Changeset 3644


Ignore:
Timestamp:
Oct 3, 2018 3:05:02 PM (5 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-IV
Files:
7 added
18 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/Magnetic-IV/Magnetic-IV.htm

    r3635 r3644  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>5</o:Revision>
    26   <o:TotalTime>335</o:TotalTime>
     25  <o:Revision>8</o:Revision>
     26  <o:TotalTime>392</o:TotalTime>
    2727  <o:Created>2018-10-01T13:36:00Z</o:Created>
    28   <o:LastSaved>2018-10-01T18:15:00Z</o:LastSaved>
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    12811280<div class=WordSection1>
    12821281
    1283 <h1>Magnetic Structures in GSAS-II - IV<o:p></o:p></h1>
    1284 
    1285 <h2>Introduction<o:p></o:p></h2>
     1282<h1>Magnetic Structures in GSAS-II - IV</h1>
     1283
     1284<h2>Introduction</h2>
    12861285
    12871286<p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the
    … …  
    13001299internet connection for GSAS-II to access this site. (We will supply the
    13011300project file that results after k-SUBGROUPSMAG is called in case you lack
    1302 internet access).<o:p></o:p></p>
     1301internet access).</p>
    13031302
    13041303<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
    … …  
    13281327src="Magnetic-IV_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    13291328
    1330 <p class=MsoNormal>In this tutorial we will be examining the perovskite (Pr<sub>.5</sub>Sr<sub>.5</sub><span
     1329<p class=MsoNormal>In this tutorial we will be examining the perovskite (Pr<sub>0.5</sub>Sr<sub>0.5</sub><span
    13311330class=GramE>)MnO<sub>3</sub></span>, which at low temperature is a doubled <span
    13321331class=SpellE>a,b,c</span>-axis variant due to a rotation of the MnO<sub>6</sub>
    13331332<span class=SpellE>octahedra</span> about the assigned c-axis (drawing above)
    1334 to give the <span class=SpellE>Fmmm</span>, a=7.508, b=7.812, c=7.684 Å unit
    1335 cell. The neutron powder diffraction data was collected on the 3T2
     1333to give the <span class=SpellE>Fmmm</span>, a=7.508, b=7.812, c=7.684 Å chemical
     1334unit cell. The neutron powder diffraction data was collected on the 3T2
    13361335diffractometer (LLB, <span class=SpellE>Saclay</span> France) at 10K and
    13371336&#955;=1.227 Å and this tutorial is based on Example 12.3 in the Jana2006
    … …  
    13391338structure was originally determined by <span class=SpellE><span
    13401339style='font-size:11.5pt'>Knížek</span></span><span class=GramE><span
    1341 style='font-size:11.5pt'>, <span style='mso-spacerun:yes'> </span>et</span></span><span
     1340style='font-size:11.5pt'>,<span style='mso-spacerun:yes'>  </span>et</span></span><span
    13421341style='font-size:11.5pt'> al. (K. <span class=SpellE>Knížek</span>, J. <span
    13431342class=SpellE>Hejtmánek</span>, and Z. <span class=SpellE>Jirák</span>, C.
    … …  
    13461345normal'>Chemistry of Materials</i>, (2004), <b style='mso-bidi-font-weight:
    13471346normal'>16</b>, 1104-1110). As we will see the magnetic space group is a
    1348 subgroup of <span class=SpellE>Fmmm</span> principally by a loss of some of the
    1349 face centering symmetry. </span>We will use k-SUBGROUPSMAG to help sort this
    1350 out.<o:p></o:p></p>
     1347subgroup of <span class=SpellE>Fmmm</span> made principally by a loss of some
     1348of the face centering symmetry. </span>We will use k-SUBGROUPSMAG to help sort
     1349this out.</p>
    13511350
    13521351<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13531352
    13541353<p class=MsoNormal>If you have not done so already, start GSAS-II (make sure
    1355 about the internet connection!).<o:p></o:p></p>
    1356 
    1357 <h3>Step 1. Read in the data file<o:p></o:p></h3>
    1358 
    1359 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo1'><![if !supportLists]><span
     1354about the internet connection!).</p>
     1355
     1356<h3>Step 1. Read in the data file</h3>
     1357
     1358<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    13601359style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    13611360style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    … …  
    13821381should be immediately visible.</span></p>
    13831382
    1384 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo1'><![if !supportLists]><span
     1383<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    13851384style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    13861385style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    … …  
    14011400style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14021401mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1403 minor-latin'>Yes</span></b></span> button to proceed.<o:p></o:p></p>
    1404 
    1405 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo1'><![if !supportLists]><span
     1402minor-latin'>Yes</span></b></span> button to proceed.</p>
     1403
     1404<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    14061405style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    14071406style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Since
    … …  
    14291428 <v:imagedata src="Magnetic-IV_files/image007.png" o:title=""/>
    14301429</v:shape><![endif]--><![if !vml]><img border=0 width=431 height=383
    1431 src="Magnetic-IV_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span><o:p></o:p></p>
    1432 
    1433 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo1'><![if !supportLists]><span
     1430src="Magnetic-IV_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1431
     1432<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    14341433style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    14351434style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>The
    … …  
    14401439
    14411440<h3>Step 2. Read in the chemical structure for (Pr<sub>.5</sub>Sr<sub>.5</sub><span
    1442 class=GramE>)MnO<sub>3</sub></span><o:p></o:p></h3>
    1443 
    1444 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo3'><![if !supportLists]><span
     1441class=GramE>)MnO<sub>3</sub></span></h3>
     1442
     1443<p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    14451444style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    14461445style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    … …  
    14541453minor-latin'>PrSrMnO.cif</span></b></span> and should be in your current
    14551454directory. Other submenu items can read phase information in other
    1456 formats.<span style='mso-spacerun:yes'>  </span><o:p></o:p></p>
    1457 
    1458 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo3'><![if !supportLists]><span
     1455formats.<span style='mso-spacerun:yes'>  </span></p>
     1456
     1457<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
    14591458style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    14601459style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Select
    … …  
    14841483press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14851484mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1486 minor-latin'>OK</span></b> to continue.<o:p></o:p></p>
    1487 
    1488 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo1'><![if !supportLists]><span
     1485minor-latin'>OK</span></b> to continue.</p>
     1486
     1487<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
    14891488style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
    14901489style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Next
    … …  
    14981497minor-latin'>OK</span></b>. The General tab for the phase is shown next</p>
    14991498
    1500 <p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1501  id="Picture_x0020_5" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:324.75pt;
    1502  height:174pt;visibility:visible;mso-wrap-style:square'>
     1499<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'><span
     1500style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5"
     1501 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:342.75pt;height:183.75pt;
     1502 visibility:visible;mso-wrap-style:square'>
    15031503 <v:imagedata src="Magnetic-IV_files/image009.png" o:title=""/>
    1504 </v:shape><![endif]--><![if !vml]><img border=0 width=433 height=232
     1504</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=245
    15051505src="Magnetic-IV_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    15061506
    1507 <h3>Step 3. Check powder pattern indexing<o:p></o:p></h3>
     1507<h3>Step 3. Check powder pattern indexing</h3>
    15081508
    15091509<p class=MsoNormal>Here the objective is to determine how the reflection
    15101510positions generated from the chemical (“nuclear”) crystal structure lattice
    1511 match up with the peaks observed for this antiferromagnet. <o:p></o:p></p>
     1511match up with the peaks observed for this antiferromagnet. </p>
    15121512
    15131513<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'>Select <b
    … …  
    15171517histogram (begins with PWDR); the Indexing controls will be shown<br>
    15181518<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_6"
    1519  o:spid="_x0000_i1043" type="#_x0000_t75" style='width:369pt;height:128.25pt;
     1519 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:359.25pt;height:125.25pt;
    15201520 visibility:visible;mso-wrap-style:square'>
    15211521 <v:imagedata src="Magnetic-IV_files/image011.png" o:title=""/>
    1522 </v:shape><![endif]--><![if !vml]><img border=0 width=492 height=171
     1522</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=167
    15231523src="Magnetic-IV_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span><br>
    15241524<span class=GramE>This</span> can use lattice parameters &amp; space groups to
    … …  
    15481548src="Magnetic-IV_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    15491549
    1550 <p class=MsoNormal><span class=GramE>showing</span> the lattice constants for (Pr<sub>.5</sub>Sr<sub>.5</sub>)MnO<sub>3</sub>
    1551 you had obtained from the <span class=SpellE>cif</span> file and the powder
    1552 pattern will change showing the lines for F mmm and those lattice parameters.</p>
     1550<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
     1551(Pr<sub>.5</sub>Sr<sub>.5</sub>)MnO<sub>3</sub> you had obtained from the <span
     1552class=SpellE>cif</span> file and the powder pattern will change showing the
     1553lines for <span class=SpellE>Fmmm</span> and those lattice parameters.</p>
    15531554
    15541555<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    15571558 <v:imagedata src="Magnetic-IV_files/image015.png" o:title=""/>
    15581559</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=427
    1559 src="Magnetic-IV_files/image016.gif" v:shapes="Picture_x0020_9"><![endif]></span><o:p></o:p></p>
     1560src="Magnetic-IV_files/image016.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    15601561
    15611562<p class=MsoNormal>I’ve zoomed into the 6-40 <span class=SpellE>deg</span>
    1562 range to see that a number of peaks are not indexed by this space group (NB: F
    1563 mmm lacks space group extinctions apart from F-centering so there is no need to
    1564 change it as in previous tutorials) and lattice. As noted in the previous
    1565 tutorial, antiferromagnetic ordering may force an increase in the unit cell
    1566 dimensions (usually a doubling or tripling of one or more cell dimensions) or
    1567 by removing a space group centering. Here we are starting with an F-centered chemical
    1568 cell so a loss of centering to get either A-, B- or C- centering is a
    1569 possibility to consider. To explore this we will try each in turn and see how
    1570 the generated reflection positions match up with the observed peaks. </p>
     1563range to see that a number of peaks are not indexed by this space group (NB: <span
     1564class=SpellE>Fmmm</span> lacks space group extinctions apart from F-centering
     1565so there is no need to change it as in previous tutorials) and lattice. As
     1566noted in the previous tutorial, antiferromagnetic ordering may force an
     1567increase in the unit cell dimensions (usually a doubling or tripling of one or
     1568more cell dimensions) or by removing a space group centering. Here we are
     1569starting with an F-centered chemical cell so a loss of centering to get either
     1570A-, B- or C- centering is a possibility to consider. To explore this we will
     1571try each in turn and see how the generated reflection positions match up with
     1572the observed peaks. </p>
    15711573
    15721574<p class=MsoNormal>Change the <span class=SpellE>Bravais</span> lattice to <span
    … …  
    15801582 <v:imagedata src="Magnetic-IV_files/image019.png" o:title=""/>
    15811583</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=423
    1582 src="Magnetic-IV_files/image031.gif" v:shapes="Picture_x0020_10"><![endif]></span><o:p></o:p></p>
     1584src="Magnetic-IV_files/image029.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
    15831585
    15841586<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'>Those line
    15851587up pretty well; note the lowest angle peak &amp; the one at about 21º2&#920;.
    1586 Now change <span class=SpellE>Bravais</span> lattice and Space group to B mmm;
    1587 a new plot will appear<o:p></o:p></p>
     1588Now change <span class=SpellE>Bravais</span> lattice and Space group to <span
     1589class=SpellE>Bmmm</span>; a new plot will appear</p>
    15881590
    15891591<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1590  id="Picture_x0020_11" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:360.75pt;
     1592 id="Picture_x0020_8" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:360.75pt;
    15911593 height:320.25pt;visibility:visible;mso-wrap-style:square'>
    15921594 <v:imagedata src="Magnetic-IV_files/image021.png" o:title=""/>
    15931595</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=427
    1594 src="Magnetic-IV_files/image032.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1596src="Magnetic-IV_files/image031.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    15951597
    15961598<p class=MsoNormal>The match is not quite as good; the 1<sup>st</sup> line just
    … …  
    16041606 <v:imagedata src="Magnetic-IV_files/image023.png" o:title=""/>
    16051607</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=430
    1606 src="Magnetic-IV_files/image033.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1608src="Magnetic-IV_files/image032.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
    16071609
    16081610<p class=MsoNormal>This fit seems even worse, so the right description is lose
    … …  
    16131615class=SpellE>Fmmm</span>).</p>
    16141616
    1615 <h3>Step 4. Run k-SUBGROUPSMAG<o:p></o:p></h3>
     1617<h3>Step 4. Run k-SUBGROUPSMAG</h3>
    16161618
    16171619<p class=MsoNormal>In this next step, you will be accessing the Bilbao
    … …  
    16201622style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    16211623mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
    1622 k-SUBGROUPSMAG</span></b>; a small popup dialog will appear<o:p></o:p></p>
     1624k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
    16231625
    16241626<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1625  id="Picture_x0020_14" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:166.5pt;
    1626  height:278.25pt;visibility:visible;mso-wrap-style:square'>
    1627  <v:imagedata src="Magnetic-IV_files/image025.png" o:title=""/>
    1628 </v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1629 src="Magnetic-IV_files/image034.gif" v:shapes="Picture_x0020_14"><![endif]></span><o:p></o:p></p>
     1627 id="_x0000_i1037" type="#_x0000_t75" style='width:182.25pt;height:299.25pt;
     1628 visibility:visible;mso-wrap-style:square'>
     1629 <v:imagedata src="Magnetic-IV_files/image033.png" o:title=""/>
     1630</v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
     1631src="Magnetic-IV_files/image034.gif" v:shapes="_x0000_i1037"><![endif]></span></p>
    16301632
    16311633<p class=MsoNormal>These are the controls for running the Bilbao routine. The
    1632 space group (F mmm) is taken from the Space Group entry on the Unit Cells
    1633 window. Since we just discovered the prop<span class=SpellE>agation</span>
    1634 vector as (1<span class=GramE>,0,0</span>) change <b style='mso-bidi-font-weight:
    1635 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1636 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kx1</span></b>
     1634space group (<span class=SpellE>Fmmm</span>) is taken from the Space Group
     1635entry on the Unit Cells window. Since we just discovered the propagation vector
     1636as (1<span class=GramE>,0,0</span>) change <b style='mso-bidi-font-weight:normal'><span
     1637style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1638mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>kx1</span></b>
    16371639to <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    16381640mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    … …  
    16481650minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>.
    16491651A popup dialog will appear reminding you how to cite the Bilbao routine in any
    1650 paper you write using this facility.<o:p></o:p></p>
     1652paper you write using this facility.</p>
    16511653
    16521654<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1653  id="_x0000_i1036" type="#_x0000_t75" style='width:357.75pt;height:123.75pt;
    1654  visibility:visible;mso-wrap-style:square'>
     1655 id="Picture_x0020_11" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:357.75pt;
     1656 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    16551657 <v:imagedata src="Magnetic-IV_files/image027.png" o:title=""/>
    16561658</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1657 src="Magnetic-IV_files/image035.gif" v:shapes="_x0000_i1036"><![endif]></span><o:p></o:p></p>
     1659src="Magnetic-IV_files/image035.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    16581660
    16591661<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    … …  
    16831685mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    16841686minor-latin'> as</span></b> to save it immediately in your working directory.).
    1685 The Unit Cells List window will show the results<o:p></o:p></p>
    1686 
    1687 <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    1688 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1689 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin;mso-no-proof:
    1690 yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1035"
    1691  type="#_x0000_t75" style='width:360.75pt;height:323.25pt;visibility:visible;
    1692  mso-wrap-style:square'>
    1693  <v:imagedata src="Magnetic-IV_files/image029.png" o:title=""/>
    1694 </v:shape><![endif]--><![if !vml]><img border=0 width=481 height=431
    1695 src="Magnetic-IV_files/image036.gif" v:shapes="Picture_x0020_15"><![endif]></span></b></p>
    1696 
    1697 <p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
    1698 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1699 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>preserve axes</span></b>
    1700 option on the k-SUBGROUPSMAG is set by default to transform the standard
    1701 setting result from k-SUBGROUPSMAG for orthorhombic to one that closely is
    1702 aligned, if possible, to the parent cell axes. So this list contains
    1703 non-standard settings of orthorhombic space groups (e.g. the chemical version
    1704 of #3 P<sub>C</sub> <span class=SpellE>bmn</span> is a non-standard version of P
    1705 <span class=SpellE>mna</span>, #53 in International Tables for Crystallography
    1706 Vol A.). If desired, clearing the flag and rerunning k-SUBGROUPSMAG will produce
    1707 magnetic space groups in standard settings; we will continue with the above set
    1708 so the chemical cell and magnetic cell axes line up together.</p>
     1687The Unit Cells List window will show the results</p>
     1688
     1689<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1690 id="_x0000_i1035" type="#_x0000_t75" style='width:358.5pt;height:240.75pt;
     1691 visibility:visible;mso-wrap-style:square'>
     1692 <v:imagedata src="Magnetic-IV_files/image036.png" o:title=""/>
     1693</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=321
     1694src="Magnetic-IV_files/image038.gif" v:shapes="_x0000_i1035"><![endif]></span></p>
     1695
     1696<p class=MsoNormal>The <span class=SpellE>Uniq</span> column gives the number
     1697of unique magnetic <span class=SpellE>Mn</span> atoms there are in each phase;
     1698usually the correct magnetic structure has the smallest number of these. The <b
     1699style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1700mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1701minor-latin'>preserve axes</span></b> option on the k-SUBGROUPSMAG is set by
     1702default to transform the standard setting result from k-SUBGROUPSMAG for
     1703orthorhombic to one that closely is aligned, if possible, to the parent cell
     1704axes. So this list contains non-standard settings of orthorhombic space groups
     1705(e.g. the chemical version of #3 P<sub>C</sub> <span class=SpellE>bmn</span> is
     1706a non-standard version of P <span class=SpellE>mna</span>, #53 in International
     1707Tables for Crystallography Vol A.). If desired, clearing the flag and rerunning
     1708k-SUBGROUPSMAG will produce magnetic space groups in standard settings; we will
     1709continue with the above set so the chemical cell and magnetic cell axes line up
     1710together.</p>
    17091711
    17101712<p class=MsoNormal>Use the <b style='mso-bidi-font-weight:normal'><span
    … …  
    17141716will index the low angle peaks correctly. We’ll go with these. The solutions
    17151717further down are ones in which more than one symmetry generator was removed; if
    1716 need be we can go back and look at those. NB: running k-SUBGROUPSMAG with the “Landau
    1717 transition” checked will give just these 1<sup>st</sup> 8 solutions. This might
    1718 be appropriate because the magnetic transition for (Pr<sub>.5</sub>Sr<sub>.5</sub><span
     1718need be we can go back and look at those. NB: running k-SUBGROUPSMAG with the
     1719“Landau transition” checked will give just these 1<sup>st</sup> 8 solutions.
     1720This might be appropriate because the magnetic transition for (Pr<sub>.5</sub>Sr<sub>.5</sub><span
    17191721class=GramE>)MnO<sub>3</sub></span><sub> </sub>is a continuous 2<sup>nd</sup>
    17201722order transition. However, by doing this one might not see the correct result!</p>
    17211723
    1722 <h3>Step 5. Select 1<sup>st</sup> magnetic structure<o:p></o:p></h3>
     1724<h3>Step 5. Select 1<sup>st</sup> magnetic structure</h3>
    17231725
    17241726<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
    … …  
    17261728mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PrSrMnO3</span></b>
    17271729phase from the GSAS-II data tree (under Phases). The General tab is shown for
    1728 this nuclear phase.<o:p></o:p></p>
     1730this nuclear phase.</p>
    17291731
    17301732<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17331735 <v:imagedata src="Magnetic-IV_files/image037.png" o:title=""/>
    17341736</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=267
    1735 src="Magnetic-IV_files/image038.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1737src="Magnetic-IV_files/image040.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    17361738
    17371739<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    17381740style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17391741mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    1740 magnetic phase</span></b>; that will make a small popup dialog<o:p></o:p></p>
     1742magnetic phase</span></b>; that will make a small popup dialog</p>
    17411743
    17421744<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17451747 <v:imagedata src="Magnetic-IV_files/image039.png" o:title=""/>
    17461748</v:shape><![endif]--><![if !vml]><img border=0 width=369 height=297
    1747 src="Magnetic-IV_files/image040.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1749src="Magnetic-IV_files/image042.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    17481750
    17491751<p class=MsoNormal>This shows all magnetic phases that were marked <span
    … …  
    17531755style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    17541756mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1755 minor-latin'>OK</span></b>; a new popup dialog will appear.<o:p></o:p></p>
     1757minor-latin'>OK</span></b>; a new popup dialog will appear.</p>
    17561758
    17571759<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17601762 <v:imagedata src="Magnetic-IV_files/image041.png" o:title=""/>
    17611763</v:shape><![endif]--><![if !vml]><img border=0 width=369 height=123
    1762 src="Magnetic-IV_files/image042.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1764src="Magnetic-IV_files/image044.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
    17631765
    17641766<p class=MsoNormal>This one <span class=SpellE>Mn</span> atom has an allowed
    … …  
    17801782 <v:imagedata src="Magnetic-IV_files/image043.png" o:title=""/>
    17811783</v:shape><![endif]--><![if !vml]><img border=0 width=472 height=263
    1782 src="Magnetic-IV_files/image044.gif" v:shapes="Picture_x0020_19"><![endif]></span><o:p></o:p></p>
     1784src="Magnetic-IV_files/image046.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    17831785
    17841786<p class=MsoNormal>Select Atoms, enter <b style='mso-bidi-font-weight:normal'><span
    17851787style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17861788mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>
    1787 for the <span class=SpellE>mn</span> atom <span class=GramE>My</span> values.
     1789for the <span class=SpellE>Mn</span> atom <span class=GramE>My</span> values.
    17881790Then go to Draw Atoms, select them all and do <span class=GramE><b
    17891791style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    … …  
    17921794style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17931795mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> Figure/Fill
    1794 unit cell</span></b>; you’ll see this antiferromagnetic structure<o:p></o:p></p>
     1796unit cell</span></b>; you’ll see this antiferromagnetic structure</p>
    17951797
    17961798<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    17991801 <v:imagedata src="Magnetic-IV_files/image045.png" o:title=""/>
    18001802</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
    1801 src="Magnetic-IV_files/image046.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    1802 
    1803 <p class=MsoNormal>The <span class=SpellE>wR</span> ~26% with some intensity
    1804 for all the peaks in the pattern, but the magnetic moment is probably wrong. Go
    1805 to the magnetic phase Atoms tab and select refine <b style='mso-bidi-font-weight:
    1806 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1807 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
     1803src="Magnetic-IV_files/image048.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1804
     1805<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     1806style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1807mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>;
     1808the resulting <span class=SpellE>wR</span> ~26% with some intensity for all the
     1809peaks in the pattern, but the magnetic moment is probably wrong. Go to the
     1810magnetic phase Atoms tab and select refine <b style='mso-bidi-font-weight:normal'><span
     1811style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1812mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
    18081813for the <span class=SpellE>Mn</span> atom. Do <b style='mso-bidi-font-weight:
    18091814normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    … …  
    18371842for all atoms in the chemical phase and <b style='mso-bidi-font-weight:normal'><span
    18381843style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1839 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>UM</span></b>
     1844mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XUM</span></b>
    18401845in the magnetic phase. After 2-3 sets of <b style='mso-bidi-font-weight:normal'><span
    18411846style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    … …  
    18501855 <v:imagedata src="Magnetic-IV_files/image047.png" o:title=""/>
    18511856</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=422
    1852 src="Magnetic-IV_files/image048.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1857src="Magnetic-IV_files/image050.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
    18531858
    18541859<p class=MsoNormal>I show the plot with <span class=SpellE><span class=GramE>sqrt</span></span><span
    … …  
    18571862observed data. Now let’s try the other solution.</p>
    18581863
    1859 <h3>Step 6. Select 2nd magnetic structure<o:p></o:p></h3>
     1864<h3>Step 6. Select 2nd magnetic structure</h3>
    18601865
    18611866<p class=MsoNormal>To continue the selection process, we need to use the saved
    … …  
    18781883 <v:imagedata src="Magnetic-IV_files/image049.png" o:title=""/>
    18791884</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=268
    1880 src="Magnetic-IV_files/image050.gif" v:shapes="Picture_x0020_22"><![endif]></span><o:p></o:p></p>
     1885src="Magnetic-IV_files/image052.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    18811886
    18821887<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    18831888style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18841889mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    1885 magnetic phase</span></b> from the menu; the popup should look like<o:p></o:p></p>
     1890magnetic phase</span></b> from the menu; the popup should look like</p>
    18861891
    18871892<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    18901895 <v:imagedata src="Magnetic-IV_files/image039.png" o:title=""/>
    18911896</v:shape><![endif]--><![if !vml]><img border=0 width=369 height=297
    1892 src="Magnetic-IV_files/image040.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1897src="Magnetic-IV_files/image042.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    18931898
    18941899<p class=MsoNormal>We already tried the 1<sup>st</sup> one; now select the 2<sup>nd</sup>
    18951900and press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18961901mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1897 minor-latin'>OK</span></b>; a popup will appear<o:p></o:p></p>
     1902minor-latin'>OK</span></b>; a popup will appear</p>
    18981903
    18991904<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    19021907 <v:imagedata src="Magnetic-IV_files/image051.png" o:title=""/>
    19031908</v:shape><![endif]--><![if !vml]><img border=0 width=375 height=123
    1904 src="Magnetic-IV_files/image052.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1909src="Magnetic-IV_files/image054.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    19051910
    19061911<p class=MsoNormal>In this case, the <span class=SpellE>Mn</span> atom has
    19071912allowed <span class=SpellE>Mx</span> &amp; <span class=SpellE>Mz</span>
    19081913components (the previous one had only <span class=GramE>My</span>). Press <span
    1909 class=GramE>Yes</span> to select it. The project will be saved and a new
    1910 project <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1911 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1912 minor-latin'>PrSrMnO3 mag_8.gpx</span></b> will be created. The General tab for
    1913 this new phase will be shown</p>
     1914class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1915"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1916minor-latin;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> to select
     1917it. The project will be saved and a new project <b style='mso-bidi-font-weight:
     1918normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1919minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>PrSrMnO3
     1920mag_8.gpx</span></b> will be created. The General tab for this new phase will
     1921be shown</p>
    19141922
    19151923<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    19181926 <v:imagedata src="Magnetic-IV_files/image053.png" o:title=""/>
    19191927</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=279
    1920 src="Magnetic-IV_files/image054.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     1928src="Magnetic-IV_files/image065.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    19211929
    19221930<p class=MsoNormal>Select the Atoms tab &amp; set <span class=SpellE>Mx</span>
    … …  
    19241932normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19251933minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>.
    1926 Then do the refinement steps we outlined for the 1<sup>st</sup> magnetic structure.
    1927 Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1928 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1929 minor-latin'>Calculate/Refine</span></b> first. Then set the <b
    1930 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1931 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1932 minor-latin'>M</span></b> refine flags for the magnetic atoms; do <b
    1933 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1934 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1935 minor-latin'>Calculate/Refine</span></b>. Add <b style='mso-bidi-font-weight:
     1934Then do the refinement steps we outlined for the 1<sup>st</sup> magnetic
     1935structure. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1936"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1937minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> first.
     1938Then set the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1939"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1940minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> refine flags for the
     1941magnetic atoms; do <b style='mso-bidi-font-weight:normal'><span
     1942style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1943mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
     1944Add <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1945mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1946minor-latin'>sample X &amp; Y displacements</span></b> (radius = <b
     1947style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1948mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1949minor-latin'>1000</span></b>) and both lattice parameters; do <b
     1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1952minor-latin'>Calculate/Refine </span></b>(<span class=GramE>wP~</span>11% -
     1953poorer than before). Then add Instrument parameters <b style='mso-bidi-font-weight:
    19361954normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1937 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>sample
    1938 X &amp; Y displacements</span></b> (radius = <b style='mso-bidi-font-weight:
    1939 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1940 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1000</span></b>)
    1941 and both lattice parameters; do <b style='mso-bidi-font-weight:normal'><span
    1942 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1943 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
    1944 </span></b>(<span class=GramE>wP~</span>11% - poorer than before). Then add
    1945 Instrument parameters <b style='mso-bidi-font-weight:normal'><span
    1946 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1947 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U, V, W, X, Y
    1948 &amp; SH/L</span></b>; do <b style='mso-bidi-font-weight:normal'><span
     1955minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U,
     1956V, W, X, Y &amp; SH/L</span></b>; do <b style='mso-bidi-font-weight:normal'><span
    19491957style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19501958mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
    … …  
    19661974class=SpellE>mma</span> and a moment <span class=SpellE>m<sub>z</sub></span>=3.407(12)
    19671975on the <span class=SpellE>Mn</span> atom. Save the bad project if you wish.
    1968 This concludes the tutorial.<o:p></o:p></p>
     1976This concludes the tutorial.</p>
    19691977
    19701978<p class=MsoNormal><o:p>&nbsp;</o:p></p>

  • Tutorials/Magnetic-IV/Magnetic-IV_files/filelist.xml

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