%20Structures-I_files/image097.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2388src="Magnetic%20Structures-I_files/image068.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    23862389
    23872390<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
     
    24222425style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    24232426mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2424 until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 6.29% with
     2427until convergence (1-2 times). My <span class=SpellE>Rwp</span> was 5.95% with
    24252428a plot that is hardly different from the previous one. If you press the ‘<b
    24262429style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    24322435 id="Picture_x0020_42" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:357.75pt;
    24332436 height:281.25pt;visibility:visible;mso-wrap-style:square'>
    2434  <v:imagedata src="Magnetic%20Structures-I_files/image080.png" o:title=""/>
     2437 <v:imagedata src="Magnetic%20Structures-I_files/image069.png" o:title=""/>
    24352438</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
    2436 src="Magnetic%20Structures-I_files/image098.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2439src="Magnetic%20Structures-I_files/image070.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    24372440
    24382441<p class=MsoNormal>This curve shows a couple of peaks which are from some
     
    24662469 id="Picture_x0020_43" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:362.25pt;
    24672470 height:84.75pt;visibility:visible;mso-wrap-style:square'>
    2468  <v:imagedata src="Magnetic%20Structures-I_files/image082.png" o:title=""/>
     2471 <v:imagedata src="Magnetic%20Structures-I_files/image071.png" o:title=""/>
    24692472</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
    2470 src="Magnetic%20Structures-I_files/image099.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2473src="Magnetic%20Structures-I_files/image072.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    24712474
    24722475<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
     
    24822485 id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:5in;
    24832486 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    2484  <v:imagedata src="Magnetic%20Structures-I_files/image084.png" o:title=""/>
     2487 <v:imagedata src="Magnetic%20Structures-I_files/image073.png" o:title=""/>
    24852488</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=186
    2486 src="Magnetic%20Structures-I_files/image100.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2489src="Magnetic%20Structures-I_files/image074.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    24872490
    24882491<p class=MsoNormal>The plot will show the unit cell contents of <span
    24892492class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
    24902493in layers along the b-axis with the <span class=GramE>moments</span>
    2491 antiparallel from one layer to the next. Some are red indicating that a spin inversion
    2492 operation was applied for that atom moment.</p>
     2494antiparallel from one layer to the next. Some are red indicating that a spin
     2495inversion operation was applied for that atom moment.</p>
    24932496
    24942497<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    24952498 id="Picture_x0020_45" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:5in;
    24962499 height:368.25pt;visibility:visible;mso-wrap-style:square'>
    2497  <v:imagedata src="Magnetic%20Structures-I_files/image086.png" o:title=""/>
     2500 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
    24982501</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2499 src="Magnetic%20Structures-I_files/image117.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2502src="Magnetic%20Structures-I_files/image076.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
    25002503
    25012504<p class=MsoNormal>This completes this tutorial; you can save the project if
  • Tutorials/Magnetic-I/Magnetic Structures-I_files/filelist.xml

    r3688 r3723  
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  • Tutorials/Magnetic-I/Magnetic Structures-I_files/props083.xml

    r3688 r3723  
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