Changeset 3626 for Tutorials/Magnetic-I


Ignore:
Timestamp:
Sep 28, 2018 11:07:40 AM (3 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials/Magnetic-I
Files:
38 deleted
3 edited

Legend:

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

    r3624 r3626  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>8</o:Revision>
    26   <o:TotalTime>619</o:TotalTime>
     25  <o:Revision>9</o:Revision>
     26  <o:TotalTime>645</o:TotalTime>
    2727  <o:Created>2018-09-18T19:55:00Z</o:Created>
    28   <o:LastSaved>2018-09-27T16:01:00Z</o:LastSaved>
     28  <o:LastSaved>2018-09-28T16:01:00Z</o:LastSaved>
    2929  <o:Pages>23</o:Pages>
    30   <o:Words>3293</o:Words>
    31   <o:Characters>18775</o:Characters>
     30  <o:Words>3298</o:Words>
     31  <o:Characters>18804</o:Characters>
    3232  <o:Lines>156</o:Lines>
    3333  <o:Paragraphs>44</o:Paragraphs>
    34   <o:CharactersWithSpaces>22024</o:CharactersWithSpaces>
     34  <o:CharactersWithSpaces>22058</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
     
    14471447setting with inversion at the origin as needed). It generally doesn’t stop
    14481448until the lowest possible symmetry (triclinic) is reached; there can be more
    1449 than 100 of these possible subgroups. For each one, the magnetic space group symbol,
    1450 lattice transformation matrix and any required translation of the original
    1451 coordinates is returned in a table of the results. In GSAS-II, the
     1449than 100 of these possible subgroups. For each one, the magnetic space group
     1450symbol, lattice transformation matrix and any required translation of the
     1451original coordinates is returned in a table of the results. In GSAS-II, the
    14521452k-SUBGROUPSMAG web page is called with the parent chemical space group
    14531453operations, your selected k-vectors and some option flags. The returned web
     
    15901590 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    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/image002.gif" v:shapes="Picture_x0020_3"><![endif]></span></h2>
     1596src="Magnetic%20Structures-I_files/image003.gif" v:shapes="_x0000_i1063"><![endif]></span></h2>
    15971597
    15981598<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     
    16001600
    16011601<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1602  id="_x0000_i1062" type="#_x0000_t75" style='width:5in;height:368.25pt;
    1603  visibility:visible;mso-wrap-style:square'>
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     1603 height:368.25pt;visibility:visible;mso-wrap-style:square'>
    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/image006.gif" v:shapes="_x0000_i1062"><![endif]></span></p>
     1606src="Magnetic%20Structures-I_files/image005.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    16071607
    16081608<h3>Step 2: Select Limits </h3>
     
    16411641
    16421642<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1643  id="_x0000_i1061" type="#_x0000_t75" style='width:358.5pt;height:367.5pt;
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     1644 height:367.5pt;visibility:visible;mso-wrap-style:square'>
    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/image010.gif" v:shapes="_x0000_i1061"><![endif]></span></p>
     1647src="Magnetic%20Structures-I_files/image007.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
     1666style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> menu
     1667entry to open this page and downloaded the exercise files (recommended), then
     1668the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1669"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
     1670Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
    16661671style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1667 menu entry to open this page and downloaded the exercise files (recommended),
    1668 then the </span><span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1669 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1670 mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:
    1671 minor-latin'>SimpleMagnetic</span></b></span><b style='mso-bidi-font-weight:
    1672 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1673 minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    1674 mso-hansi-theme-font:minor-latin'>/data/...</span></b><span style='mso-fareast-font-family:
    1675 Calibri;mso-fareast-theme-font:minor-latin'> entry will bring you to the
    1676 location where the files have been downloaded. (It is also possible to download
    1677 them manually from <a
     1672entry will bring you to the location where the files have been downloaded. (It
     1673is also possible to download them manually from <a
    16781674href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-I/data/</a>.
    16791675In this case you will need to navigate to the download location manually.)</span></p>
     
    17131709
    17141710<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    1715 auto'><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'>
     1711auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
     1712 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:283.5pt;height:227.25pt;
     1713 visibility:visible;mso-wrap-style:square'>
    17181714 <v:imagedata src="Magnetic%20Structures-I_files/image012.png" o:title=""/>
    17191715</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
    1720 src="Magnetic%20Structures-I_files/image014.gif" v:shapes="_x0000_i1060"><![endif]></span></p>
     1716src="Magnetic%20Structures-I_files/image009.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    17211717
    17221718<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
     
    17271723mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    17281724minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
    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'>
     1725<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
     1726 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:343.5pt;height:219pt;
     1727 visibility:visible;mso-wrap-style:square'>
    17321728 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
    17331729</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
    1734 src="Magnetic%20Structures-I_files/image016.gif" v:shapes="_x0000_i1059"><![endif]></span></p>
     1730src="Magnetic%20Structures-I_files/image013.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    17351731
    17361732<h3>Step 4. Check powder pattern indexing</h3>
    17371733
    17381734<p class=MsoNormal>Here the objective is to determine how the reflection
    1739 positions generated from the chemical (“nuclear”) crystal structure lattice match
    1740 up with the peaks observed for this antiferromagnet. </p>
     1735positions generated from the chemical (“nuclear”) crystal structure lattice
     1736match up with the peaks observed for this antiferromagnet. </p>
    17411737
    17421738<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
     
    17531749 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
    17541750</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
    1755 src="Magnetic%20Structures-I_files/image017.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1751src="Magnetic%20Structures-I_files/image019.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17561752
    17571753<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    17821778mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    17831779and the Indexing controls will be change<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'>
     1780<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
     1781 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:342pt;height:122.25pt;
     1782 visibility:visible;mso-wrap-style:square'>
    17871783 <v:imagedata src="Magnetic%20Structures-I_files/image018.png" o:title=""/>
    17881784</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
    1789 src="Magnetic%20Structures-I_files/image020.gif" v:shapes="_x0000_i1057"><![endif]></span><br>
     1785src="Magnetic%20Structures-I_files/image021.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
    17901786showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
    17911787class=SpellE>cif</span> file and the powder pattern will change showing the
     
    18021798 <v:imagedata src="Magnetic%20Structures-I_files/image028.png" o:title=""/>
    18031799</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
    1804 src="Magnetic%20Structures-I_files/image037.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1800src="Magnetic%20Structures-I_files/image022.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    18051801
    18061802<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
     
    18301826
    18311827<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1832  id="_x0000_i1055" type="#_x0000_t75" style='width:166.5pt;height:278.25pt;
    1833  visibility:visible;mso-wrap-style:square'>
     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'>
    18341830 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
    18351831</v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1836 src="Magnetic%20Structures-I_files/image041.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
     1832src="Magnetic%20Structures-I_files/image023.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    18371833
    18381834<p class=MsoNormal>These are the controls for running the Bilbao routine. The
     
    18581854 <v:imagedata src="Magnetic%20Structures-I_files/image032.png" o:title=""/>
    18591855</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1860 src="Magnetic%20Structures-I_files/image043.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1856src="Magnetic%20Structures-I_files/image024.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18611857
    18621858<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    18881884 <v:imagedata src="Magnetic%20Structures-I_files/image045.png" o:title=""/>
    18891885</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=338
    1890 src="Magnetic%20Structures-I_files/image047.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
     1886src="Magnetic%20Structures-I_files/image025.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
    18911887
    18921888<p class=MsoNormal>The table shows all the magnetic space groups that are
    18931889possible starting with P n m <span class=GramE>a and</span> zero propagation
    1894 vector; this is noted in the table heading. Notice that it goes all the way to
    1895 a triclinic P1 magnetic space group; you probably will never need to go that
    1896 far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
    1897 possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
     1890vector; this is noted in the table heading. Notice that it goes all the way to a
     1891triclinic P1 magnetic space group; you probably will never need to go that far
     1892to find a suitable magnetic space group. The ones marked ‘Keep’ have a possibly
     1893magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
    18981894symmetries of the transformed atom positions (there may be more than one). Each
    18991895entry also shows the transformation matrix in symbolic form and the necessary
     
    19011897new space group. The orthorhombic ones (1-18) are all transformed so the cell
    19021898matches the parent; this is the default action. K-SUBGROUPSMAG returned these
    1903 in the standard orthorhombic setting; GSAS-II reset these to match the parent. The
    1904 Try box is for you to test the reflection indexing of each structure to be sure
    1905 all the magnetic peaks are included. Try each of the first 3 that are marked
    1906 Keep (you may recognize these from the Simple Magnetic tutorial). As you select
    1907 each one the powder pattern will be replotted showing the allowed lines. For
    1908 the 2<sup>nd</sup> <span class=GramE>one ,</span> <span class=SpellE><b
     1899in the standard orthorhombic setting; GSAS-II reset these to match the parent.
     1900The Try box is for you to test the reflection indexing of each structure to be
     1901sure all the magnetic peaks are included. Try each of the first 3 that are
     1902marked Keep (you may recognize these from the Simple Magnetic tutorial). As you
     1903select each one the powder pattern will be replotted showing the allowed lines.
     1904For the 2<sup>nd</sup> <span class=GramE>one ,</span> <span class=SpellE><b
    19091905style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    19101906mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    19201916 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
    19211917</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
    1922 src="Magnetic%20Structures-I_files/image051.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
     1918src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    19231919
    19241920<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
     
    19531949
    19541950<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;
     1951 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
    19561952 height:217.5pt;visibility:visible;mso-wrap-style:square'>
    19571953 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
    1958 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=290
    1959 src="Magnetic%20Structures-I_files/image055.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
     1954</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=290
     1955src="Magnetic%20Structures-I_files/image027.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
    19601956
    19611957<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    19691965 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    19701966</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    1971 src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
     1967src="Magnetic%20Structures-I_files/image029.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
    19721968
    19731969<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
     
    19841980 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
    19851981</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    1986 src="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
    1989 to reject certain ones that are known to not be magnetic. If you press Delete
    1990 then this space group will be unmarked Keep in the Unit Cell List and will not
    1991 be available for a future selection. If you select No then nothing will happen
    1992 and you can find this space group in a subsequent try of Select magnetic phase.
    1993 This space group is the desired one; press <span class=GramE><b
    1994 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1995 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1996 minor-latin'>Yes</span></b></span> to select it. A File Dialog box will appear
    1997 offering a new project file name (<b style='mso-bidi-font-weight:normal'><span
    1998 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1999 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3 mag_2.gpx</span></b>)
    2000 for saving the project and renaming it. It will be in the same directory as the
    2001 original one (LaMnO3 <span class=SpellE>base.gpx</span>). Press <b
    2002 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2003 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2004 minor-latin'>Save</span></b>; the new project will be opened to the General tab
    2005 for magnetic phase just created.</p>
     1982src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
     1983
     1984<p class=MsoNormal>This shows the magnetic atoms in this structure and allows
     1985one to reject certain ones that are known to not be magnetic. If you press
     1986Delete then this space group will be unmarked Keep in the Unit Cell List and
     1987will not be available for a future selection. If you select No then nothing
     1988will happen and you can find this space group in a subsequent try of Select
     1989magnetic phase. This space group is the desired one; press <span class=GramE><b
     1990style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1991mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1992minor-latin'>Yes</span></b></span> to select it. The project will be saved
     1993first, then a File Dialog box will appear offering a new project file name (<b
     1994style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1995mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1996minor-latin'>LaMnO3 mag_2.gpx</span></b>) for saving the project and renaming
     1997it. It will be in the same directory as the original one (LaMnO3 <span
     1998class=SpellE>base.gpx</span>). Press <b style='mso-bidi-font-weight:normal'><span
     1999style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2000mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>;
     2001the new project will be opened to the General tab for magnetic phase just
     2002created.</p>
    20062003
    20072004<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20102007 <v:imagedata src="Magnetic%20Structures-I_files/image042.png" o:title=""/>
    20112008</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
    2012 src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2009src="Magnetic%20Structures-I_files/image031.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    20132010
    20142011<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
     
    20212018you to go back to it to try another magnetic phase if necessary (in this case
    20222019the <span class=SpellE>Pnma</span> phase). Also note that the k-SUBGROUPSMAG
    2023 results table has been deleted from the Unit Cells List; this keeps you from inadvertently
    2024 making a second magnetic phase in this project that would clash with the first
    2025 one. Now, let’s explore the <span class=SpellE>Pn’ma</span>’ magnetic
    2026 structure.</p>
     2020results table has been deleted from the Unit Cells List; this keeps you from
     2021inadvertently making a second magnetic phase in this project that would clash
     2022with the first one. Now, let’s explore the <span class=SpellE>Pn’ma</span>’
     2023magnetic structure.</p>
    20272024
    20282025<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    20542051 <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
    20552052</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=222
    2056 src="Magnetic%20Structures-I_files/image069.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
     2053src="Magnetic%20Structures-I_files/image033.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
    20572054
    20582055<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    20692066 <v:imagedata src="Magnetic%20Structures-I_files/image046.png" o:title=""/>
    20702067</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2071 src="Magnetic%20Structures-I_files/image071.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2068src="Magnetic%20Structures-I_files/image034.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20722069
    20732070<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
     
    20792076 <v:imagedata src="Magnetic%20Structures-I_files/image048.png" o:title=""/>
    20802077</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2081 src="Magnetic%20Structures-I_files/image073.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2078src="Magnetic%20Structures-I_files/image035.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20822079
    20832080<p class=MsoNormal>Select the entry and press OK; the constraint window will
     
    20892086 <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
    20902087</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=221
    2091 src="Magnetic%20Structures-I_files/image077.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
     2088src="Magnetic%20Structures-I_files/image036.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
    20922089
    20932090<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
     
    21002097
    21012098<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2102  id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:362.25pt;
     2099 id="Picture_x0020_22" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:361.5pt;
    21032100 height:80.25pt;visibility:visible;mso-wrap-style:square'>
    21042101 <v:imagedata src="Magnetic%20Structures-I_files/image052.png" o:title=""/>
    2105 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=107
    2106 src="Magnetic%20Structures-I_files/image079.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2102</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=107
     2103src="Magnetic%20Structures-I_files/image038.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    21072104
    21082105<p class=MsoNormal>The least squares will not begin a refinement of <span
     
    21222119 <v:imagedata src="Magnetic%20Structures-I_files/image054.png" o:title=""/>
    21232120</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
    2124 src="Magnetic%20Structures-I_files/image081.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2121src="Magnetic%20Structures-I_files/image040.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    21252122
    21262123<p class=MsoNormal>There does not appear to be any calculated magnetic
    2127 intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern shows
    2128 that some intensity was obtained, but clearly not enough.</p>
     2124intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
     2125shows that some intensity was obtained, but clearly not enough.</p>
    21292126
    21302127<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21332130 <v:imagedata src="Magnetic%20Structures-I_files/image056.png" o:title=""/>
    21342131</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
    2135 src="Magnetic%20Structures-I_files/image083.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2132src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21362133
    21372134<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
     
    21502147 <v:imagedata src="Magnetic%20Structures-I_files/image058.png" o:title=""/>
    21512148</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
    2152 src="Magnetic%20Structures-I_files/image085.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2149src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    21532150
    21542151<p class=MsoNormal>This appears to be a reasonable solution; a more complete
     
    21792176 <v:imagedata src="Magnetic%20Structures-I_files/image060.png" o:title=""/>
    21802177</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
    2181 src="Magnetic%20Structures-I_files/image087.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2178src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    21822179
    21832180<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    21912188 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    21922189</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    2193 src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
     2190src="Magnetic%20Structures-I_files/image029.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
    21942191
    21952192<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
     
    22072204 <v:imagedata src="Magnetic%20Structures-I_files/image115.png" o:title=""/>
    22082205</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    2209 src="Magnetic%20Structures-I_files/image116.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    2210 
    2211 <p class=MsoNormal>Press <span class=GramE>Yes</span> to select this choice; a
    2212 File dialog will appear with a new project name for this magnet model (<b
    2213 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2214 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2215 minor-latin'>LaMnO3 mag_8.gpx</span></b>). Press <b style='mso-bidi-font-weight:
    2216 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2217 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
     2206src="Magnetic%20Structures-I_files/image088.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
     2207
     2208<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     2209style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2210mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span>
     2211to select this choice; a File dialog will appear with a new project name for
     2212this magnet model (<b style='mso-bidi-font-weight:normal'><span
     2213style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2214mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaMnO3
     2215mag_8.gpx</span></b>). Press <b style='mso-bidi-font-weight:normal'><span
     2216style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2217mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b>
    22182218to select it; the projects will be exchanged opening the new magnetic one
    22192219showing the <span class=SpellE>Pnma</span> magnetic phase</p>
     
    22242224 <v:imagedata src="Magnetic%20Structures-I_files/image064.png" o:title=""/>
    22252225</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
    2226 src="Magnetic%20Structures-I_files/image117.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2226src="Magnetic%20Structures-I_files/image089.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    22272227
    22282228<p class=MsoNormal>This time all the spin operators are “black”. Select the
     
    22342234 <v:imagedata src="Magnetic%20Structures-I_files/image066.png" o:title=""/>
    22352235</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
    2236 src="Magnetic%20Structures-I_files/image118.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2236src="Magnetic%20Structures-I_files/image090.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    22372237
    22382238<p class=MsoNormal>Again, one can make the same argument that since the 010
     
    22622262 <v:imagedata src="Magnetic%20Structures-I_files/image068.png" o:title=""/>
    22632263</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
    2264 src="Magnetic%20Structures-I_files/image119.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2264src="Magnetic%20Structures-I_files/image091.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
    22652265
    22662266<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
     
    22852285 <v:imagedata src="Magnetic%20Structures-I_files/image070.png" o:title=""/>
    22862286</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
    2287 src="Magnetic%20Structures-I_files/image120.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2287src="Magnetic%20Structures-I_files/image092.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
    22882288
    22892289<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22922292 <v:imagedata src="Magnetic%20Structures-I_files/image072.png" o:title=""/>
    22932293</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
    2294 src="Magnetic%20Structures-I_files/image121.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2294src="Magnetic%20Structures-I_files/image093.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
    22952295
    22962296<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
     
    23182318 <v:imagedata src="Magnetic%20Structures-I_files/image074.png" o:title=""/>
    23192319</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
    2320 src="Magnetic%20Structures-I_files/image122.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2320src="Magnetic%20Structures-I_files/image094.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
    23212321
    23222322<p class=MsoNormal>Looking at the plot, it would seem that the lattice
     
    23412341 <v:imagedata src="Magnetic%20Structures-I_files/image076.png" o:title=""/>
    23422342</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
    2343 src="Magnetic%20Structures-I_files/image123.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2343src="Magnetic%20Structures-I_files/image095.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    23442344
    23452345<p class=MsoNormal>Since the scan covers a very wide range in 2<span
     
    23772377 <v:imagedata src="Magnetic%20Structures-I_files/image078.png" o:title=""/>
    23782378</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
    2379 src="Magnetic%20Structures-I_files/image124.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2379src="Magnetic%20Structures-I_files/image096.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    23802380
    23812381<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
     
    24282428 <v:imagedata src="Magnetic%20Structures-I_files/image080.png" o:title=""/>
    24292429</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
    2430 src="Magnetic%20Structures-I_files/image125.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2430src="Magnetic%20Structures-I_files/image097.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    24312431
    24322432<p class=MsoNormal>This curve shows a couple of peaks which are from some
     
    24622462 <v:imagedata src="Magnetic%20Structures-I_files/image082.png" o:title=""/>
    24632463</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
    2464 src="Magnetic%20Structures-I_files/image126.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2464src="Magnetic%20Structures-I_files/image098.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    24652465
    24662466<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
     
    24742474
    24752475<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2476  id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:359.25pt;
     2476 id="Picture_x0020_44" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:5in;
    24772477 height:139.5pt;visibility:visible;mso-wrap-style:square'>
    24782478 <v:imagedata src="Magnetic%20Structures-I_files/image084.png" o:title=""/>
    2479 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=186
    2480 src="Magnetic%20Structures-I_files/image127.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2479</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=186
     2480src="Magnetic%20Structures-I_files/image099.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    24812481
    24822482<p class=MsoNormal>The plot will show the unit cell contents of <span
    24832483class=SpellE>Mn</span> atoms each with its magnetic moment; they are arranged
    24842484in layers along the b-axis with the <span class=GramE>moments</span>
    2485 antiparallel from one layer to the next. Some are red indicating that a spin
    2486 inversion operation was applied for that atom moment.</p>
     2485antiparallel from one layer to the next. Some are red indicating that a spin inversion
     2486operation was applied for that atom moment.</p>
    24872487
    24882488<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    24912491 <v:imagedata src="Magnetic%20Structures-I_files/image086.png" o:title=""/>
    24922492</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2493 src="Magnetic%20Structures-I_files/image128.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2493src="Magnetic%20Structures-I_files/image100.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
    24942494
    24952495<p class=MsoNormal>This completes this tutorial; you can save the project if
     
    25052505style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    25062506mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>LaCaMnO3 <span
    2507 class=SpellE>base.gpx</span></span></b>. There is no distinction based on reflection
    2508 extinctions, so all 4 must be tested as shown in the Simple Magnetic Structures
    2509 tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
     2507class=SpellE>base.gpx</span></span></b>. There is no distinction based on
     2508reflection extinctions, so all 4 must be tested as shown in the Simple Magnetic
     2509Structures tutorial. You should find as before that the <span class=SpellE>Pbn’m</span>’
    25102510magnetic structure is the best one.</p>
    25112511
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  • Tutorials/Magnetic-I/Magnetic Structures-I_files/props083.xml

    r3624 r3626  
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