Ignore:
Timestamp:
Jul 18, 2018 1:07:07 PM (3 years ago)
Author:
vondreele
Message:

change Transform dialog boxes

Location:
Tutorials/SimpleMagnetic
Files:
77 deleted
3 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/SimpleMagnetic/SimpleMagnetic.htm

    r3441 r3479  
    2424  <o:Author>Von Dreele</o:Author>
    2525  <o:LastAuthor>vondreele</o:LastAuthor>
    26   <o:Revision>15</o:Revision>
    27   <o:TotalTime>6188</o:TotalTime>
     26  <o:Revision>16</o:Revision>
     27  <o:TotalTime>6197</o:TotalTime>
    2828  <o:Created>2017-08-09T17:16:00Z</o:Created>
    29   <o:LastSaved>2018-06-19T18:44:00Z</o:LastSaved>
     29  <o:LastSaved>2018-07-18T18:04:00Z</o:LastSaved>
    3030  <o:Pages>1</o:Pages>
    3131  <o:Words>5842</o:Words>
     
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    1652         margin-left:1.75in;
    1653         text-indent:-.25in;}
    1654 @list l7:level5
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    1656         mso-level-tab-stop:none;
    1657         mso-level-number-position:left;
    1658         margin-left:2.25in;
    1659         text-indent:-.25in;}
    1660 @list l7:level6
    1661         {mso-level-number-format:roman-lower;
    1662         mso-level-tab-stop:none;
    1663         mso-level-number-position:right;
    1664         margin-left:2.75in;
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    1666 @list l7:level7
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    1670         text-indent:-.25in;}
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    1676         text-indent:-.25in;}
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    1680         mso-level-number-position:right;
    1681         margin-left:4.25in;
    1682         text-indent:-9.0pt;}
    1683 @list l8
    1684         {mso-list-id:2054574863;
    1685         mso-list-type:hybrid;
    1686         mso-list-template-ids:-1794201240 2114096650 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;}
    1687 @list l8:level1
    1688         {mso-level-tab-stop:none;
    1689         mso-level-number-position:left;
    1690         text-indent:-.25in;}
    1691 @list l8:level2
    1692         {mso-level-number-format:alpha-lower;
    1693         mso-level-tab-stop:none;
    1694         mso-level-number-position:left;
    1695         text-indent:-.25in;}
    1696 @list l8:level3
    1697         {mso-level-number-format:roman-lower;
    1698         mso-level-tab-stop:none;
    1699         mso-level-number-position:right;
    1700         text-indent:-9.0pt;}
    1701 @list l8:level4
    1702         {mso-level-tab-stop:none;
    1703         mso-level-number-position:left;
    1704         text-indent:-.25in;}
    1705 @list l8:level5
    1706         {mso-level-number-format:alpha-lower;
    1707         mso-level-tab-stop:none;
    1708         mso-level-number-position:left;
    1709         text-indent:-.25in;}
    1710 @list l8:level6
    1711         {mso-level-number-format:roman-lower;
    1712         mso-level-tab-stop:none;
    1713         mso-level-number-position:right;
    1714         text-indent:-9.0pt;}
    1715 @list l8:level7
    1716         {mso-level-tab-stop:none;
    1717         mso-level-number-position:left;
    1718         text-indent:-.25in;}
    1719 @list l8:level8
    1720         {mso-level-number-format:alpha-lower;
    1721         mso-level-tab-stop:none;
    1722         mso-level-number-position:left;
    1723         text-indent:-.25in;}
    1724 @list l8:level9
    17251639        {mso-level-number-format:roman-lower;
    17261640        mso-level-tab-stop:none;
     
    17991713</v:shapetype><v:shape id="_x0000_i1025" type="#_x0000_t75" style='width:261pt;
    18001714 height:37.5pt' o:ole="">
    1801  <v:imagedata src="SimpleMagnetic_files/image074.wmz" o:title=""/>
     1715 <v:imagedata src="SimpleMagnetic_files/image076.wmz" o:title=""/>
    18021716</v:shape><![endif]--><![if !vml]><img width=348 height=50
    1803 src="SimpleMagnetic_files/image001.png" v:shapes="_x0000_i1025"><![endif]><!--[if gte mso 9]><xml>
     1717src="SimpleMagnetic_files/image078.png" v:shapes="_x0000_i1025"><![endif]><!--[if gte mso 9]><xml>
    18041718 <o:OLEObject Type="Embed" ProgID="Unknown" ShapeID="_x0000_i1025"
    1805   DrawAspect="Content" ObjectID="_1590921035">
     1719  DrawAspect="Content" ObjectID="_1593424245">
    18061720 </o:OLEObject>
    18071721</xml><![endif]--></p>
    18081722
    1809 <p class=MsoNormal>To have this result, one assumes that the neutron beam is
    1810 not polarized, the sample has no texture and there is only elastic scattering.
    1811 The first term is the ordinary nuclear structure factor found for all
    1812 crystalline materials and the second is the magnetic scattering. Note that the
    1813 result is a sum of squares implying that the nuclear and magnetic scattering
    1814 intensities are summed to give the total that is measured in a magnetic powder
    1815 diffraction experiment. This allows us to model the structure as two separate
    1816 crystalline phases; one consists of the chemical arrangement of all the atoms
    1817 in the crystal structure described with a conventional unit cell and space
    1818 group, and the other contains only the magnetic atoms in a perhaps different
    1819 unit cell with a magnetic space group to describe the atom and magnetic moment
     1723<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
     1724polarized, the sample has no texture and there is only elastic scattering. The
     1725first term is the ordinary nuclear structure factor found for all crystalline
     1726materials and the second is the magnetic scattering. Note that the result is a
     1727sum of squares implying that the nuclear and magnetic scattering intensities
     1728are summed to give the total that is measured in a magnetic powder diffraction
     1729experiment. This allows us to model the structure as two separate crystalline
     1730phases; one consists of the chemical arrangement of all the atoms in the
     1731crystal structure described with a conventional unit cell and space group, and
     1732the other contains only the magnetic atoms in a perhaps different unit cell
     1733with a magnetic space group to describe the atom and magnetic moment
    18201734arrangement. Needless to say both phases must describe the same atomic
    18211735arrangement for the magnetic ions; these will be linked as needed by
     
    18281742<p class=MsoNormal><!--[if gte vml 1]><v:shape id="_x0000_i1026" type="#_x0000_t75"
    18291743 style='width:103.5pt;height:48pt' o:ole="">
    1830  <v:imagedata src="SimpleMagnetic_files/image077.wmz" o:title=""/>
     1744 <v:imagedata src="SimpleMagnetic_files/image079.wmz" o:title=""/>
    18311745</v:shape><![endif]--><![if !vml]><img width=138 height=64
    1832 src="SimpleMagnetic_files/image002.png" v:shapes="_x0000_i1026"><![endif]><!--[if gte mso 9]><xml>
     1746src="SimpleMagnetic_files/image080.png" v:shapes="_x0000_i1026"><![endif]><!--[if gte mso 9]><xml>
    18331747 <o:OLEObject Type="Embed" ProgID="Unknown" ShapeID="_x0000_i1026"
    1834   DrawAspect="Content" ObjectID="_1590921036">
     1748  DrawAspect="Content" ObjectID="_1593424246">
    18351749 </o:OLEObject>
    18361750</xml><![endif]--></p>
     
    18731787
    18741788<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    1875 text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1789text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    18761790style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    18771791style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    19211835
    19221836<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    1923 auto;text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1837auto;text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    19241838style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    19251839style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    19431857
    19441858<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    1945 text-indent:-.25in;mso-list:l3 level1 lfo2'><![if !supportLists]><span
     1859text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    19461860style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    19471861style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
     
    19641878 <v:imagedata src="SimpleMagnetic_files/image005.png" o:title=""/>
    19651879</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
    1966 src="SimpleMagnetic_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
     1880src="SimpleMagnetic_files/image081.png" v:shapes="Picture_x0020_3"><![endif]></span></h2>
    19671881
    19681882<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     
    19741888 <v:imagedata src="SimpleMagnetic_files/image007.png" o:title=""/>
    19751889</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    1976 src="SimpleMagnetic_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1890src="SimpleMagnetic_files/image082.png" v:shapes="Picture_x0020_4"><![endif]></span></p>
    19771891
    19781892<h3>Step 2: Select Limits </h3>
     
    20151929 <v:imagedata src="SimpleMagnetic_files/image009.png" o:title=""/>
    20161930</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=535
    2017 src="SimpleMagnetic_files/image006.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1931src="SimpleMagnetic_files/image083.png" v:shapes="Picture_x0020_5"><![endif]></span></p>
    20181932
    20191933<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
    20201934
    20211935<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    2022 text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1936text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
    20231937style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    20241938style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    20501964
    20511965<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    2052 auto;text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1966auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
    20531967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    20541968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    20761990
    20771991<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    2078 auto;text-indent:-.25in;mso-list:l5 level1 lfo4'><![if !supportLists]><span
     1992auto;text-indent:-.25in;mso-list:l3 level1 lfo4'><![if !supportLists]><span
    20791993style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    20801994style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
     
    21022016 <v:imagedata src="SimpleMagnetic_files/image012.png" o:title=""/>
    21032017</v:shape><![endif]--><![if !vml]><img border=0 width=539 height=278
    2104 src="SimpleMagnetic_files/image008.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
     2018src="SimpleMagnetic_files/image084.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
    21052019
    21062020<h3>Step 4. Check powder pattern indexing</h3>
     
    21232037 <v:imagedata src="SimpleMagnetic_files/image014.png" o:title=""/>
    21242038</v:shape><![endif]--><![if !vml]><img border=0 width=543 height=195
    2125 src="SimpleMagnetic_files/image010.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
     2039src="SimpleMagnetic_files/image085.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
    21262040
    21272041<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    21572071 <v:imagedata src="SimpleMagnetic_files/image016.png" o:title=""/>
    21582072</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=197
    2159 src="SimpleMagnetic_files/image013.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
     2073src="SimpleMagnetic_files/image086.png" v:shapes="Picture_x0020_9"><![endif]></span><br>
    21602074showing the lattice constants for LaMnO3 you had obtained from the <span
    21612075class=SpellE>cif</span> file. Note that the space group is set to that of the <span
     
    21772091 <v:imagedata src="SimpleMagnetic_files/image018.png" o:title=""/>
    21782092</v:shape><![endif]--><![if !vml]><img border=0 width=552 height=473
    2179 src="SimpleMagnetic_files/image015.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     2093src="SimpleMagnetic_files/image087.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
    21802094
    21812095<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    21822096auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
    21832097lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
    2184 that may be space group extinct and/or magnetically extinct. BN: a reflection
    2185 that is space group extinct could still be allowed for magnetic scattering.</p>
     2098that may be space group extinct and/or magnetically extinct. BN: a reflection that
     2099is space group extinct could still be allowed for magnetic scattering.</p>
    21862100
    21872101<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    21952109 <v:imagedata src="SimpleMagnetic_files/image020.png" o:title=""/>
    21962110</v:shape><![endif]--><![if !vml]><img border=0 width=548 height=470
    2197 src="SimpleMagnetic_files/image017.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
     2111src="SimpleMagnetic_files/image088.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    21982112
    21992113<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    22152129 <v:imagedata src="SimpleMagnetic_files/image022.png" o:title=""/>
    22162130</v:shape><![endif]--><![if !vml]><img border=0 width=544 height=466
    2217 src="SimpleMagnetic_files/image019.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
     2131src="SimpleMagnetic_files/image089.png" v:shapes="Picture_x0020_12"><![endif]></span><br>
    22182132Notice that the 1<sup>st</sup> peak (as well as the contaminant) is no longer
    22192133indexed; this is likely to be a magnetic only peak as expected from an
     
    22482162 <v:imagedata src="SimpleMagnetic_files/image024.png" o:title=""/>
    22492163</v:shape><![endif]--><![if !vml]><img border=0 width=540 height=195
    2250 src="SimpleMagnetic_files/image021.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     2164src="SimpleMagnetic_files/image090.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
    22512165
    22522166<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    22922206 <v:imagedata src="SimpleMagnetic_files/image026.png" o:title=""/>
    22932207</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
    2294 src="SimpleMagnetic_files/image023.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
     2208src="SimpleMagnetic_files/image091.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    22952209
    22962210<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    23042218 <v:imagedata src="SimpleMagnetic_files/image028.png" o:title=""/>
    23052219</v:shape><![endif]--><![if !vml]><img border=0 width=256 height=214
    2306 src="SimpleMagnetic_files/image025.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
     2220src="SimpleMagnetic_files/image092.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
    23072221
    23082222<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>It
    2309 is worthwhile noticing that the inversion operator (-1) is red in the latter
    2310 but not in the former since an atom at an inversion center cannot have a
    2311 magnetic moment if there is also spin inversion. More about this later. Press <b
     2223is worthwhile noticing that the inversion operator (-1) is red in the latter but
     2224not in the former since an atom at an inversion center cannot have a magnetic
     2225moment if there is also spin inversion. More about this later. Press <b
    23122226style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23132227mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    23202234
    23212235<p class=MsoNormal>In the previous step we did not have to resort to any
    2322 doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
    2323 vector is zero (in case anyone asks!). To make the magnetic cell from the
    2324 chemical cell we will use the transform tool that is in GSAS-II in the General
    2325 tab for the chemical structure. That tab is</p>
     2236doubling of a cell axis to explain the suite of magnetic reflections, so the
     2237propagation vector is zero (in case anyone asks!). To make the magnetic cell
     2238from the chemical cell we will use the transform tool that is in GSAS-II in the
     2239General tab for the chemical structure. That tab is</p>
    23262240
    23272241<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    23302244 <v:imagedata src="SimpleMagnetic_files/image030.png" o:title=""/>
    23312245</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=307
    2332 src="SimpleMagnetic_files/image027.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     2246src="SimpleMagnetic_files/image093.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
    23332247
    23342248<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    23412255
    23422256<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2343  id="Picture_x0020_17" o:spid="_x0000_i1085" type="#_x0000_t75" style='width:274.5pt;
    2344  height:327pt;visibility:visible;mso-wrap-style:square'>
    2345  <v:imagedata src="SimpleMagnetic_files/image032.png" o:title=""/>
    2346 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
    2347 src="SimpleMagnetic_files/image032.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2257 id="Picture_x0020_76" o:spid="_x0000_i1085" type="#_x0000_t75" style='width:3in;
     2258 height:248.25pt;visibility:visible;mso-wrap-style:square'>
     2259 <v:imagedata src="SimpleMagnetic_files/image094.png" o:title=""/>
     2260</v:shape><![endif]--><![if !vml]><img border=0 width=288 height=331
     2261src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
    23482262
    23492263<p class=MsoNormal>The order of operations for the transformation is given at
    23502264the top of the window; the U vector permits applying an origin shift to the
    2351 atom coordinates before the transformation and the V vector is for an origin
    2352 shift after the transformation. The lattice parameters are transformed by
    2353 changing the metric tensor via</p>
     2265atom coordinates before the transformation and the V vector is for an origin shift
     2266after the transformation. The lattice parameters are transformed by changing
     2267the metric tensor via</p>
    23542268
    23552269<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    23792293<p class=MsoNormal>The dialog box gives an extensive list of commonly used
    23802294transformations for e.g. swapping axes. In this case we are not transforming
    2381 the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
    2382 are not shifting the origin so U &amp; V are zeros. We do want the new phase to
    2383 be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
     2295the unit cell so the matrix is just the unit matrix (ones on diagonal) and we are
     2296not shifting the origin so U &amp; V are zeros. We do want the new phase to be
     2297magnetic so press the <b style='mso-bidi-font-weight:normal'><span
    23842298style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23852299mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
     
    23872301
    23882302<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2389  id="Picture_x0020_30" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:274.5pt;
    2390  height:324.75pt;visibility:visible;mso-wrap-style:square'>
    2391  <v:imagedata src="SimpleMagnetic_files/image033.png" o:title=""/>
    2392 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
    2393 src="SimpleMagnetic_files/image033.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2303 id="Picture_x0020_77" o:spid="_x0000_i1084" type="#_x0000_t75" style='width:215.25pt;
     2304 height:263.25pt;visibility:visible;mso-wrap-style:square'>
     2305 <v:imagedata src="SimpleMagnetic_files/image096.png" o:title=""/>
     2306</v:shape><![endif]--><![if !vml]><img border=0 width=287 height=351
     2307src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
    23942308
    23952309<p class=MsoNormal>This allows one to select possible magnetic lattice
     
    24232337 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
    24242338</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
    2425 src="SimpleMagnetic_files/image029.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2339src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    24262340
    24272341<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
     
    24392353 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
    24402354</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
    2441 src="SimpleMagnetic_files/image031.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2355src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    24422356
    24432357<p class=MsoNormal>This shows all the possible required constraints between the
     
    24582372 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
    24592373</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
    2460 src="SimpleMagnetic_files/image036.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
     2374src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    24612375
    24622376<p class=MsoNormal>This gives the constraints between the two phases for scale
     
    24902404 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
    24912405</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
    2492 src="SimpleMagnetic_files/image038.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2406src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    24932407
    24942408<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
     
    25212435
    25222436<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2523  id="Picture_x0020_26" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:468pt;
    2524  height:231pt;visibility:visible;mso-wrap-style:square'>
     2437 id="_x0000_i1078" type="#_x0000_t75" style='width:468pt;height:231pt;
     2438 visibility:visible;mso-wrap-style:square'>
    25252439 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
    25262440</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
    2527 src="SimpleMagnetic_files/image040.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2441src="SimpleMagnetic_files/image102.png" v:shapes="_x0000_i1078"><![endif]></span></p>
    25282442
    25292443<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
     
    25372451 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
    25382452</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
    2539 src="SimpleMagnetic_files/image042.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2453src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    25402454
    25412455<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
     
    25582472<h3>Step 7. Solving the magnetic structure</h3>
    25592473
    2560 <h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l7 level1 lfo8'><![if !supportLists]><span
     2474<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
    25612475style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
    25622476mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
     
    25772491
    25782492<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2579  id="_x0000_i1076" type="#_x0000_t75" style='width:315.75pt;height:230.25pt;
    2580  visibility:visible;mso-wrap-style:square'>
     2493 id="Picture_x0020_26" o:spid="_x0000_i1076" type="#_x0000_t75" style='width:315.75pt;
     2494 height:230.25pt;visibility:visible;mso-wrap-style:square'>
    25812495 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
    25822496</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
    2583 src="SimpleMagnetic_files/image044.png" v:shapes="_x0000_i1076"><![endif]></span></p>
     2497src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    25842498
    25852499<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    25962510 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
    25972511</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
    2598 src="SimpleMagnetic_files/image046.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2512src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
    25992513
    26002514<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
     
    26122526 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
    26132527</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
    2614 src="SimpleMagnetic_files/image048.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
     2528src="SimpleMagnetic_files/image108.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
    26152529
    26162530<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
     
    26272541 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
    26282542</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
    2629 src="SimpleMagnetic_files/image050.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2543src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
    26302544
    26312545<p class=MsoNormal>The least squares will not begin a refinement of <span
     
    26442558
    26452559<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2646  id="Picture_x0020_38" o:spid="_x0000_i1072" type="#_x0000_t75" style='width:463.5pt;
    2647  height:425.25pt;visibility:visible;mso-wrap-style:square'>
     2560 id="_x0000_i1072" type="#_x0000_t75" style='width:463.5pt;height:425.25pt;
     2561 visibility:visible;mso-wrap-style:square'>
    26482562 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
    26492563</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
    2650 src="SimpleMagnetic_files/image052.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2564src="SimpleMagnetic_files/image113.png" v:shapes="_x0000_i1072"><![endif]></span></p>
    26512565
    26522566<p class=MsoNormal>There does not appear to be any calculated magnetic
     
    26552569
    26562570<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2657  id="Picture_x0020_39" o:spid="_x0000_i1071" type="#_x0000_t75" style='width:463.5pt;
    2658  height:425.25pt;visibility:visible;mso-wrap-style:square'>
     2571 id="_x0000_i1071" type="#_x0000_t75" style='width:463.5pt;height:425.25pt;
     2572 visibility:visible;mso-wrap-style:square'>
    26592573 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
    26602574</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
    2661 src="SimpleMagnetic_files/image054.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2575src="SimpleMagnetic_files/image115.png" v:shapes="_x0000_i1071"><![endif]></span></p>
    26622576
    26632577<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
     
    26762590 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
    26772591</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
    2678 src="SimpleMagnetic_files/image056.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2592src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    26792593
    26802594<p class=MsoNormal>This appears to be a reasonable solution; a more complete
     
    26852599minor-latin'>LaMnO3 try1</span></b>).</p>
    26862600
    2687 <h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l7 level1 lfo8'><![if !supportLists]><span
     2601<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l5 level1 lfo8'><![if !supportLists]><span
    26882602style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
    26892603mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
     
    27052619 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
    27062620</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
    2707 src="SimpleMagnetic_files/image058.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2621src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
    27082622
    27092623<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
     
    27202634 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
    27212635</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
    2722 src="SimpleMagnetic_files/image060.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     2636src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    27232637
    27242638<p class=MsoNormal>Again, one can make the same argument that since the 010
     
    27502664 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
    27512665</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
    2752 src="SimpleMagnetic_files/image062.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2666src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    27532667
    27542668<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
     
    27732687 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
    27742688</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
    2775 src="SimpleMagnetic_files/image064.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2689src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    27762690
    27772691<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    27802694 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
    27812695</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
    2782 src="SimpleMagnetic_files/image066.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2696src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    27832697
    27842698<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
     
    28022716
    28032717<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2804  id="_x0000_i1064" type="#_x0000_t75" style='width:454.5pt;height:396pt;
    2805  visibility:visible;mso-wrap-style:square'>
     2718 id="Picture_x0020_38" o:spid="_x0000_i1064" type="#_x0000_t75" style='width:454.5pt;
     2719 height:396pt;visibility:visible;mso-wrap-style:square'>
    28062720 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
    28072721</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
    2808 src="SimpleMagnetic_files/image068.png" v:shapes="_x0000_i1064"><![endif]></span></p>
     2722src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
    28092723
    28102724<p class=MsoNormal>Looking at the plot, it would seem that the lattice
     
    28252739
    28262740<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2827  id="_x0000_i1063" type="#_x0000_t75" style='width:359.25pt;height:237.75pt;
    2828  visibility:visible;mso-wrap-style:square'>
     2741 id="Picture_x0020_39" o:spid="_x0000_i1063" type="#_x0000_t75" style='width:359.25pt;
     2742 height:237.75pt;visibility:visible;mso-wrap-style:square'>
    28292743 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
    28302744</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
    2831 src="SimpleMagnetic_files/image070.png" v:shapes="_x0000_i1063"><![endif]></span></p>
     2745src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    28322746
    28332747<p class=MsoNormal>Since the scan covers a very wide range in 2<span
     
    28652779 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
    28662780</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
    2867 src="SimpleMagnetic_files/image073.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2781src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
    28682782
    28692783<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
     
    28812795style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    28822796mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U.</span></b>
    2883 <span class=GramE>This</span> will add these parameters as allowed by symmetry
    2884 to the refinement. Now go to the <b style='mso-bidi-font-weight:normal'><span
    2885 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2886 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
    2887 tab for <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2888 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2889 minor-latin'>La <span class=SpellE>Mn</span> O3 mag</span></b> and double click
    2890 the refine tab. Select <b style='mso-bidi-font-weight:normal'><span
    2891 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2892 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>
    2893 &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2894 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2895 minor-latin'>M</span></b>; the <span class=SpellE>Uiso</span> for the <span
    2896 class=SpellE>Mn</span> atom is tied via a constraint to the <span class=SpellE>Mn</span>
    2897 in the other phase. Now select <b style='mso-bidi-font-weight:normal'><span
    2898 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2899 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
    2900 from the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2797This will add these parameters as allowed by symmetry to the refinement. Now go
     2798to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2799mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2800minor-latin'>Atoms</span></b> tab for <b style='mso-bidi-font-weight:normal'><span
     2801style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2802mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
     2803class=SpellE>Mn</span> O3 mag</span></b> and double click the refine tab.
     2804Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2805mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2806minor-latin'>U</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
     2807style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2808mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>;
     2809the <span class=SpellE>Uiso</span> for the <span class=SpellE>Mn</span> atom is
     2810tied via a constraint to the <span class=SpellE>Mn</span> in the other phase.
     2811Now select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2812"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2813minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b> from the <b
     2814style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    29012815mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    29022816minor-latin'>PWDR</span></b> entry and increase the number of terms to <b
     
    29102824style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    29112825mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2912 minor-latin'>W’</span></b> key with the focus on the plot, GSAS-II will show the
    2913 weighted difference curve below the plot</p>
    2914 
    2915 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2916  id="Picture_x0020_1" o:spid="_x0000_i1061" type="#_x0000_t75" style='width:461.25pt;
    2917  height:395.25pt;visibility:visible;mso-wrap-style:square'>
     2826minor-latin'>W’</span></b> key with the focus on the plot, GSAS-II will show
     2827the weighted difference curve below the plot</p>
     2828
     2829<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2830 id="_x0000_i1061" type="#_x0000_t75" style='width:461.25pt;height:395.25pt;
     2831 visibility:visible;mso-wrap-style:square'>
    29182832 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
    29192833</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
    2920 src="SimpleMagnetic_files/image075.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
     2834src="SimpleMagnetic_files/image133.png" v:shapes="_x0000_i1061"><![endif]></span></p>
    29212835
    29222836<p class=MsoNormal>This curve shows a couple of peaks which are from some
     
    29482862
    29492863<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2950  id="Picture_x0020_2" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:461.25pt;
    2951  height:96.75pt;visibility:visible;mso-wrap-style:square'>
     2864 id="_x0000_i1060" type="#_x0000_t75" style='width:461.25pt;height:96.75pt;
     2865 visibility:visible;mso-wrap-style:square'>
    29522866 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
    29532867</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
    2954 src="SimpleMagnetic_files/image112.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     2868src="SimpleMagnetic_files/image135.png" v:shapes="_x0000_i1060"><![endif]></span></p>
    29552869
    29562870<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    29702884 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
    29712885</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
    2972 src="SimpleMagnetic_files/image120.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2886src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    29732887
    29742888<p class=MsoNormal>The plot will show the unit cell contents of <span
     
    29832897 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
    29842898</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
    2985 src="SimpleMagnetic_files/image127.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2899src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
    29862900
    29872901<p class=MsoNormal>This completes this tutorial; you can save the project if
     
    29922906<p class=MsoNormal>The magnetic structure of LaMnO<sub>3</sub> can be
    29932907profoundly changed by addition of Ca in place of some of the La; in this case
    2994 ferromagnetic ordering apparently was obtained. This tutorial will investigate
    2995 that from neutron powder data collected at 50K on the same instrument as the
    2996 first exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data).
    2997 Start GSAS-II if you have not done so already.<o:p></o:p></p>
     2908ferromagnetic ordering apparently was obtained. This tutorial will investigate that
     2909from neutron powder data collected at 50K on the same instrument as the first
     2910exercise (BT1 at NIST; thanks to Qingzhen Huang for providing the data). Start
     2911GSAS-II if you have not done so already.</p>
    29982912
    29992913<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    30022916
    30032917<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    3004 text-indent:-.25in;mso-list:l4 level1 lfo9'><![if !supportLists]><span
     2918text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
    30052919style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    30062920style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    30392953mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    30402954minor-latin;mso-hansi-theme-font:minor-latin'>/data/...</span></b><span
    3041 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> entry
    3042 will bring you to the location where the files have been downloaded. (It is
    3043 also possible to download them manually from <a
     2955style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
     2956entry will bring you to the location where the files have been downloaded. (It
     2957is also possible to download them manually from <a
    30442958href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
    30452959In this case you will need to navigate to the download location manually.)<br>
     
    30502964
    30512965<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    3052 auto;text-indent:-.25in;mso-list:l4 level1 lfo9'><![if !supportLists]><span
     2966auto;text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
    30532967style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    30542968style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    30722986
    30732987<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    3074 text-indent:-.25in;mso-list:l4 level1 lfo9'><![if !supportLists]><span
     2988text-indent:-.25in;mso-list:l2 level1 lfo10'><![if !supportLists]><span
    30752989style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    30762990style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
     
    30933007 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
    30943008</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
    3095 src="SimpleMagnetic_files/image128.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     3009src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    30963010
    30973011<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
     
    31033017 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
    31043018</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
    3105 src="SimpleMagnetic_files/image129.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     3019src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    31063020
    31073021<h3>Step 2: Select Limits </h3>
     
    31383052 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
    31393053</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
    3140 src="SimpleMagnetic_files/image130.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     3054src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    31413055
    31423056<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
    3143 La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub><o:p></o:p></h3>
     3057La<sub>0.7</sub>Ca<sub>0.3</sub>MnO<sub>3</sub></h3>
    31443058
    31453059<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
    3146 text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
     3060text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
    31473061style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    31483062style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    31713085them manually from <a
    31723086href="https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/">https://subversion.xray.aps.anl.gov/pyGSAS/Exercises/SimpleMagnetic/</a>.
    3173 In this case you will need to navigate to the download location manually.)</span><o:p></o:p></p>
     3087In this case you will need to navigate to the download location manually.)</span></p>
    31743088
    31753089<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
    3176 text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
     3090text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
    31773091style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    31783092style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    31973111normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    31983112minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    3199 to continue.<o:p></o:p></p>
     3113to continue.</p>
    32003114
    32013115<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
     
    32073121 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
    32083122</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
    3209 src="SimpleMagnetic_files/image140.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
     3123src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
    32103124
    32113125<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
     
    32213135 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
    32223136</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
    3223 src="SimpleMagnetic_files/image141.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
     3137src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
    32243138
    32253139<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
     
    32293143concern.</p>
    32303144
    3231 <h3>Step 4. Check powder pattern indexing<o:p></o:p></h3>
     3145<h3>Step 4. Check powder pattern indexing</h3>
    32323146
    32333147<p class=MsoNormal>Here the objective is to determine how the reflection
    32343148positions generated from the chemical (“nuclear”) crystal structure lattice
    3235 match up with the peaks observed for this antiferromagnet. <o:p></o:p></p>
     3149match up with the peaks observed for this antiferromagnet. </p>
    32363150
    32373151<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    32453159 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
    32463160</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
    3247 src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
     3161src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
    32483162
    32493163<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
     
    32703184 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
    32713185</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
    3272 src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_49"><![endif]></span><br
     3186src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_49"><![endif]></span><br
    32733187style='mso-special-character:line-break'>
    32743188<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
     
    32763190
    32773191<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
    3278 LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span>
    3279 file. Note that the space group is set to that of the <span class=SpellE>Bravais</span>
     3192LaCaMnO<sub>3</sub> you had obtained from the <span class=SpellE>cif</span> file.
     3193Note that the space group is set to that of the <span class=SpellE>Bravais</span>
    32803194lattice (P m <span class=SpellE>m</span> m) and not the space group for LaCaMnO<sub>3</sub>
    3281 (P b n m).<o:p></o:p></p>
     3195(P b n m).</p>
    32823196
    32833197<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Press
     
    32923206 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
    32933207</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
    3294 src="SimpleMagnetic_files/image146.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
     3208src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
    32953209
    32963210<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
    32973211that almost every observed peak is indexed; even the two weak peaks that are on
    32983212either side of the 1<sup>st</sup> strong peak. More about those later. There is
    3299 also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp; 67.4°2&#920;);
    3300 probably some contaminating minor phase. We’ll have to ignore them. Change the
    3301 space group to <span class=SpellE>Pbnm</span>; the indexing will change.</p>
     3213also a few seemingly misplaced unindexed lines (at 37.4, 53.9 &amp;
     321467.4°2&#920;); probably some contaminating minor phase. We’ll have to ignore
     3215them. Change the space group to <span class=SpellE>Pbnm</span>; the indexing will
     3216change.</p>
    33023217
    33033218<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    33063221 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
    33073222</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
    3308 src="SimpleMagnetic_files/image148.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
     3223src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
    33093224Then check the box <b style='mso-bidi-font-weight:normal'><span
    33103225style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    33113226mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Magnetic<span
    33123227class=GramE>?<span style='font-family:"Times New Roman",serif;font-weight:normal'>;</span></span></span></b>
    3313 the tab will be changed showing some more options<o:p></o:p></p>
     3228the tab will be changed showing some more options</p>
    33143229
    33153230<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'><span
     
    33193234 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
    33203235</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
    3321 src="SimpleMagnetic_files/image150.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
     3236src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
    33223237
    33233238<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
    33243239the sample is ferromagnetic, all the magnetic scattering could be expected to
    33253240coincide with the scattering from the chemical cell. There are no extra
    3326 reflections; making it difficult to discern which spin configuration is appropriate
    3327 without knowing the scattering from the chemical cell. Changing the spins will cause
    3328 the lowest index lines to be extinct (as antiferromagnetic selections are made);
    3329 these can be seen by moving the lower limit to below 10°2&#920;. The problem is
    3330 that they may have no intensity because of the moment directions, e.g. if only <span
    3331 class=SpellE>M<sub>x</sub></span> &#8800; 0, then all F<sub>h00</sub> (parallel
    3332 to the moment) will be zero even if allowed by the magnetic symmetry. Thus, we
    3333 will have to defer this testing until after we have a computed pattern from the
    3334 chemical cell and can compute some trial patterns from the magnetic cell.</p>
    3335 
    3336 <h3>Step 5. Make the magnetic phase<o:p></o:p></h3>
     3241reflections; making it difficult to discern which spin configuration is
     3242appropriate without knowing the scattering from the chemical cell. Changing the
     3243spins will cause the lowest index lines to be extinct (as antiferromagnetic
     3244selections are made); these can be seen by moving the lower limit to below
     324510°2&#920;. The problem is that they may have no intensity because of the
     3246moment directions, e.g. if only <span class=SpellE>M<sub>x</sub></span> &#8800;
     32470, then all F<sub>h00</sub> (parallel to the moment) will be zero even if
     3248allowed by the magnetic symmetry. Thus, we will have to defer this testing
     3249until after we have a computed pattern from the chemical cell and can compute
     3250some trial patterns from the magnetic cell.</p>
     3251
     3252<h3>Step 5. Make the magnetic phase</h3>
    33373253
    33383254<p class=MsoNormal>In the previous step we did not have to resort to any
    3339 doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
    3340 vector is zero (in case anyone asks!). To make the magnetic cell from the
    3341 chemical cell we will use the transform tool that is in GSAS-II in the General
    3342 tab for the chemical structure. That tab is<o:p></o:p></p>
     3255doubling of a cell axis to explain the suite of magnetic reflections, so the
     3256propagation vector is zero (in case anyone asks!). To make the magnetic cell
     3257from the chemical cell we will use the transform tool that is in GSAS-II in the
     3258General tab for the chemical structure. That tab is</p>
    33433259
    33443260<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
     
    33483264 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
    33493265</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
    3350 src="SimpleMagnetic_files/image152.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
     3266src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
    33513267
    33523268<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    33563272"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    33573273minor-latin;mso-bidi-theme-font:minor-latin'>Transform</span></b>; a new popup
    3358 dialog box will appear with stuff needed to effect a cell transformation.<o:p></o:p></p>
     3274dialog box will appear with stuff needed to effect a cell transformation.</p>
    33593275
    33603276<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
    3361 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_54"
    3362  o:spid="_x0000_i1046" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
     3277style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_1"
     3278 o:spid="_x0000_i1046" type="#_x0000_t75" style='width:207.75pt;height:238.5pt;
    33633279 visibility:visible;mso-wrap-style:square'>
    3364  <v:imagedata src="SimpleMagnetic_files/image153.png" o:title=""/>
    3365 </v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
    3366 src="SimpleMagnetic_files/image154.png" v:shapes="Picture_x0020_54"><![endif]></span></p>
     3280 <v:imagedata src="SimpleMagnetic_files/image175.png" o:title=""/>
     3281</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=318
     3282src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    33673283
    33683284<p class=MsoNormal>The order of operations for the transformation is given at
    3369 the top of the window; this was described in the 1<sup>st</sup> part of this tutorial.
    3370 We do want the new phase to be magnetic so press the <b style='mso-bidi-font-weight:
    3371 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3372 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make
    3373 new phase magnetic</span></b> button; the dialog will be redrawn<o:p></o:p></p>
     3285the top of the window; this was described in the 1<sup>st</sup> part of this
     3286tutorial. We do want the new phase to be magnetic so press the <b
     3287style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3288mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     3289minor-latin'>Make new phase magnetic</span></b> button; the dialog will be
     3290redrawn</p>
    33743291
    33753292<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
    3376 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_55"
    3377  o:spid="_x0000_i1045" type="#_x0000_t75" style='width:210pt;height:249pt;
     3293style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
     3294 o:spid="_x0000_i1045" type="#_x0000_t75" style='width:206.25pt;height:252pt;
    33783295 visibility:visible;mso-wrap-style:square'>
    3379  <v:imagedata src="SimpleMagnetic_files/image155.png" o:title=""/>
    3380 </v:shape><![endif]--><![if !vml]><img border=0 width=280 height=332
    3381 src="SimpleMagnetic_files/image156.png" v:shapes="Picture_x0020_55"><![endif]></span></p>
     3296 <v:imagedata src="SimpleMagnetic_files/image179.png" o:title=""/>
     3297</v:shape><![endif]--><![if !vml]><img border=0 width=275 height=336
     3298src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
    33823299
    33833300<p class=MsoNormal>This allows one to select possible magnetic lattice
     
    33873304are using the same nonstandard space group (<span class=SpellE>Pnma</span>) for
    33883305the magnetic cell that is used for the chemical cell. Leave the box at the
    3389 bottom about constraints checked as we want them to tie the two phases
    3390 together.<span style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:
    3391 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3392 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
    3393 to continue; a new popup will appear<o:p></o:p></p>
     3306bottom about constraints checked as we want them to tie the two phases together.<span
     3307style='mso-spacerun:yes'>  </span>Press <b style='mso-bidi-font-weight:normal'><span
     3308style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3309mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
     3310to continue; a new popup will appear</p>
    33943311
    33953312<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
     
    33993316 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
    34003317</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
    3401 src="SimpleMagnetic_files/image158.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
     3318src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
    34023319
    34033320<p class=MsoNormal>This allows one to reject certain atoms that are known to
     
    34063323mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>
    34073324to continue. A new phase will be created and the General tab for it will be
    3408 shown.<o:p></o:p></p>
     3325shown.</p>
    34093326
    34103327<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
     
    34143331 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
    34153332</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
    3416 src="SimpleMagnetic_files/image160.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
     3333src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
    34173334
    34183335<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
     
    34223339class=SpellE>Mn</span> atom. As before the appropriate constraints have been
    34233340built linking the two phases together. Look at Constraints if you wish to see
    3424 them.<o:p></o:p></p>
    3425 
    3426 <h3>Step 6. Select spin configuration<o:p></o:p></h3>
     3341them.</p>
     3342
     3343<h3>Step 6. Select spin configuration</h3>
    34273344
    34283345<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Select
     
    34383355 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
    34393356</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
    3440 src="SimpleMagnetic_files/image194.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
     3357src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
    34413358
    34423359<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
    3443 that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are
    3444 shown with 0.0 for each and the site symmetry is “-1”; an inversion with no
    3445 spin flip allows the site to have a magnetic moment. So the all “black”
    3446 configuration is possible on the basis of the <span class=SpellE>Mn</span> site
    3447 symmetry. If you make one of the spin operators “<b style='mso-bidi-font-weight:
    3448 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3449 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
     3360that <span class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span> are shown
     3361with 0.0 for each and the site symmetry is “-1”; an inversion with no spin flip
     3362allows the site to have a magnetic moment. So the all “black” configuration is
     3363possible on the basis of the <span class=SpellE>Mn</span> site symmetry. If you
     3364make one of the spin operators “<b style='mso-bidi-font-weight:normal'><span
     3365style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3366mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>red</span></b>”
    34503367(say <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    34513368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    34653382 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
    34663383</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
    3467 src="SimpleMagnetic_files/image195.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
     3384src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
    34683385
    34693386<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
     
    34803397 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
    34813398</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
    3482 src="SimpleMagnetic_files/image196.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
     3399src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
    34833400
    34843401<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
     
    34933410class=SpellE>Mx</span>, My &amp; <span class=SpellE>Mz</span>).</p>
    34943411
    3495 <h3>Step 7. Solving the magnetic structure - Trial and Error<o:p></o:p></h3>
     3412<h3>Step 7. Solving the magnetic structure - Trial and Error</h3>
    34963413
    34973414<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>Because
     
    35363453 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
    35373454</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
    3538 src="SimpleMagnetic_files/image197.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
     3455src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
    35393456
    35403457<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
     
    35593476and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    35603477mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3561 minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for refinement;
    3562 change <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3563 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3564 minor-latin'>Goniometer radius</span></b> to <b style='mso-bidi-font-weight:
    3565 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3566 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
     3478minor-latin'>Sample Y <span class=SpellE>displ</span></span></b> for
     3479refinement; change <b style='mso-bidi-font-weight:normal'><span
     3480style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3481mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Goniometer
     3482radius</span></b> to <b style='mso-bidi-font-weight:normal'><span
     3483style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3484mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>650</span></b>
    35673485so the result is in microns. Now do <b style='mso-bidi-font-weight:normal'><span
    35683486style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    35833501the spin configurations.</p>
    35843502
    3585 <h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11'><![if !supportLists]><span
     3503<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
    35863504style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
    35873505mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
     
    36063524 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
    36073525</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
    3608 src="SimpleMagnetic_files/image198.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
     3526src="SimpleMagnetic_files/image208.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
    36093527
    36103528<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
     
    36193537 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
    36203538</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
    3621 src="SimpleMagnetic_files/image199.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
     3539src="SimpleMagnetic_files/image210.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
    36223540
    36233541<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
     
    36293547 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
    36303548</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
    3631 src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
     3549src="SimpleMagnetic_files/image212.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
    36323550
    36333551<p class=MsoNormal>So we test the next possibility.</p>
    36343552
    3635 <h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo11'><![if !supportLists]><span
     3553<h4 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo14'><![if !supportLists]><span
    36363554style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
    36373555mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
    36383556style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
    36393557</span></span></span><![endif]>Test the <span class=SpellE><span class=GramE>rrb</span></span>
    3640 configuration – <span class=SpellE>Pb’n’m</span><o:p></o:p></h4>
     3558configuration – <span class=SpellE>Pb’n’m</span></h4>
    36413559
    36423560<p class=MsoNormal>Since we want to be able to compare results, start a new
     
    36823600 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
    36833601</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
    3684 src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
     3602src="SimpleMagnetic_files/image214.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
    36853603
    36863604<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
     
    36963614 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
    36973615</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
    3698 src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
     3616src="SimpleMagnetic_files/image218.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
    36993617
    37003618<p class=MsoNormal>Let’s test the next one.</p>
    37013619
    3702 <h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
     3620<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
    37033621style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
    37043622mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
    37053623style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
    37063624</span></span></span><![endif]>Test the <span class=SpellE>rbr</span>
    3707 configuration – <span class=SpellE>Pb’nm</span>’<o:p></o:p></h4>
     3625configuration – <span class=SpellE>Pb’nm</span>’</h4>
    37083626
    37093627<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    37473665 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
    37483666</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
    3749 src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
     3667src="SimpleMagnetic_files/image219.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
    37503668
    37513669<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
     
    37603678 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
    37613679</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
    3762 src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
     3680src="SimpleMagnetic_files/image220.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
    37633681
    37643682<p class=MsoNormal>We should now check the last spin configuration.</p>
    37653683
    3766 <h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l6 level1 lfo10'><![if !supportLists]><span
     3684<h4 style='margin-left:.25in;text-indent:-.25in;mso-list:l4 level1 lfo12'><![if !supportLists]><span
    37673685style='mso-fareast-font-family:"Calibri Light";mso-fareast-theme-font:major-latin;
    37683686mso-bidi-font-family:"Calibri Light";mso-bidi-theme-font:major-latin'><span
    37693687style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;
    37703688</span></span></span><![endif]>Test the <span class=SpellE>brr</span>
    3771 configuration – <span class=SpellE>Pbn’m</span>’<o:p></o:p></h4>
     3689configuration – <span class=SpellE>Pbn’m</span>’</h4>
    37723690
    37733691<p class=MsoNormal>As before, start a new GSAS-II with the reference project <b
     
    38023720minor-latin'>Calculate/Refine</span></b>. The residual virtually the same as
    38033721the “<span class=SpellE>rrb</span>” model (Rwp~8.0%) but better than the “<span
    3804 class=SpellE>rbr</span>” one. The plot is very similar<o:p></o:p></p>
     3722class=SpellE>rbr</span>” one. The plot is very similar</p>
    38053723
    38063724<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    38093727 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
    38103728</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
    3811 src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
     3729src="SimpleMagnetic_files/image221.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
    38123730
    38133731<p class=MsoNormal><span class=GramE>and</span> with the strong <span
     
    38203738 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
    38213739</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
    3822 src="SimpleMagnetic_files/image207.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
     3740src="SimpleMagnetic_files/image222.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
    38233741
    38243742<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    38253743
    38263744<p class=MsoNormal>Clearly the “<span class=SpellE>bbb</span>” configuration is
    3827 not correct, but which one of the other three is difficult to choose at present.
    3828 Let’s complete the refinement on each one and see where that leads. All that is
    3829 required is to add the remaining atom parameters (<b style='mso-bidi-font-weight:
    3830 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    3831 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>X</span></b>
    3832 &amp; <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    3833 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    3834 minor-latin'>U</span></b>). For each of the “<span class=SpellE>rrb</span>”, “<span
    3835 class=SpellE>rbr</span>” and “<span class=SpellE>brr</span>” models go to each
    3836 phase <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3745not correct, but which one of the other three is difficult to choose at
     3746present. Let’s complete the refinement on each one and see where that leads.
     3747All that is required is to add the remaining atom parameters (<b
     3748style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     3749mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     3750minor-latin'>X</span></b> &amp; <b style='mso-bidi-font-weight:normal'><span
     3751style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     3752mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U</span></b>).
     3753For each of the “<span class=SpellE>rrb</span>”, “<span class=SpellE>rbr</span>”
     3754and “<span class=SpellE>brr</span>” models go to each phase <b
     3755style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    38373756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    38383757minor-latin'>Atoms</span></b> tab and change the refinement flags to <b
     
    38583777<p class=MsoNormal>Finally, if one examines the Atom tabs for the “<span
    38593778class=SpellE>rrb</span>” and “<span class=SpellE>brr</span>’ models, the <span
    3860 class=GramE>My</span> component of the magnetic moment is quite close to zero (My
    3861 ~0.2) for both. Set it to zero in both cases and add the hold on <b
     3779class=GramE>My</span> component of the magnetic moment is quite close to zero
     3780(My ~0.2) for both. Set it to zero in both cases and add the hold on <b
    38623781style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    38633782mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    38743793indication of where this small difference in residual comes from (“<span
    38753794class=SpellE>rrb</span>” on left &amp; “<span class=SpellE>brr</span>” on
    3876 right).The plots are the square root of intensity and the weighted difference is
    3877 shown below. </p>
     3795right).The plots are the square root of intensity and the weighted difference
     3796is shown below. </p>
    38783797
    38793798<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    38823801 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
    38833802</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
    3884 src="SimpleMagnetic_files/image215.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
     3803src="SimpleMagnetic_files/image223.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
    38853804 id="Picture_x0020_74" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:239.25pt;
    38863805 height:510pt;visibility:visible;mso-wrap-style:square'>
    38873806 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
    38883807</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
    3889 src="SimpleMagnetic_files/image216.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
     3808src="SimpleMagnetic_files/image224.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
    38903809
    38913810<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
     
    39033822 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
    39043823</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
    3905 src="SimpleMagnetic_files/image217.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
     3824src="SimpleMagnetic_files/image225.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
    39063825
    39073826<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
     
    39103829x-axis. A test refinement with <span class=SpellE>Mz</span> = 0 gives a
    39113830slightly poorer fit <span class=SpellE>Rwp</span>=7.596% vs 7.591% and fails to
    3912 put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011) at
    3913 19.82°2&#920; thus confirming that the canting is apparently real.</p>
    3914 
    3915 <p class=MsoNormal>This completes the “simple magnetic structure” tutorials.<o:p></o:p></p>
     3831put any calculated intensity into the 1<sup>st</sup> weak peak (101 &amp; 011)
     3832at 19.82°2&#920; thus confirming that the canting is apparently real.</p>
     3833
     3834<p class=MsoNormal>This completes the “simple magnetic structure” tutorials.</p>
    39163835
    39173836<p class=MsoNormal><o:p>&nbsp;</o:p></p>
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