Changeset 3640 for Tutorials


Ignore:
Timestamp:
Oct 3, 2018 2:08:45 PM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-II
Files:
41 added
3 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/Magnetic-II/Magnetic-II.htm

    r3630 r3640  
    2323  <o:Author>vondreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>12</o:Revision>
    26   <o:TotalTime>1482</o:TotalTime>
     25  <o:Revision>13</o:Revision>
     26  <o:TotalTime>1525</o:TotalTime>
    2727  <o:Created>2018-09-19T19:30:00Z</o:Created>
    28   <o:LastSaved>2018-09-28T18:15:00Z</o:LastSaved>
    29   <o:Pages>23</o:Pages>
    30   <o:Words>3014</o:Words>
    31   <o:Characters>17185</o:Characters>
     28  <o:LastSaved>2018-10-03T19:08:00Z</o:LastSaved>
     29  <o:Pages>1</o:Pages>
     30  <o:Words>3001</o:Words>
     31  <o:Characters>17111</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
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    13081313<h2>Introduction</h2>
    13091314
    1310 <p class=MsoNormal>In this and subsequent tutorials, we will show how GSAS-II
    1311 makes use of the Bilbao crystallographic server (<a
    1312 href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>) <i style='mso-bidi-font-style:
    1313 normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
    1314 href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
    1315 10.0pt;font-family:"Arial",sans-serif'>Perez-<span class=SpellE>Mato</span>,
    1316 JM; <span class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L;
    1317 <span class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI</span><span
    1318 style='font-size:10.0pt;font-family:"Arial",sans-serif;color:windowtext;
    1319 text-decoration:none;text-underline:none'><br>
    1320 </span><i><span style='font-size:10.0pt;font-family:"Arial",sans-serif'>J. of
    1321 Phys.: <span class=SpellE>Condens</span> Matter</span></i><span
    1322 style='font-size:10.0pt;font-family:"Arial",sans-serif'> (2016), <b>28</b>:28601</span></a>)
     1315<p class=MsoNormal>In this tutorials, we continue to show how GSAS-II makes use
     1316of the Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
     1317<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
     1318k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
     1319style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
     1320class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
     1321class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
     1322Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
    13231323to determine magnetic crystal structures. If you have not done so already, you
    13241324may wish to do the Simple Magnetic Structures tutorial first as it contains
    1325 some background information that will not be covered here. To make this work,
    1326 your computer must have an internet connection for GSAS-II to access this site.
    1327 (We will supply the project file that results after k-SUBGROUPSMAG is called in
    1328 case you lack internet access)</p>
     1325some background information that will not be covered here as well as the
     1326Magnetic Structures-I tutorial. To make this work, your computer must have an
     1327internet connection for GSAS-II to access this site. (We will supply the
     1328project file that results after k-SUBGROUPSMAG is called in case you lack
     1329internet access)</p>
    13291330
    13301331<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13311332
    13321333<p class=MsoNormal>In this example, we will determine the magnetic structure
    1333 for Cr2WO6 from neutron data taken on HB2A at the HIFR Oak Ridge National
    1334 Laboratory at 4K and &#955;=2.4067Å. The material begins to order <span
    1335 class=SpellE>antiferromagnetically</span> at ~90K and becomes apparently fully
    1336 ordered at ~30K. We also have a data set taken with the sample at 150K which
    1337 can be used to get a refinement of the chemical structure beforehand. The
    1338 chemical structure is P4<sub>2</sub>/<span class=SpellE>mnm</span> with
    1339 a=4.58328 Å and c=8.85289 Å. As we will see, in this <span class=SpellE>cae</span>
    1340 the magnetic space group is a subgroup of the parent chemical one but is
    1341 orthorhombic and not tetragonal like the parent. We will use <span
    1342 class=SpellE>k_SUBGROUPSMAG</span> to help sort this out.</p>
     1334for Cr<sub>2</sub>WO<sub>6</sub> from neutron data taken on HB2A at the HIFR
     1335Oak Ridge National Laboratory at 4K and &#955;=2.4067Å. The material begins to
     1336order <span class=SpellE>antiferromagnetically</span> at ~90K and becomes
     1337apparently fully ordered at ~30K. We also have a data set taken with the sample
     1338at 150K which can be used to get a refinement of the chemical structure
     1339beforehand. The chemical structure is P4<sub>2</sub>/<span class=SpellE>mnm</span>
     1340with a=4.58328 Å and c=8.85289 Å. As we will see, in this case the magnetic
     1341space group is a subgroup of the parent chemical one but is orthorhombic and
     1342not tetragonal like the parent. We will use <span class=SpellE>k_SUBGROUPSMAG</span>
     1343to help sort this out.</p>
    13431344
    13441345<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    13491350<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13501351
    1351 <h2>Refining the 150K structure</h2>
    1352 
    1353 <h3>Step 1. Read in the data file</h3>
     1352<h1>Refining the 150K structure</h1>
     1353
     1354<h2>Step 1. Read in the data file</h2>
    13541355
    13551356<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
     
    14521453 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    14551456 style='width:339.75pt;height:222.75pt;visibility:visible;mso-wrap-style:square'>
    14561457 <v:imagedata src="Magnetic-II_files/image001.png" o:title=""/>
    14571458</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=297
    1458 src="Magnetic-II_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    1459 
    1460 <p class=MsoNormal><span class=GramE>and</span> the plot window will show the
    1461 powder pattern</p>
     1459src="Magnetic-II_files/image007.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1460
     1461<p class=MsoNormal style='text-indent:.25in'><span class=GramE>and</span> the
     1462plot window will show the powder pattern</p>
    14621463
    14631464<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto'><span
    14641465style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2"
    1465  o:spid="_x0000_i1061" type="#_x0000_t75" style='width:341.25pt;height:348.75pt;
     1466 o:spid="_x0000_i1062" type="#_x0000_t75" style='width:341.25pt;height:348.75pt;
    14661467 visibility:visible;mso-wrap-style:square'>
    14671468 <v:imagedata src="Magnetic-II_files/image003.png" o:title=""/>
    14681469</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=465
    1469 src="Magnetic-II_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1470src="Magnetic-II_files/image008.png" v:shapes="Picture_x0020_2"><![endif]></span></p>
    14701471
    14711472<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>We
    14721473will leave the limits alone for this purpose.</p>
    14731474
    1474 <h3>Step 2. Read in the chemical structure for Cr2WO6</h3>
     1475<h2>Step 2. Read in the chemical structure for Cr<sub>2</sub>WO<sub>6</sub></h2>
    14751476
    14761477<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
     
    14811482mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    14821483minor-latin'>Import/Phase/from CIF file</span></b> menu item to read the phase
    1483 information for CrWO6 into the current GSAS-II project. This read option is set
    1484 to read Crystallographic Information Files (CIF). Other submenu items will read
    1485 phase information in other formats.<span style='mso-spacerun:yes'> 
    1486 </span>Because you used <span style='mso-fareast-font-family:Calibri;
    1487 mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
     1484information for Cr<sub>2</sub>WO<sub>6</sub> into the current GSAS-II project.
     1485This read option is set to read Crystallographic Information Files (CIF). Other
     1486submenu items will read phase information in other formats.<span
     1487style='mso-spacerun:yes'>  </span>Because you used <span style='mso-fareast-font-family:
     1488Calibri;mso-fareast-theme-font:minor-latin'>the </span><b style='mso-bidi-font-weight:
    14881489normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14891490minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
     
    15391540minor-latin'>OK</span></b>. The General tab for the phase is shown next<br>
    15401541<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3"
    1541  o:spid="_x0000_i1060" type="#_x0000_t75" style='width:342.75pt;height:177pt;
     1542 o:spid="_x0000_i1061" type="#_x0000_t75" style='width:342.75pt;height:177pt;
    15421543 visibility:visible;mso-wrap-style:square'>
    15431544 <v:imagedata src="Magnetic-II_files/image005.png" o:title=""/>
    15441545</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=236
    1545 src="Magnetic-II_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1546src="Magnetic-II_files/image009.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    15461547
    15471548<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15481549
    1549 <h3>Step 3. Structure refinement</h3>
     1550<h2>Step 3. Structure refinement</h2>
    15501551
    15511552<p class=MsoNormal>We are now ready for initial refinement of scale and
     
    15701571mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15711572minor-latin'>Sample X &amp; <span class=SpellE>Ydispl</span>.</span></b> Then
    1572 go to the Cr2WO6 phase and set the lattice parameter refinement. Do <b
    1573 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1574 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1575 minor-latin'>Calculate/Refine</span></b>; the residual will be much improved (<span
    1576 class=SpellE>wR</span>=12.9%). Interestingly, the sample position is displaced
    1577 by ~ -5.9mm along the X-direction &amp; ~ -1.8mm in the Y-direction. Finally,
    1578 go to the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1573go to the <b style='mso-bidi-font-weight:normal'>Cr2WO6</b> phase and set the
     1574lattice parameter refinement. Do <b style='mso-bidi-font-weight:normal'><span
     1575style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1576mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
     1577the residual will be much improved (<span class=SpellE>wR</span>=12.9%).
     1578Interestingly, the sample position is displaced by ~ -5.9mm along the
     1579X-direction &amp; ~ -1.8mm in the Y-direction. Finally, go to the <b
     1580style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    15791581mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    15801582minor-latin'>Atoms</span></b> tab and set refinement flags X &amp; U for all
     
    15891591structure study.</p>
    15901592
    1591 <h2>The magnetic structure of Cr<sub>2</sub>WO<sub>6</sub></h2>
    1592 
    1593 <h3>Step 1. Read in the data file</h3>
     1593<h1>The magnetic structure of Cr<sub>2</sub>WO<sub>6</sub></h1>
     1594
     1595<h2>Step 1. Read in the data file</h2>
    15941596
    15951597<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span
     
    16621664style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16631665mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1664 minor-latin'>GSAS-II data tree</span></b> window will have several entries </p>
    1665 
    1666 <h3><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
    1667  o:spid="_x0000_i1059" type="#_x0000_t75" style='width:359.25pt;height:226.5pt;
     1666minor-latin'>GSAS-II data tree</span></b> window will have several entries<br>
     1667<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_4"
     1668 o:spid="_x0000_i1060" type="#_x0000_t75" style='width:324.75pt;height:204.75pt;
    16681669 visibility:visible;mso-wrap-style:square'>
    16691670 <v:imagedata src="Magnetic-II_files/image010.png" o:title=""/>
    1670 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=302
    1671 src="Magnetic-II_files/image033.png" v:shapes="Picture_x0020_4"><![endif]></span></h3>
    1672 
    1673 <p class=MsoNormal><span class=GramE>and</span> the plot window will show the
    1674 powder pattern</p>
    1675 
    1676 <h3><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
    1677  o:spid="_x0000_i1058" type="#_x0000_t75" style='width:360.75pt;height:369pt;
     1671</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=273
     1672src="Magnetic-II_files/image011.png" v:shapes="Picture_x0020_4"><![endif]></span><br>
     1673and the plot window will show the powder pattern<br>
     1674<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
     1675 o:spid="_x0000_i1059" type="#_x0000_t75" style='width:325.5pt;height:333pt;
    16781676 visibility:visible;mso-wrap-style:square'>
    16791677 <v:imagedata src="Magnetic-II_files/image012.png" o:title=""/>
    1680 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=492
    1681 src="Magnetic-II_files/image034.png" v:shapes="Picture_x0020_5"><![endif]></span></h3>
    1682 
    1683 <p class=MsoNormal>We will use the default limits.</p>
    1684 
    1685 <h3>Step 2. Read in the chemical structure for Cr2WO6</h3>
    1686 
    1687 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
     1678</v:shape><![endif]--><![if !vml]><img border=0 width=434 height=444
     1679src="Magnetic-II_files/image013.png" v:shapes="Picture_x0020_5"><![endif]></span><br>
     1680<span class=GramE>We</span> will use the default limits.</p>
     1681
     1682<h2>Step 2. Read in the chemical structure for Cr<sub>2</sub>WO<sub>6</sub></h2>
     1683
     1684<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
     1685text-indent:-.25in;mso-list:l0 level1 lfo8'><![if !supportLists]><span
    16881686style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    16891687style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
     
    16911689mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16921690minor-latin'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</span></b>
    1693 menu item to read the phase information for CrWO6 into the current GSAS-II
    1694 project. The file you want is the one from the 1<sup>st</sup> part of this
    1695 tutorial and should be in your current directory. This read option is set to
    1696 read from other GSAS-II project files. Other submenu items can read phase
    1697 information in other formats.<span style='mso-spacerun:yes'>  </span></p>
     1691menu item to read the phase information for Cr<sub>2</sub>WO<sub>6</sub> into
     1692the current GSAS-II project. The file you want is the one from the 1<sup>st</sup>
     1693part of this tutorial and should be in your current directory. This read option
     1694is set to read from other GSAS-II project files. Other submenu items can read
     1695phase information in other formats.<span style='mso-spacerun:yes'>  </span></p>
    16981696
    16991697<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto;
     
    17231721to continue.</p>
    17241722
    1725 <p class=MsoNormal>Next is the histogram selection window; this connects the
    1726 phase to the data so it can be used in subsequent calculations.<span
    1727 style='mso-no-proof:yes'> </span>Select the histogram (or press <b
    1728 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1723<p class=MsoNormal style='margin-left:.25in'>Next is the histogram selection
     1724window; this connects the phase to the data so it can be used in subsequent
     1725calculations.<span style='mso-no-proof:yes'> </span>Select the histogram (or
     1726press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17291727mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    17301728minor-latin'>Set All</span></b>) and press <b style='mso-bidi-font-weight:normal'><span
     
    17331731The General tab for the phase is shown next<br>
    17341732<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
    1735  o:spid="_x0000_i1057" type="#_x0000_t75" style='width:362.25pt;height:228pt;
     1733 o:spid="_x0000_i1058" type="#_x0000_t75" style='width:342.75pt;height:3in;
    17361734 visibility:visible;mso-wrap-style:square'>
    17371735 <v:imagedata src="Magnetic-II_files/image014.png" o:title=""/>
    1738 </v:shape><![endif]--><![if !vml]><img border=0 width=483 height=304
    1739 src="Magnetic-II_files/image035.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
    1740 
    1741 <h3>Step 3. Check powder pattern indexing</h3>
     1736</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=288
     1737src="Magnetic-II_files/image015.png" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1738
     1739<h2>Step 3. Check powder pattern indexing</h2>
    17421740
    17431741<p class=MsoNormal>Here the objective is to determine how the reflection
     
    17451743match up with the peaks observed for this antiferromagnet. </p>
    17461744
    1747 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l4 level1 lfo10'><![if !supportLists]><span
     1745<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
     1746text-indent:-.25in;mso-list:l4 level1 lfo10'><![if !supportLists]><span
    17481747style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    17491748style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
     
    17531752histogram (begins with PWDR); the Indexing controls will be shown<br>
    17541753<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
    1755  o:spid="_x0000_i1056" type="#_x0000_t75" style='width:323.25pt;height:111pt;
     1754 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:342.75pt;height:117.75pt;
    17561755 visibility:visible;mso-wrap-style:square'>
    17571756 <v:imagedata src="Magnetic-II_files/image016.png" o:title=""/>
    1758 </v:shape><![endif]--><![if !vml]><img border=0 width=431 height=148
    1759 src="Magnetic-II_files/image036.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
    1760 
    1761 <p class=MsoNormal style='margin-left:.5in'>This can be use lattice parameters
     1757</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=157
     1758src="Magnetic-II_files/image017.png" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1759
     1760<p class=MsoNormal style='margin-left:.25in'>This can be use lattice parameters
    17621761&amp; space groups to generate expected reflection positions to check against
    17631762the peaks in the powder pattern. </p>
    17641763
    1765 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
     1764<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
     1765text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
    17661766style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    17671767style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>One
     
    17851785and the Indexing controls will be change<br>
    17861786<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
    1787  o:spid="_x0000_i1055" type="#_x0000_t75" style='width:335.25pt;height:114pt;
     1787 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:342pt;height:116.25pt;
    17881788 visibility:visible;mso-wrap-style:square'>
    17891789 <v:imagedata src="Magnetic-II_files/image018.png" o:title=""/>
    1790 </v:shape><![endif]--><![if !vml]><img border=0 width=447 height=152
    1791 src="Magnetic-II_files/image037.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
    1792 
    1793 <p class=MsoNormal style='margin-left:.5in'><span class=GramE>showing</span>
     1790</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=155
     1791src="Magnetic-II_files/image019.png" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1792
     1793<p class=MsoNormal style='margin-left:.25in'><span class=GramE>showing</span>
    17941794the lattice constants for Cr<sub>2</sub>WO<sub>6</sub> you had obtained from
    17951795the <span class=SpellE>gpx</span> file and the powder pattern will change
     
    18011801change showing the new lines.</p>
    18021802
    1803 <p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1804  id="Picture_x0020_10" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:324pt;
    1805  height:331.5pt;visibility:visible;mso-wrap-style:square'>
     1803<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1804 id="Picture_x0020_10" o:spid="_x0000_i1055" type="#_x0000_t75" style='width:340.5pt;
     1805 height:348.75pt;visibility:visible;mso-wrap-style:square'>
    18061806 <v:imagedata src="Magnetic-II_files/image020.png" o:title=""/>
    1807 </v:shape><![endif]--><![if !vml]><img border=0 width=432 height=442
    1808 src="Magnetic-II_files/image038.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
    1809 
    1810 <p class=MsoNormal style='margin-left:.5in'>Notice that every peak (apart from
    1811 some junk!) is indexed, especially the intense lowest angle peak. Put the cursor
    1812 on it to identify it (001) as that will be useful in selecting possible
     1807</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=465
     1808src="Magnetic-II_files/image021.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1809
     1810<p class=MsoNormal style='margin-left:.25in'>Notice that every peak (apart from
     1811some junk!) is indexed, especially the intense lowest angle peak. Put the
     1812cursor on it to identify it (001) as that will be useful in selecting possible
    18131813magnetic structures. In this case ones with only <span class=SpellE>mz</span>
    18141814allowed by symmetry are not the correct ones. No doubling of the unit cell
     
    18171817= 0<span class=GramE>,0,0</span>; this will be needed in the next step.</p>
    18181818
    1819 <p class=MsoListParagraph style='text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
     1819<p class=MsoListParagraph style='margin-left:.25in;mso-add-space:auto;
     1820text-indent:-.25in;mso-list:l5 level1 lfo12'><![if !supportLists]><span
    18201821style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    18211822style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Reset
     
    18301831Cell</span></b> again if you wish).</p>
    18311832
    1832 <h3>Step 4. Run k-SUBGROUPSMAG</h3>
    1833 
    1834 <p class=MsoNormal>In this next step, you will be accessing the Bilbao
    1835 crystallographic server so you must be connected to the internet. In the Cell
    1836 Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
    1837 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1838 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
    1839 k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
    1840 
    1841 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1842  id="_x0000_i1053" type="#_x0000_t75" style='width:166.5pt;height:278.25pt;
     1833<h2>Step 4. Run k-SUBGROUPSMAG</h2>
     1834
     1835<p class=MsoNormal>In this next step, you will be accessing the Bilbao crystallographic
     1836server so you must be connected to the internet. In the Cell Index/Refine menu
     1837select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1838mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1839minor-latin'>Run k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
     1840
     1841<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1842 id="_x0000_i1054" type="#_x0000_t75" style='width:182.25pt;height:299.25pt;
    18431843 visibility:visible;mso-wrap-style:square'>
    1844  <v:imagedata src="Magnetic-II_files/image022.png" o:title=""/>
    1845 </v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1846 src="Magnetic-II_files/image022.png" v:shapes="_x0000_i1053"><![endif]></span></p>
     1844 <v:imagedata src="Magnetic-II_files/image024.png" o:title=""/>
     1845</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
     1846src="Magnetic-II_files/image024.png" v:shapes="_x0000_i1054"><![endif]></span></p>
    18471847
    18481848<p class=MsoNormal>These are the controls for running the Bilbao routine. The
     
    18641864
    18651865<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1866  id="Picture_x0020_11" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:357.75pt;
     1866 id="Picture_x0020_11" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:357.75pt;
    18671867 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    18681868 <v:imagedata src="Magnetic-II_files/image023.png" o:title=""/>
    18691869</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1870 src="Magnetic-II_files/image039.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1870src="Magnetic-II_files/image026.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    18711871
    18721872<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    18941894
    18951895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1896  id="Picture_x0020_13" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:358.5pt;
    1897  height:328.5pt;visibility:visible;mso-wrap-style:square'>
    1898  <v:imagedata src="Magnetic-II_files/image025.png" o:title=""/>
    1899 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=438
    1900 src="Magnetic-II_files/image040.png" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1896 id="_x0000_i1052" type="#_x0000_t75" style='width:359.25pt;height:319.5pt;
     1897 visibility:visible;mso-wrap-style:square'>
     1898 <v:imagedata src="Magnetic-II_files/image028.png" o:title=""/>
     1899</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=426
     1900src="Magnetic-II_files/image030.png" v:shapes="_x0000_i1052"><![endif]></span></p>
    19011901
    19021902<p class=MsoNormal>The table shows all the magnetic space groups that are
     
    19061906suitable magnetic space group. The ones marked ‘Keep’ have a possibly magnetic
    19071907Cr atom based on the magnetic site symmetries of the transformed atom positions
    1908 (there may be more than one). Each entry also shows the transformation matrix
    1909 in symbolic form and the necessary origin shift so that the new structure is
     1908(there may be more than one – see the <span class=SpellE>Uniq</span> column for
     1909how many there are). Each entry also shows the transformation matrix in
     1910symbolic form and the necessary origin shift so that the new structure is
    19101911properly positioned to satisfy the new space group. There are almost 90 entries
    19111912in this table; one of them is the correct one so we have some searching to do.</p>
    19121913
    1913 <h3>Step 5. Checking indexing</h3>
     1914<h2>Step 5. Checking indexing</h2>
    19141915
    19151916<p class=MsoNormal>The process here is simple (if a bit tedious); simply select
    1916 try for any row marked Keep. If the calculated pattern doesn’t index the peaks
    1917 (especially the 1<sup>st</sup> one), <span class=SpellE>unKeep</span> it and
    1918 try the next one. Go at least as far as the 62<sup>th</sup> row which covers
    1919 the tetragonal and orthorhombic space groups.</p>
    1920 
    1921 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1922  id="Picture_x0020_14" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt;
    1923  height:328.5pt;visibility:visible;mso-wrap-style:square'>
    1924  <v:imagedata src="Magnetic-II_files/image027.png" o:title=""/>
    1925 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=438
    1926 src="Magnetic-II_files/image041.png" v:shapes="Picture_x0020_14"><![endif]></span></p>
    1927 
    1928 <p class=MsoNormal>There are only 4 tetragonal ones and ~20 orthorhombic ones.
     1917<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1918mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1919minor-latin'>Try</span></b> for any row marked Keep. If the calculated pattern
     1920doesn’t index the peaks (especially the 1<sup>st</sup> one), <span
     1921class=SpellE>unKeep</span> it and try the next one. Go at least as far as the
     192262<sup>th</sup> row which covers the tetragonal and orthorhombic space groups.
     1923Alternatively, one could change the filters on the space groups to be <span
     1924class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1925"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1926minor-latin;mso-bidi-theme-font:minor-latin'>Keep</span></b>ed</span> by only
     1927choosing those with just one magnetic Cr (see the <span class=SpellE>Uniq</span>
     1928column for these). Double <span class=SpellE>ckick</span> the Keep column
     1929heading; a small popup dialog will appear</p>
     1930
     1931<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1932 id="Picture_x0020_41" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:168pt;
     1933 height:110.25pt;visibility:visible;mso-wrap-style:square'>
     1934 <v:imagedata src="Magnetic-II_files/image061.png" o:title=""/>
     1935</v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147
     1936src="Magnetic-II_files/image061.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     1937
     1938<p class=MsoNormal>Select Cr+3 from the test for mag atoms item and enter 1 for
     1939max unique (don’t forget to press Enter for this one; then press Ok. The Unit
     1940Cell List will be redrawn</p>
     1941
     1942<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1943 id="Picture_x0020_43" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt;
     1944 height:318.75pt;visibility:visible;mso-wrap-style:square'>
     1945 <v:imagedata src="Magnetic-II_files/image062.png" o:title=""/>
     1946</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=425
     1947src="Magnetic-II_files/image063.png" v:shapes="Picture_x0020_43"><![endif]></span></p>
     1948
     1949<p class=MsoNormal>Now do the Try of each one marked Keep; there are fewer than
     1950before since only those with 1 <span class=SpellE>Uniq</span> are marked Keep.</p>
     1951
     1952<p class=MsoNormal>There are no tetragonal ones and only 4 orthorhombic ones.
    19291953Most likely, the correct one will have only one Cr atom position with m<sub>x</sub>
    19301954and/or m<sub>y</sub> moments allowed; no solutions with just <span
     
    19331957each examining the Cr atom moments with this criteria.</p>
    19341958
    1935 <h3>Step 6. Select 1<sup>st</sup> magnetic structure</h3>
     1959<h2>Step 6. Select 1<sup>st</sup> magnetic structure</h2>
    19361960
    19371961<p class=MsoNormal><span style='mso-spacerun:yes'> </span>Select the <b
     
    19461970 <v:imagedata src="Magnetic-II_files/image029.png" o:title=""/>
    19471971</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=302
    1948 src="Magnetic-II_files/image042.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1972src="Magnetic-II_files/image064.png" v:shapes="Picture_x0020_15"><![endif]></span></p>
    19491973
    19501974<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    19541978
    19551979<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1956  id="Picture_x0020_16" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:210pt;
    1957  height:222.75pt;visibility:visible;mso-wrap-style:square'>
    1958  <v:imagedata src="Magnetic-II_files/image031.png" o:title=""/>
    1959 </v:shape><![endif]--><![if !vml]><img border=0 width=280 height=297
    1960 src="Magnetic-II_files/image031.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1980 id="Picture_x0020_44" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:195pt;
     1981 height:200.25pt;visibility:visible;mso-wrap-style:square'>
     1982 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/>
     1983</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=267
     1984src="Magnetic-II_files/image065.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    19611985
    19621986<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
     
    19691993
    19701994<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1971  id="Picture_x0020_17" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:297pt;
    1972  height:108pt;visibility:visible;mso-wrap-style:square'>
    1973  <v:imagedata src="Magnetic-II_files/image032.png" o:title=""/>
    1974 </v:shape><![endif]--><![if !vml]><img border=0 width=396 height=144
    1975 src="Magnetic-II_files/image032.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    1976 
    1977 <p class=MsoNormal>This solution only allows moments on two Cr atoms to be
    1978 along z; this was not allowed because of the strong 001 reflection. Press <b
    1979 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1980 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1981 minor-latin'>Delete</span></b>; it will be marked <span class=SpellE>unKeep</span>
    1982 in the Unit Cell List (it will not be removed from the list). Try the next one
    1983 and keep repeating this until a structure is found that is plausible (#34 <span
    1984 class=SpellE>Cmm’m</span>’ has <span class=SpellE>Mx</span> moment components);
    1985 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1986 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1987 minor-latin'>No</span></b> since it has 2 Cr positions and we’d like to find
    1988 one with just one Cr atom. Pressing No leaves the Keep designation alone (do
    1989 keep track of where you are so you don’t keep trying it again) in case we want
    1990 to go back to it. A few more tests and you will reach #40 P <span class=SpellE>n’nm</span>’
    1991 which has <span class=SpellE>Mx</span> &amp; My allowed moments on a single Cr
    1992 atom. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1993 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1994 minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b>. The project will
    1995 be saved first, then a file dialog box will appear offering a project name for
    1996 this magnetic structure. It is named with the number from the space group list;
    1997 press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1998 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1999 minor-latin'>Save.</span></b> The new project will be opened to the General tab
    2000 for <span class=SpellE>Pn’nm</span>’ magnetic phase just created.</p>
     1995 id="Picture_x0020_45" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:264.75pt;
     1996 height:92.25pt;visibility:visible;mso-wrap-style:square'>
     1997 <v:imagedata src="Magnetic-II_files/image066.png" o:title=""/>
     1998</v:shape><![endif]--><![if !vml]><img border=0 width=353 height=123
     1999src="Magnetic-II_files/image066.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2000
     2001<p class=MsoNormal>This one, #40 P <span class=SpellE>n’nm</span>’, has <span
     2002class=SpellE>Mx</span> &amp; My allowed moments on a single Cr atom. Press <b
     2003style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2005minor-latin'>Yes</span></b>. The project will be saved first, then a file
     2006dialog box will appear offering a project name for this magnetic structure. It
     2007is named with the number from the space group list; press <b style='mso-bidi-font-weight:
     2008normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2009minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save.</span></b>
     2010The new project will be opened to the General tab for <span class=SpellE>Pn’nm</span>’
     2011magnetic phase just created.</p>
    20012012
    20022013<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20052016 <v:imagedata src="Magnetic-II_files/image043.png" o:title=""/>
    20062017</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=305
    2007 src="Magnetic-II_files/image044.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     2018src="Magnetic-II_files/image067.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    20082019
    20092020<p class=MsoNormal>Now select the Atoms tab for the magnetic phase</p>
     
    20142025 <v:imagedata src="Magnetic-II_files/image045.png" o:title=""/>
    20152026</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=100
    2016 src="Magnetic-II_files/image046.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2027src="Magnetic-II_files/image068.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20172028
    20182029<p class=MsoNormal>You’ll see that both <span class=SpellE><b style='mso-bidi-font-weight:
     
    20492060 <v:imagedata src="Magnetic-II_files/image047.png" o:title=""/>
    20502061</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=99
    2051 src="Magnetic-II_files/image048.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2062src="Magnetic-II_files/image070.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20522063
    20532064<p class=MsoNormal>Select the one atom and do <span class=GramE><b
     
    20652076 <v:imagedata src="Magnetic-II_files/image049.png" o:title=""/>
    20662077</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2067 src="Magnetic-II_files/image050.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2078src="Magnetic-II_files/image072.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    20682079
    20692080<p class=MsoNormal>This is an antiferromagnetic structure. Now select the Atoms
     
    20852096 <v:imagedata src="Magnetic-II_files/image051.png" o:title=""/>
    20862097</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2087 src="Magnetic-II_files/image052.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2098src="Magnetic-II_files/image074.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    20882099
    20892100<p class=MsoNormal><span class=GramE>which</span> is now a ferromagnetic
     
    21082119style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    21092120mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Constraints</span></b>
    2110 entry<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
     2121entry<br>
     2122<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23"
    21112123 o:spid="_x0000_i1041" type="#_x0000_t75" style='width:360.75pt;height:159pt;
    21122124 visibility:visible;mso-wrap-style:square'>
    21132125 <v:imagedata src="Magnetic-II_files/image053.png" o:title=""/>
    21142126</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=212
    2115 src="Magnetic-II_files/image054.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2127src="Magnetic-II_files/image076.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    21162128
    21172129<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    21322144the project (it still might be useful).</p>
    21332145
    2134 <h3>Step 7. Select 2nd magnetic structure</h3>
     2146<h2>Step 7. Select 2nd magnetic structure</h2>
    21352147
    21362148<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    21372149
    2138 <p class=MsoNormal>To continue the selection process, we need to use the saved project
    2139 used for the first selection because it contains the table of possible magnetic
    2140 space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
     2150<p class=MsoNormal>To continue the selection process, we need to use the saved
     2151project used for the first selection because it contains the table of possible
     2152magnetic space groups generated by k-SUBGROUPSMAG. Do <b style='mso-bidi-font-weight:
    21412153normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    21422154minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Open
     
    21552167 <v:imagedata src="Magnetic-II_files/image055.png" o:title=""/>
    21562168</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=253
    2157 src="Magnetic-II_files/image056.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2169src="Magnetic-II_files/image097.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21582170
    21592171<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    21632175
    21642176<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2165  id="Picture_x0020_25" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:210pt;
    2166  height:222.75pt;visibility:visible;mso-wrap-style:square'>
    2167  <v:imagedata src="Magnetic-II_files/image057.png" o:title=""/>
    2168 </v:shape><![endif]--><![if !vml]><img border=0 width=280 height=297
    2169 src="Magnetic-II_files/image057.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    2170 
    2171 <p class=MsoNormal>We have already skipped the <span class=SpellE>Cmmm</span>
    2172 set of phases since each had 2 magnetic Cr atoms and tried #40 (<span
    2173 class=SpellE>Pn’nm</span>’), so let’s try <b style='mso-bidi-font-weight:normal'><span
    2174 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2175 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>(43) <span
    2176 class=SpellE>Pnn’m</span></span></b> next. Select it and press <b
    2177 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2178 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2179 minor-latin'>OK</span></b>; a popup will appear</p>
     2177 id="Picture_x0020_46" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:195pt;
     2178 height:200.25pt;visibility:visible;mso-wrap-style:square'>
     2179 <v:imagedata src="Magnetic-II_files/image065.png" o:title=""/>
     2180</v:shape><![endif]--><![if !vml]><img border=0 width=260 height=267
     2181src="Magnetic-II_files/image065.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
     2182
     2183<p class=MsoNormal>We have already tried #40 (<span class=SpellE>Pn’nm</span>’),
     2184so let’s try <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2185"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2186minor-latin;mso-bidi-theme-font:minor-latin'>(43) <span class=SpellE>Pnn’m</span></span></b>
     2187next. Select it and press <b style='mso-bidi-font-weight:normal'><span
     2188style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2189mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>;
     2190a popup will appear</p>
    21802191
    21812192<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22012212 <v:imagedata src="Magnetic-II_files/image059.png" o:title=""/>
    22022213</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=257
    2203 src="Magnetic-II_files/image060.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2214src="Magnetic-II_files/image098.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    22042215
    22052216<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
     
    22132224 <v:imagedata src="Magnetic-II_files/image069.png" o:title=""/>
    22142225</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=96
    2215 src="Magnetic-II_files/image077.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2226src="Magnetic-II_files/image099.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    22162227
    22172228<p class=MsoNormal>Again <span class=SpellE>Mx</span> &amp; <span class=GramE>My
     
    22402251 <v:imagedata src="Magnetic-II_files/image071.png" o:title=""/>
    22412252</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=494
    2242 src="Magnetic-II_files/image078.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2253src="Magnetic-II_files/image100.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    22432254
    22442255<p class=MsoNormal><span class=GramE>which</span> is an antiferromagnetic
     
    22602271 <v:imagedata src="Magnetic-II_files/image073.png" o:title=""/>
    22612272</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=493
    2262 src="Magnetic-II_files/image079.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2273src="Magnetic-II_files/image101.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    22632274
    22642275<p class=MsoNormal><span class=GramE>which</span> is yet another
     
    23042315 <v:imagedata src="Magnetic-II_files/image075.png" o:title=""/>
    23052316</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=489
    2306 src="Magnetic-II_files/image080.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2317src="Magnetic-II_files/image102.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    23072318
    23082319<p class=MsoNormal>Moreover, the 001 magnetic reflection has considerable
     
    23242335 <v:imagedata src="Magnetic-II_files/image081.png" o:title=""/>
    23252336</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=121
    2326 src="Magnetic-II_files/image082.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
     2337src="Magnetic-II_files/image103.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    23272338
    23282339<p class=MsoNormal>Set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     
    23472358 <v:imagedata src="Magnetic-II_files/image083.png" o:title=""/>
    23482359</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=177
    2349 src="Magnetic-II_files/image084.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2360src="Magnetic-II_files/image104.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
    23502361
    23512362<p class=MsoNormal>We see this error message. Press <b style='mso-bidi-font-weight:
     
    23592370 <v:imagedata src="Magnetic-II_files/image085.png" o:title=""/>
    23602371</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=268
    2361 src="Magnetic-II_files/image086.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
    2362 
    2363 <p class=MsoNormal>The problem here is that the constraints generator doesn’t recognize
    2364 that the tetragonal A1 (= b*<sup>2</sup>) is not an independent parameter and
    2365 thus cannot be used to constrain its orthorhombic counterpart. To fix this we
    2366 have to delete the offending constraint and insert a new one tying the two
    2367 orthorhombic (A0 &amp; A1) together. First, <span class=GramE><b
     2372src="Magnetic-II_files/image105.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
     2373
     2374<p class=MsoNormal>The problem here is that the constraints generator doesn’t
     2375recognize that the tetragonal A1 (= b*<sup>2</sup>) is not an independent
     2376parameter and thus cannot be used to constrain its orthorhombic counterpart. To
     2377fix this we have to delete the offending constraint and insert a new one tying
     2378the two orthorhombic (A0 &amp; A1) together. First, <span class=GramE><b
    23682379style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23692380mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    23752386 <v:imagedata src="Magnetic-II_files/image087.png" o:title=""/>
    23762387</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=265
    2377 src="Magnetic-II_files/image088.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
     2388src="Magnetic-II_files/image106.png" v:shapes="Picture_x0020_36"><![endif]></span></p>
    23782389
    23792390<p class=MsoNormal>Next do <b style='mso-bidi-font-weight:normal'><span
     
    23942405 <v:imagedata src="Magnetic-II_files/image089.png" o:title=""/>
    23952406</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=230
    2396 src="Magnetic-II_files/image090.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2407src="Magnetic-II_files/image107.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
    23972408
    23982409<p class=MsoNormal>Notice the last constraint which ties the two normally
     
    24112422 <v:imagedata src="Magnetic-II_files/image091.png" o:title=""/>
    24122423</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=249
    2413 src="Magnetic-II_files/image092.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2424src="Magnetic-II_files/image108.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
    24142425
    24152426<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     
    24282439 <v:imagedata src="Magnetic-II_files/image093.png" o:title=""/>
    24292440</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=492
    2430 src="Magnetic-II_files/image094.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2441src="Magnetic-II_files/image109.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    24312442
    24322443<p class=MsoNormal>The remaining misfits are from some contaminating phase(s)
     
    24512462 <v:imagedata src="Magnetic-II_files/image095.png" o:title=""/>
    24522463</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494
    2453 src="Magnetic-II_files/image096.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2464src="Magnetic-II_files/image110.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    24542465
    24552466<p class=MsoNormal>The Cr magnetic moment (m<sub>y</sub>) = 2.35(2) shown in <b
     
    24572468mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    24582469minor-latin'>Cr2WO6 mag_43.lst</span></b>. Notice that the chemical space group
    2459 is tetragonal; although the effect is very small, the magnetic ordering will
    2460 reduce the chemical cell symmetry to match the magnetic symmetry. The analysis presented
    2461 here gives the proper subgroup needed for this description, <span class=SpellE>Pnnm</span>,
    2462 along with the transformation (<span class=SpellE>a<span class=GramE>,b,c</span></span>)+0,0,0.
    2463 In the present description, our constraints force the orthorhombic magnetic
    2464 structure to have the same metrics as a tetragonal description of the chemical
    2465 cell. This concludes this tutorial; you may wish to save the project.</p>
     2470is tetragonal; although the effect is very small, the magnetic ordering will reduce
     2471the chemical cell symmetry to match the magnetic symmetry. The analysis
     2472presented here gives the proper subgroup needed for this description, <span
     2473class=SpellE>Pnnm</span>, along with the transformation (<span class=SpellE>a<span
     2474class=GramE>,b,c</span></span>)+0,0,0. In the present description, our
     2475constraints force the orthorhombic magnetic structure to have the same metrics
     2476as a tetragonal description of the chemical cell. This concludes this tutorial;
     2477you may wish to save the project.</p>
    24662478
    24672479</div>
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