Changeset 3727


Ignore:
Timestamp:
Nov 7, 2018 12:12:22 PM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-V
Files:
14 added
49 deleted
37 edited

Legend:

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

    r3698 r3727  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>18</o:Revision>
    26   <o:TotalTime>1865</o:TotalTime>
     25  <o:Revision>19</o:Revision>
     26  <o:TotalTime>1887</o:TotalTime>
    2727  <o:Created>2018-10-01T19:16:00Z</o:Created>
    28   <o:LastSaved>2018-10-22T21:17:00Z</o:LastSaved>
     28  <o:LastSaved>2018-11-07T18:11:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>3760</o:Words>
     30  <o:Words>3761</o:Words>
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    15601560<p class=MsoNormal>In this tutorial, we will show how GSAS-II makes use of the
    15611561Bilbao crystallographic server (<a href="http://www.cryst.ehu.es/">www.cryst.ehu.es/</a>)
    1562 <i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i>
    1563 routine k-SUBGROUPSMAG (<a
    1564 href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
    1565 10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
    1566 SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
    1567 <span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
    1568 Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
    1569 structure with two non-zero propagation vectors. If you have not done so
    1570 already, you may wish to do the Simple Magnetic Structures tutorial first as it
    1571 contains some background information that will not be covered here. It is also
    1572 helpful to do parts I - IV of the series of Magnetic Structures tutorials. To
    1573 make this work, your computer must have an internet connection for GSAS-II to
    1574 access this site. (We will supply the project file that results after
    1575 k-SUBGROUPSMAG is called in case you lack internet access).</p>
     1562<i style='mso-bidi-font-style:normal'>Magnetic Symmetry and Applications</i> routine
     1563k-SUBGROUPSMAG (<a href="http://iopscience.iop.org/0953-8984/28/28/286001"><span
     1564style='font-size:10.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span
     1565class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L; <span
     1566class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI, <i>J. of
     1567Phys.: <span class=SpellE>Condens</span> Matter</i> (2016), <b>28</b>:28601</span></a>)
     1568to determine a magnetic crystal structure with two non-zero propagation
     1569vectors. If you have not done so already, you may wish to do the Simple
     1570Magnetic Structures tutorial first as it contains some background information
     1571that will not be covered here. It is also helpful to do parts I - IV of the
     1572series of Magnetic Structures tutorials. To make this work, your computer must
     1573have an internet connection for GSAS-II to access this site. (We will supply
     1574the project file that results after k-SUBGROUPSMAG is called in case you lack
     1575internet access).</p>
    15761576
    15771577<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    15991599 <v:imagedata src="Magnetic-V_files/image001.png" o:title=""/>
    16001600</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=637
    1601 src="Magnetic-V_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1601src="Magnetic-V_files/image028.gif" v:shapes="Picture_x0020_1"><![endif]></span></p>
    16021602
    16031603<p class=MsoNormal>In this tutorial we will be examining Mn<sub>3</sub>O<sub>4</sub>
     
    16571657minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-V/data/...</span></b><span
    16581658style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1659 entry will bring you to the location where the files have been downloaded. (It
    1660 is also possible to download them manually from <a
     1659entry will bring you to the location where the files have been downloaded. (It is
     1660also possible to download them manually from <a
    16611661href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/">https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/Magnetic-V/data/</a>.
    16621662In this case you will need to navigate to the download location manually.)<br>
     
    16871687normal'>NB:</b> Don’t be tempted to read both data sets at once. The problem
    16881688with the <span class=SpellE>xye</span> format is that it has no provision for
    1689 identifying the instrument parameter file or the frame (“Bank”) number of the
    1690 data. If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
     1689identifying the instrument parameter file or the frame (“Bank”) number of the data.
     1690If you did read both, then GSAS-II would use the <span class=SpellE>instprm</span>
    16911691file read in the next step and apply it inappropriately to both data sets. One
    16921692can recover from this error by selecting Instrument parameters and doing
     
    17101710 <v:imagedata src="Magnetic-V_files/image003.png" o:title=""/>
    17111711</v:shape><![endif]--><![if !vml]><img border=0 width=452 height=286
    1712 src="Magnetic-V_files/image004.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1712src="Magnetic-V_files/image038.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    17131713
    17141714<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
     
    17201720 <v:imagedata src="Magnetic-V_files/image005.png" o:title=""/>
    17211721</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
    1722 src="Magnetic-V_files/image006.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1722src="Magnetic-V_files/image039.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    17231723
    17241724<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
     
    17341734 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
    17351735</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
    1736 src="Magnetic-V_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1736src="Magnetic-V_files/image040.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    17371737
    17381738<p class=MsoNormal style='margin-left:.25in'>We want to remove the
     
    17931793 <v:imagedata src="Magnetic-V_files/image009.png" o:title=""/>
    17941794</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=470
    1795 src="Magnetic-V_files/image010.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1795src="Magnetic-V_files/image041.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    17961796
    17971797<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
     
    18731873 <v:imagedata src="Magnetic-V_files/image011.png" o:title=""/>
    18741874</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=268
    1875 src="Magnetic-V_files/image012.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1875src="Magnetic-V_files/image042.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    18761876
    18771877<h3>Step 3. Structure refinement</h3>
     
    18801880background. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    18811881"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1882 minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from
    1883 the main menu; a File Selection dialog will appear wanting a file name for your
     1882minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> from the
     1883main menu; a File Selection dialog will appear wanting a file name for your
    18841884project. I used <b style='mso-bidi-font-weight:normal'><span style='font-family:
    18851885"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    20022002 <v:imagedata src="Magnetic-V_files/image013.png" o:title=""/>
    20032003</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=290
    2004 src="Magnetic-V_files/image014.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     2004src="Magnetic-V_files/image043.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    20052005
    20062006<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
     
    20122012 <v:imagedata src="Magnetic-V_files/image015.png" o:title=""/>
    20132013</v:shape><![endif]--><![if !vml]><img border=0 width=459 height=407
    2014 src="Magnetic-V_files/image016.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     2014src="Magnetic-V_files/image044.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
    20152015
    20162016<p class=MsoNormal style='margin-left:.25in'><span class=GramE>which</span>
     
    20262026 <v:imagedata src="Magnetic-V_files/image007.png" o:title=""/>
    20272027</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=252
    2028 src="Magnetic-V_files/image017.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     2028src="Magnetic-V_files/image045.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    20292029
    20302030<p class=MsoNormal style='margin-left:.25in'>We want to remove the partial peak
     
    20812081
    20822082<p class=MsoNormal style='margin-left:.25in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2083  id="_x0000_i1060" type="#_x0000_t75" style='width:342pt;height:5in;
    2084  visibility:visible;mso-wrap-style:square'>
     2083 id="Picture_x0020_10" o:spid="_x0000_i1060" type="#_x0000_t75" style='width:342pt;
     2084 height:5in;visibility:visible;mso-wrap-style:square'>
    20852085 <v:imagedata src="Magnetic-V_files/image018.png" o:title=""/>
    20862086</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=480
    2087 src="Magnetic-V_files/image019.gif" v:shapes="_x0000_i1060"><![endif]></span></p>
     2087src="Magnetic-V_files/image046.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
    20882088
    20892089<p class=MsoNormal style='margin-left:.25in'>And the plot will show this larger
     
    21492149 <v:imagedata src="Magnetic-V_files/image020.png" o:title=""/>
    21502150</v:shape><![endif]--><![if !vml]><img border=0 width=457 height=244
    2151 src="Magnetic-V_files/image021.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     2151src="Magnetic-V_files/image047.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    21522152
    21532153<h3>Step 3. Check powder pattern indexing</h3>
     
    21732173 <v:imagedata src="Magnetic-V_files/image022.png" o:title=""/>
    21742174</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=155
    2175 src="Magnetic-V_files/image023.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
     2175src="Magnetic-V_files/image048.gif" v:shapes="Picture_x0020_15"><![endif]></span><span
    21762176style='mso-spacerun:yes'> </span><br>
    21772177This can be use lattice parameters &amp; space groups to generate expected
     
    22012201 <v:imagedata src="Magnetic-V_files/image024.png" o:title=""/>
    22022202</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
    2203 src="Magnetic-V_files/image025.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
     2203src="Magnetic-V_files/image049.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
    22042204showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
    22052205from the <span class=SpellE>gpx</span> file and the powder pattern will change
     
    22152215 <v:imagedata src="Magnetic-V_files/image026.png" o:title=""/>
    22162216</v:shape><![endif]--><![if !vml]><img border=0 width=455 height=404
    2217 src="Magnetic-V_files/image027.gif" v:shapes="Picture_x0020_17"><![endif]></span><br>
     2217src="Magnetic-V_files/image050.gif" v:shapes="Picture_x0020_17"><![endif]></span><br>
    22182218Notice that some lines are not indexed; perhaps we need to double one of the
    22192219axes to generate reflections for these. Add “<b style='mso-bidi-font-weight:
     
    22602260 <v:imagedata src="Magnetic-V_files/image029.png" o:title=""/>
    22612261</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
    2262 src="Magnetic-V_files/image031.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
     2262src="Magnetic-V_files/image051.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    22632263
    22642264<p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight:
     
    22792279for the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22802280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2281 minor-latin'>mag atoms test</span></b> and check the last box so we see solutions
    2282 with all magnetic <span class=SpellE>Mn</span> atoms marked as “Keep”. Press <b
    2283 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2284 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2285 minor-latin'>Ok</span></b>; a popup dialog will appear reminding you how to
    2286 cite the Bilbao routine in any paper you write using this facility.</p>
     2281minor-latin'>mag atoms test</span></b> and check the last box so we see
     2282solutions with all magnetic <span class=SpellE>Mn</span> atoms marked as
     2283“Keep”. Press <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2284"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2285minor-latin;mso-bidi-theme-font:minor-latin'>Ok</span></b>; a popup dialog will
     2286appear reminding you how to cite the Bilbao routine in any paper you write
     2287using this facility.</p>
    22872288
    22882289<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22912292 <v:imagedata src="Magnetic-V_files/image030.png" o:title=""/>
    22922293</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    2293 src="Magnetic-V_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     2294src="Magnetic-V_files/image052.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    22942295
    22952296<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    23192320to save it immediately in your working directory.). The Unit Cells List window
    23202321will show the results<br>
    2321 <span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20"
    2322  o:spid="_x0000_i1053" type="#_x0000_t75" style='width:359.25pt;height:241.5pt;
    2323  visibility:visible;mso-wrap-style:square'>
    2324  <v:imagedata src="Magnetic-V_files/image054.png" o:title=""/>
    2325 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=322
    2326 src="Magnetic-V_files/image033.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2322<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1053"
     2323 type="#_x0000_t75" style='width:360.75pt;height:293.25pt;visibility:visible;
     2324 mso-wrap-style:square'>
     2325 <v:imagedata src="Magnetic-V_files/image053.png" o:title=""/>
     2326</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
     2327src="Magnetic-V_files/image055.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
    23272328
    23282329<p class=MsoNormal>There are a lot of possible solutions; the lowest number of
     
    23312332
    23322333<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2333  id="Picture_x0020_21" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:168pt;
    2334  height:110.25pt;visibility:visible;mso-wrap-style:square'>
    2335  <v:imagedata src="Magnetic-V_files/image056.png" o:title=""/>
    2336 </v:shape><![endif]--><![if !vml]><img border=0 width=224 height=147
    2337 src="Magnetic-V_files/image034.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2334 id="Picture_x0020_47" o:spid="_x0000_i1052" type="#_x0000_t75" style='width:188.25pt;
     2335 height:126pt;visibility:visible;mso-wrap-style:square'>
     2336 <v:imagedata src="Magnetic-V_files/image057.png" o:title=""/>
     2337</v:shape><![endif]--><![if !vml]><img border=0 width=251 height=168
     2338src="Magnetic-V_files/image059.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    23382339
    23392340<p class=MsoNormal>Set <b style='mso-bidi-font-weight:normal'><span
     
    23562357
    23572358<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2358  id="Picture_x0020_22" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:357.75pt;
    2359  height:240pt;visibility:visible;mso-wrap-style:square'>
    2360  <v:imagedata src="Magnetic-V_files/image058.png" o:title=""/>
    2361 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=320
    2362 src="Magnetic-V_files/image035.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    2363 
    2364 <p class=MsoNormal>In fact there are only 4 left from the initial 184 possible
     2359 id="Picture_x0020_48" o:spid="_x0000_i1051" type="#_x0000_t75" style='width:5in;
     2360 height:292.5pt;visibility:visible;mso-wrap-style:square'>
     2361 <v:imagedata src="Magnetic-V_files/image061.png" o:title=""/>
     2362</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=390
     2363src="Magnetic-V_files/image063.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
     2364
     2365<p class=MsoNormal>In fact there are only 4 left from the initial 205 possible
    23652366space groups; we’ll have to look at each in turn. If you do <span class=GramE><b
    23662367style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23672368mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2368 minor-latin'>Try</span></b></span> on each, unfortunately there are no reflections
    2369 within our TOF frames that systematically change so we can discriminate between
    2370 them. If you then click on the number in the <span class=SpellE><b
    2371 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2372 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2373 minor-latin'>Uniq</span></b></span> column (<b style='mso-bidi-font-weight:
    2374 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2375 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>4</span></b>
    2376 in each case), GSAS-II will show the unique magnetic atom positions and their
    2377 magnetic moment components. For #2 (<span class=SpellE>Pbn’a</span>’) we see</p>
     2369minor-latin'>Try</span></b></span> on each, unfortunately there are no
     2370reflections within our TOF frames that systematically change so we can
     2371discriminate between them. If you then click on the number in the <span
     2372class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     2373"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2374minor-latin;mso-bidi-theme-font:minor-latin'>Uniq</span></b></span> column (<b
     2375style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2376mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2377minor-latin'>4</span></b> in each case), GSAS-II will show the unique magnetic
     2378atom positions and their magnetic moment components. For #2 (<span
     2379class=SpellE>Pbn’a</span>’) we see</p>
    23782380
    23792381<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    23822384 <v:imagedata src="Magnetic-V_files/image060.png" o:title=""/>
    23832385</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2384 src="Magnetic-V_files/image036.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2386src="Magnetic-V_files/image065.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    23852387
    23862388<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    23942396 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
    23952397</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2396 src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2398src="Magnetic-V_files/image067.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    23972399
    23982400<p class=MsoNormal>Again press <b style='mso-bidi-font-weight:normal'><span
     
    24062408 <v:imagedata src="Magnetic-V_files/image062.png" o:title=""/>
    24072409</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2408 src="Magnetic-V_files/image037.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2410src="Magnetic-V_files/image067.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    24092411
    24102412<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    24182420 <v:imagedata src="Magnetic-V_files/image064.png" o:title=""/>
    24192421</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2420 src="Magnetic-V_files/image111.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
     2422src="Magnetic-V_files/image069.gif" v:shapes="Picture_x0020_26"><![endif]></span>.</p>
    24212423
    24222424<p class=MsoNormal>These seem to be in pairs two (#2 &amp; #8) with no <span
     
    24732475 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    24742476</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2475 src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2477src="Magnetic-V_files/image071.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    24762478
    24772479<p class=MsoNormal>Select the <b style='mso-bidi-font-weight:normal'><span
     
    24882490 <v:imagedata src="Magnetic-V_files/image068.png" o:title=""/>
    24892491</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2490 src="Magnetic-V_files/image113.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
     2492src="Magnetic-V_files/image073.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    24912493
    24922494<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    25032505 <v:imagedata src="Magnetic-V_files/image070.png" o:title=""/>
    25042506</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=268
    2505 src="Magnetic-V_files/image114.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2507src="Magnetic-V_files/image074.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    25062508
    25072509<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    25232525 <v:imagedata src="Magnetic-V_files/image072.png" o:title=""/>
    25242526</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=148
    2525 src="Magnetic-V_files/image115.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2527src="Magnetic-V_files/image075.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    25262528
    25272529<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    25462548style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    25472549mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2548 until convergence (my <span class=SpellE>wR</span>=16.4% after several refinements).</p>
     2550until convergence (my <span class=SpellE>wR</span>=16.4% after several
     2551refinements).</p>
    25492552
    25502553<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
     
    25812584 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    25822585</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2583 src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2586src="Magnetic-V_files/image071.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    25842587
    25852588<p class=MsoNormal>We’ve done the 1<sup>st</sup> one; now pick the <b
     
    25962599 <v:imagedata src="Magnetic-V_files/image087.png" o:title=""/>
    25972600</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2598 src="Magnetic-V_files/image116.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2601src="Magnetic-V_files/image076.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    25992602
    26002603<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    26122615 <v:imagedata src="Magnetic-V_files/image089.png" o:title=""/>
    26132616</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=276
    2614 src="Magnetic-V_files/image117.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2617src="Magnetic-V_files/image077.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    26152618
    26162619<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    26242627style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    26252628mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2626 minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4 atoms;
    2627 it should look like</p>
     2629minor-latin'> My <span class=SpellE>Mz</span></span></b> allowed for all 4
     2630atoms; it should look like</p>
    26282631
    26292632<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    26322635 <v:imagedata src="Magnetic-V_files/image091.png" o:title=""/>
    26332636</v:shape><![endif]--><![if !vml]><img border=0 width=487 height=122
    2634 src="Magnetic-V_files/image118.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2637src="Magnetic-V_files/image078.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    26352638
    26362639<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    26842687 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    26852688</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2686 src="Magnetic-V_files/image112.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
     2689src="Magnetic-V_files/image071.gif" v:shapes="Picture_x0020_46"><![endif]></span></p>
    26872690
    26882691<p class=MsoNormal>We’ve done the 1<sup>st</sup> two; now pick the <b
     
    26992702 <v:imagedata src="Magnetic-V_files/image095.png" o:title=""/>
    27002703</v:shape><![endif]--><![if !vml]><img border=0 width=359 height=186
    2701 src="Magnetic-V_files/image119.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
     2704src="Magnetic-V_files/image079.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
    27022705
    27032706<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    27152718 <v:imagedata src="Magnetic-V_files/image097.png" o:title=""/>
    27162719</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=275
    2717 src="Magnetic-V_files/image120.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
     2720src="Magnetic-V_files/image080.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
    27182721
    27192722<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    27352738 <v:imagedata src="Magnetic-V_files/image099.png" o:title=""/>
    27362739</v:shape><![endif]--><![if !vml]><img border=0 width=474 height=126
    2737 src="Magnetic-V_files/image121.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
     2740src="Magnetic-V_files/image081.gif" v:shapes="Picture_x0020_53"><![endif]></span></p>
    27382741
    27392742<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    27872790 <v:imagedata src="Magnetic-V_files/image066.png" o:title=""/>
    27882791</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=207
    2789 src="Magnetic-V_files/image122.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
     2792src="Magnetic-V_files/image082.gif" v:shapes="Picture_x0020_59"><![endif]></span></p>
    27902793
    27912794<p class=MsoNormal>We’ve done the 1<sup>st</sup> three; now pick the <b
     
    28022805 <v:imagedata src="Magnetic-V_files/image103.png" o:title=""/>
    28032806</v:shape><![endif]--><![if !vml]><img border=0 width=354 height=186
    2804 src="Magnetic-V_files/image123.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
     2807src="Magnetic-V_files/image083.gif" v:shapes="Picture_x0020_64"><![endif]></span></p>
    28052808
    28062809<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    28182821 <v:imagedata src="Magnetic-V_files/image105.png" o:title=""/>
    28192822</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=271
    2820 src="Magnetic-V_files/image124.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
     2823src="Magnetic-V_files/image084.gif" v:shapes="Picture_x0020_65"><![endif]></span></p>
    28212824
    28222825<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
     
    28382841 <v:imagedata src="Magnetic-V_files/image107.png" o:title=""/>
    28392842</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=120
    2840 src="Magnetic-V_files/image125.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
     2843src="Magnetic-V_files/image085.gif" v:shapes="Picture_x0020_67"><![endif]></span></p>
    28412844
    28422845<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    28642867refinements).</p>
    28652868
    2866 <p class=MsoNormal>Save the project; we may look at it later for more refinement.</p>
     2869<p class=MsoNormal>Save the project; we may look at it later for more
     2870refinement.</p>
    28672871
    28682872<h3>Review results and complete refinement</h3>
     
    28812885 <v:imagedata src="Magnetic-V_files/image134.png" o:title=""/>
    28822886</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=426
    2883 src="Magnetic-V_files/image126.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
     2887src="Magnetic-V_files/image086.gif" v:shapes="Picture_x0020_68"><![endif]></span></p>
    28842888
    28852889<p class=MsoNormal>The principal problem seems to be peak positions; the
     
    28912895 <v:imagedata src="Magnetic-V_files/image136.png" o:title=""/>
    28922896</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=126
    2893 src="Magnetic-V_files/image127.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
     2897src="Magnetic-V_files/image088.gif" v:shapes="Picture_x0020_69"><![endif]></span></p>
    28942898
    28952899<p class=MsoNormal>Looking at the magnetic moment components, it appears that <span
     
    29142918 <v:imagedata src="Magnetic-V_files/image138.png" o:title=""/>
    29152919</v:shape><![endif]--><![if !vml]><img border=0 width=672 height=337
    2916 src="Magnetic-V_files/image128.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
     2920src="Magnetic-V_files/image090.gif" v:shapes="Picture_x0020_70"><![endif]></span></p>
    29172921
    29182922<p class=MsoNormal>Use <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     
    29232927
    29242928<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2925  id="Picture_x0020_57" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:471pt;
    2926  height:525.75pt;visibility:visible;mso-wrap-style:square'>
    2927  <v:imagedata src="Magnetic-V_files/image129.png" o:title=""/>
    2928 </v:shape><![endif]--><![if !vml]><img border=0 width=628 height=701
    2929 src="Magnetic-V_files/image130.gif" v:shapes="Picture_x0020_57"><![endif]></span></p>
     2929 id="Picture_x0020_49" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:440.25pt;
     2930 height:476.25pt;visibility:visible;mso-wrap-style:square'>
     2931 <v:imagedata src="Magnetic-V_files/image092.png" o:title=""/>
     2932</v:shape><![endif]--><![if !vml]><img border=0 width=587 height=635
     2933src="Magnetic-V_files/image093.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
    29302934
    29312935<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    29702974 <v:imagedata src="Magnetic-V_files/image142.png" o:title=""/>
    29712975</v:shape><![endif]--><![if !vml]><img border=0 width=594 height=447
    2972 src="Magnetic-V_files/image131.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
     2976src="Magnetic-V_files/image094.gif" v:shapes="Picture_x0020_72"><![endif]></span><br>
    29732977<span class=GramE>and</span> set the refine boxes for <b style='mso-bidi-font-weight:
    29742978normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     
    30103014 <v:imagedata src="Magnetic-V_files/image144.png" o:title=""/>
    30113015</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=428
    3012 src="Magnetic-V_files/image132.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
     3016src="Magnetic-V_files/image096.gif" v:shapes="Picture_x0020_73"><![endif]></span></p>
    30133017
    30143018<p class=MsoNormal>I’ve colored the tetrahedral <span class=SpellE>Mn</span>
     
    30233027style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    30243028mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit
    3025 Figure/Atom color</span></b>; select the color from the pallet. The tetrahedral
    3026 ones are ordered aligned <span class=SpellE>ferromagnetically</span> along the
    3027 doubled b-axis while the rest are in two intersecting ferromagnetic layers to
    3028 give an overall antiferromagnetic structure. This arrangement is essentially
    3029 that of Jensen &amp; Nielsen but with a properly selected magnetic space group,
    3030 <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
     3029Figure/Atom color</span></b>; select the color from the palette. The
     3030tetrahedral ones are ordered aligned <span class=SpellE>ferromagnetically</span>
     3031along the doubled b-axis while the rest are in two intersecting ferromagnetic
     3032layers to give an overall antiferromagnetic structure. This arrangement is
     3033essentially that of Jensen &amp; Nielsen but with a properly selected magnetic
     3034space group, <span class=SpellE>Pb’na</span>’, as a subgroup of I4<sub>1</sub>/<span
    30313035class=SpellE>amd</span>, and associated set of unique magnetic <span
    30323036class=SpellE>Mn</span> atoms. This completes this tutorial, you can save the
  • Tutorials/Magnetic-V/Magnetic-V_files/filelist.xml

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