Changeset 3639


Ignore:
Timestamp:
Oct 3, 2018 1:16:02 PM (5 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-I
Files:
40 added
4 edited

Legend:

Unmodified
Added
Removed

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

    r3626 r3639  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>9</o:Revision>
    26   <o:TotalTime>645</o:TotalTime>
     25  <o:Revision>10</o:Revision>
     26  <o:TotalTime>655</o:TotalTime>
    2727  <o:Created>2018-09-18T19:55:00Z</o:Created>
    28   <o:LastSaved>2018-09-28T16:01:00Z</o:LastSaved>
     28  <o:LastSaved>2018-10-03T18:14:00Z</o:LastSaved>
    2929  <o:Pages>23</o:Pages>
    30   <o:Words>3298</o:Words>
    31   <o:Characters>18804</o:Characters>
    32   <o:Lines>156</o:Lines>
     30  <o:Words>3323</o:Words>
     31  <o:Characters>18945</o:Characters>
     32  <o:Lines>157</o:Lines>
    3333  <o:Paragraphs>44</o:Paragraphs>
    34   <o:CharactersWithSpaces>22058</o:CharactersWithSpaces>
     34  <o:CharactersWithSpaces>22224</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
    … …  
    4444 <w:WordDocument>
    4545  <w:View>Print</w:View>
    46   <w:Zoom>140</w:Zoom>
     46  <w:Zoom>108</w:Zoom>
    4747  <w:SpellingState>Clean</w:SpellingState>
    4848  <w:GrammarState>Clean</w:GrammarState>
    … …  
    14271427href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
    1428142810.0pt;font-family:"Arial",sans-serif;color:windowtext;text-decoration:none;
    1429 text-underline:none'>Perez-<span class=SpellE>Mato</span>, JM; <span
    1430 class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
    1431 class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI<br>
     1429text-underline:none'>Perez-Mato, JM; <span class=SpellE>Gallego</span>, SV; <span
     1430class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and <span
     1431class=SpellE>Aroyo</span>, MI<br>
    14321432<i>J. of Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
    14331433to determine magnetic crystal structures. If you have not done so already, you
    … …  
    15901590 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    15911591 <o:lock v:ext="edit" aspectratio="t"/>
    1592 </v:shapetype><v:shape id="_x0000_i1063" type="#_x0000_t75" style='width:319.5pt;
    1593  height:216.75pt;visibility:visible;mso-wrap-style:square'>
     1592</v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1063" type="#_x0000_t75"
     1593 style='width:319.5pt;height:216.75pt;visibility:visible;mso-wrap-style:square'>
    15941594 <v:imagedata src="Magnetic%20Structures-I_files/image001.png" o:title=""/>
    15951595</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
    1596 src="Magnetic%20Structures-I_files/image003.gif" v:shapes="_x0000_i1063"><![endif]></span></h2>
     1596src="Magnetic%20Structures-I_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
    15971597
    15981598<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
    … …  
    16041604 <v:imagedata src="Magnetic%20Structures-I_files/image004.png" o:title=""/>
    16051605</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    1606 src="Magnetic%20Structures-I_files/image005.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1606src="Magnetic%20Structures-I_files/image006.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    16071607
    16081608<h3>Step 2: Select Limits </h3>
    … …  
    16451645 <v:imagedata src="Magnetic%20Structures-I_files/image008.png" o:title=""/>
    16461646</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
    1647 src="Magnetic%20Structures-I_files/image007.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1647src="Magnetic%20Structures-I_files/image010.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    16481648
    16491649<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
    … …  
    16641664minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    16651665mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
    1666 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> menu
    1667 entry to open this page and downloaded the exercise files (recommended), then
    1668 the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1666style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     1667menu entry to open this page and downloaded the exercise files (recommended),
     1668then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    16691669"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    16701670Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
    … …  
    17141714 <v:imagedata src="Magnetic%20Structures-I_files/image012.png" o:title=""/>
    17151715</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
    1716 src="Magnetic%20Structures-I_files/image009.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1716src="Magnetic%20Structures-I_files/image014.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    17171717
    17181718<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
    … …  
    17281728 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
    17291729</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
    1730 src="Magnetic%20Structures-I_files/image013.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1730src="Magnetic%20Structures-I_files/image016.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    17311731
    17321732<h3>Step 4. Check powder pattern indexing</h3>
    17331733
    17341734<p class=MsoNormal>Here the objective is to determine how the reflection
    1735 positions generated from the chemical (“nuclear”) crystal structure lattice
    1736 match up with the peaks observed for this antiferromagnet. </p>
     1735positions generated from the chemical (“nuclear”) crystal structure lattice match
     1736up with the peaks observed for this antiferromagnet. </p>
    17371737
    17381738<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    … …  
    17491749 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
    17501750</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
    1751 src="Magnetic%20Structures-I_files/image019.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1751src="Magnetic%20Structures-I_files/image017.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17521752
    17531753<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    … …  
    17831783 <v:imagedata src="Magnetic%20Structures-I_files/image018.png" o:title=""/>
    17841784</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
    1785 src="Magnetic%20Structures-I_files/image021.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
     1785src="Magnetic%20Structures-I_files/image020.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
    17861786showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
    17871787class=SpellE>cif</span> file and the powder pattern will change showing the
    … …  
    17981798 <v:imagedata src="Magnetic%20Structures-I_files/image028.png" o:title=""/>
    17991799</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
    1800 src="Magnetic%20Structures-I_files/image022.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1800src="Magnetic%20Structures-I_files/image037.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    18011801
    18021802<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
    … …  
    18261826
    18271827<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1828  id="Picture_x0020_9" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:166.5pt;
    1829  height:278.25pt;visibility:visible;mso-wrap-style:square'>
    1830  <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
    1831 </v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1832 src="Magnetic%20Structures-I_files/image023.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1828 id="_x0000_i1055" type="#_x0000_t75" style='width:182.25pt;height:299.25pt;
     1829 visibility:visible;mso-wrap-style:square'>
     1830 <v:imagedata src="Magnetic%20Structures-I_files/image041.png" o:title=""/>
     1831</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
     1832src="Magnetic%20Structures-I_files/image043.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
    18331833
    18341834<p class=MsoNormal>These are the controls for running the Bilbao routine. The
    … …  
    18541854 <v:imagedata src="Magnetic%20Structures-I_files/image032.png" o:title=""/>
    18551855</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1856 src="Magnetic%20Structures-I_files/image024.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1856src="Magnetic%20Structures-I_files/image047.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18571857
    18581858<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    … …  
    18801880
    18811881<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1882  id="Picture_x0020_46" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:360.75pt;
    1883  height:253.5pt;visibility:visible;mso-wrap-style:square'>
    1884  <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
    1885 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=338
    1886 src="Magnetic%20Structures-I_files/image025.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
     1882 id="_x0000_i1053" type="#_x0000_t75" style='width:5in;height:212.25pt;
     1883 visibility:visible;mso-wrap-style:square'>
     1884 <v:imagedata src="Magnetic%20Structures-I_files/image051.png" o:title=""/>
     1885</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=283
     1886src="Magnetic%20Structures-I_files/image055.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
    18871887
    18881888<p class=MsoNormal>The table shows all the magnetic space groups that are
    18891889possible starting with P n m <span class=GramE>a and</span> zero propagation
    1890 vector; this is noted in the table heading. Notice that it goes all the way to a
    1891 triclinic P1 magnetic space group; you probably will never need to go that far
    1892 to find a suitable magnetic space group. The ones marked ‘Keep’ have a possibly
    1893 magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
    1894 symmetries of the transformed atom positions (there may be more than one). Each
    1895 entry also shows the transformation matrix in symbolic form and the necessary
    1896 origin shift so that the new structure is properly positioned to satisfy the
    1897 new space group. The orthorhombic ones (1-18) are all transformed so the cell
    1898 matches the parent; this is the default action. K-SUBGROUPSMAG returned these
    1899 in the standard orthorhombic setting; GSAS-II reset these to match the parent.
    1900 The Try box is for you to test the reflection indexing of each structure to be
    1901 sure all the magnetic peaks are included. Try each of the first 3 that are
    1902 marked Keep (you may recognize these from the Simple Magnetic tutorial). As you
    1903 select each one the powder pattern will be replotted showing the allowed lines.
    1904 For the 2<sup>nd</sup> <span class=GramE>one ,</span> <span class=SpellE><b
    1905 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1906 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1907 minor-latin'>Pn’ma</span></b></span><b style='mso-bidi-font-weight:normal'><span
    1908 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1909 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>’</span></b>,
    1910 the plot shows all lines indexed (apart from the contaminant peak at
    1911 15.69°2&#920;).</p>
     1890vector; this is noted in the table heading. Notice that it goes all the way to
     1891a triclinic P1 magnetic space group; you probably will never need to go that
     1892far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
     1893possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
     1894symmetries of the transformed atom positions (there may be more than one). The <span
     1895class=SpellE>Uniq</span> column indicates how many unique <span class=SpellE>Mn</span>
     1896atoms are present in the magnetic structure; usually one wants to select one
     1897with the smallest number of magnetic sites. Each entry also shows the
     1898transformation matrix in symbolic form and the necessary origin shift so that
     1899the new structure is properly positioned to satisfy the new space group. The
     1900orthorhombic ones (1-18) are all transformed so the cell matches the parent;
     1901this is the default action. K-SUBGROUPSMAG returned these in the standard
     1902orthorhombic setting; GSAS-II reset these to match the parent. The <b
     1903style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1904mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1905minor-latin'>Try</span></b> box is for you to test the reflection indexing of
     1906each structure to be sure all the magnetic peaks are included. Try each of the
     1907first 3 that are marked Keep (you may recognize these from the Simple Magnetic
     1908tutorial). As you select each one the powder pattern will be replotted showing
     1909the allowed lines. For the 2<sup>nd</sup> <span class=GramE>one ,</span> <span
     1910class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1911"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1912minor-latin;mso-bidi-theme-font:minor-latin'>Pn’ma</span></b></span><b
     1913style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1914mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1915minor-latin'>’</span></b>, the plot shows all lines indexed (apart from the
     1916contaminant peak at 15.69°2&#920;).</p>
    19121917
    19131918<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    19161921 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
    19171922</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
    1918 src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
     1923src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    19191924
    19201925<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
    … …  
    19531958 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
    19541959</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=290
    1955 src="Magnetic%20Structures-I_files/image027.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
     1960src="Magnetic%20Structures-I_files/image063.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
    19561961
    19571962<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    19651970 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    19661971</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    1967 src="Magnetic%20Structures-I_files/image029.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
     1972src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
    19681973
    19691974<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
    … …  
    19801985 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
    19811986</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    1982 src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
     1987src="Magnetic%20Structures-I_files/image069.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
    19831988
    19841989<p class=MsoNormal>This shows the magnetic atoms in this structure and allows
    … …  
    20072012 <v:imagedata src="Magnetic%20Structures-I_files/image042.png" o:title=""/>
    20082013</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
    2009 src="Magnetic%20Structures-I_files/image031.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2014src="Magnetic%20Structures-I_files/image071.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    20102015
    20112016<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
    … …  
    20512056 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
    20522057</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=222
    2053 src="Magnetic%20Structures-I_files/image033.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
     2058src="Magnetic%20Structures-I_files/image073.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
    20542059
    20552060<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
    … …  
    20662071 <v:imagedata src="Magnetic%20Structures-I_files/image046.png" o:title=""/>
    20672072</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2068 src="Magnetic%20Structures-I_files/image034.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2073src="Magnetic%20Structures-I_files/image077.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20692074
    20702075<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
    … …  
    20762081 <v:imagedata src="Magnetic%20Structures-I_files/image048.png" o:title=""/>
    20772082</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2078 src="Magnetic%20Structures-I_files/image035.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2083src="Magnetic%20Structures-I_files/image079.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20792084
    20802085<p class=MsoNormal>Select the entry and press OK; the constraint window will
    … …  
    20862091 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
    20872092</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=221
    2088 src="Magnetic%20Structures-I_files/image036.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
     2093src="Magnetic%20Structures-I_files/image081.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
    20892094
    20902095<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
    … …  
    21012106 <v:imagedata src="Magnetic%20Structures-I_files/image052.png" o:title=""/>
    21022107</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=107
    2103 src="Magnetic%20Structures-I_files/image038.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2108src="Magnetic%20Structures-I_files/image083.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    21042109
    21052110<p class=MsoNormal>The least squares will not begin a refinement of <span
    … …  
    21192124 <v:imagedata src="Magnetic%20Structures-I_files/image054.png" o:title=""/>
    21202125</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
    2121 src="Magnetic%20Structures-I_files/image040.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2126src="Magnetic%20Structures-I_files/image085.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    21222127
    21232128<p class=MsoNormal>There does not appear to be any calculated magnetic
    2124 intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
    2125 shows that some intensity was obtained, but clearly not enough.</p>
     2129intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern shows
     2130that some intensity was obtained, but clearly not enough.</p>
    21262131
    21272132<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    21302135 <v:imagedata src="Magnetic%20Structures-I_files/image056.png" o:title=""/>
    21312136</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
    2132 src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2137src="Magnetic%20Structures-I_files/image087.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21332138
    21342139<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
    … …  
    21472152 <v:imagedata src="Magnetic%20Structures-I_files/image058.png" o:title=""/>
    21482153</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
    2149 src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2154src="Magnetic%20Structures-I_files/image101.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    21502155
    21512156<p class=MsoNormal>This appears to be a reasonable solution; a more complete
    … …  
    21762181 <v:imagedata src="Magnetic%20Structures-I_files/image060.png" o:title=""/>
    21772182</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
    2178 src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2183src="Magnetic%20Structures-I_files/image102.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    21792184
    21802185<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    21882193 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    21892194</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    2190 src="Magnetic%20Structures-I_files/image029.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
     2195src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
    21912196
    21922197<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
    … …  
    22042209 <v:imagedata src="Magnetic%20Structures-I_files/image115.png" o:title=""/>
    22052210</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    2206 src="Magnetic%20Structures-I_files/image088.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
     2211src="Magnetic%20Structures-I_files/image103.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    22072212
    22082213<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
    … …  
    22242229 <v:imagedata src="Magnetic%20Structures-I_files/image064.png" o:title=""/>
    22252230</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
    2226 src="Magnetic%20Structures-I_files/image089.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2231src="Magnetic%20Structures-I_files/image104.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    22272232
    22282233<p class=MsoNormal>This time all the spin operators are “black”. Select the
    … …  
    22342239 <v:imagedata src="Magnetic%20Structures-I_files/image066.png" o:title=""/>
    22352240</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
    2236 src="Magnetic%20Structures-I_files/image090.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2241src="Magnetic%20Structures-I_files/image105.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    22372242
    22382243<p class=MsoNormal>Again, one can make the same argument that since the 010
    … …  
    22622267 <v:imagedata src="Magnetic%20Structures-I_files/image068.png" o:title=""/>
    22632268</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
    2264 src="Magnetic%20Structures-I_files/image091.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2269src="Magnetic%20Structures-I_files/image106.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
    22652270
    22662271<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
    … …  
    22852290 <v:imagedata src="Magnetic%20Structures-I_files/image070.png" o:title=""/>
    22862291</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
    2287 src="Magnetic%20Structures-I_files/image092.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2292src="Magnetic%20Structures-I_files/image107.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
    22882293
    22892294<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    22922297 <v:imagedata src="Magnetic%20Structures-I_files/image072.png" o:title=""/>
    22932298</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
    2294 src="Magnetic%20Structures-I_files/image093.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2299src="Magnetic%20Structures-I_files/image108.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
    22952300
    22962301<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
    … …  
    23182323 <v:imagedata src="Magnetic%20Structures-I_files/image074.png" o:title=""/>
    23192324</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
    2320 src="Magnetic%20Structures-I_files/image094.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2325src="Magnetic%20Structures-I_files/image109.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
    23212326
    23222327<p class=MsoNormal>Looking at the plot, it would seem that the lattice
    … …  
    23412346 <v:imagedata src="Magnetic%20Structures-I_files/image076.png" o:title=""/>
    23422347</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
    2343 src="Magnetic%20Structures-I_files/image095.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2348src="Magnetic%20Structures-I_files/image110.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    23442349
    23452350<p class=MsoNormal>Since the scan covers a very wide range in 2<span
    … …  
    23772382 <v:imagedata src="Magnetic%20Structures-I_files/image078.png" o:title=""/>
    23782383</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
    2379 src="Magnetic%20Structures-I_files/image096.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2384src="Magnetic%20Structures-I_files/image111.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    23802385
    23812386<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
    … …  
    24282433 <v:imagedata src="Magnetic%20Structures-I_files/image080.png" o:title=""/>
    24292434</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
    2430 src="Magnetic%20Structures-I_files/image097.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2435src="Magnetic%20Structures-I_files/image112.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    24312436
    24322437<p class=MsoNormal>This curve shows a couple of peaks which are from some
    … …  
    24622467 <v:imagedata src="Magnetic%20Structures-I_files/image082.png" o:title=""/>
    24632468</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
    2464 src="Magnetic%20Structures-I_files/image098.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2469src="Magnetic%20Structures-I_files/image113.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    24652470
    24662471<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
    … …  
    24782483 <v:imagedata src="Magnetic%20Structures-I_files/image084.png" o:title=""/>
    24792484</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=186
    2480 src="Magnetic%20Structures-I_files/image099.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2485src="Magnetic%20Structures-I_files/image114.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    24812486
    24822487<p class=MsoNormal>The plot will show the unit cell contents of <span
    … …  
    24912496 <v:imagedata src="Magnetic%20Structures-I_files/image086.png" o:title=""/>
    24922497</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2493 src="Magnetic%20Structures-I_files/image100.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2498src="Magnetic%20Structures-I_files/image116.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
    24942499
    24952500<p class=MsoNormal>This completes this tutorial; you can save the project if

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

    r3626 r3639  
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  • Tutorials/Magnetic-I/Magnetic Structures-I_files/props083.xml

    r3626 r3639  
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