Changeset 3635


Ignore:
Timestamp:
Oct 1, 2018 1:20:06 PM (5 years ago)
Author:
vondreele
Message:
 
Location:
Tutorials
Files:
55 added
31 deleted
3 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/Magnetic-III/Magnetic-III.htm

    r3632 r3635  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>16</o:Revision>
    26   <o:TotalTime>554</o:TotalTime>
     25  <o:Revision>17</o:Revision>
     26  <o:TotalTime>562</o:TotalTime>
    2727  <o:Created>2012-05-05T14:50:00Z</o:Created>
    28   <o:LastSaved>2018-09-30T13:28:00Z</o:LastSaved>
     28  <o:LastSaved>2018-10-01T13:53:00Z</o:LastSaved>
    2929  <o:Pages>19</o:Pages>
    30   <o:Words>2154</o:Words>
    31   <o:Characters>12281</o:Characters>
     30  <o:Words>2164</o:Words>
     31  <o:Characters>12339</o:Characters>
    3232  <o:Lines>102</o:Lines>
    3333  <o:Paragraphs>28</o:Paragraphs>
    34   <o:CharactersWithSpaces>14407</o:CharactersWithSpaces>
     34  <o:CharactersWithSpaces>14475</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
    … …  
    12881288normal'>Magnetic Symmetry and Applications</i> routine k-SUBGROUPSMAG (<a
    12891289href="http://iopscience.iop.org/0953-8984/28/28/286001"><span style='font-size:
    1290 10.0pt;font-family:"Arial",sans-serif'>Perez-<span class=SpellE>Mato</span>,
    1291 JM; <span class=SpellE>Gallego</span>, SV; <span class=SpellE>Elcoro</span>, L;
    1292 <span class=SpellE>Tasci</span>, E and <span class=SpellE>Aroyo</span>, MI</span><span
    1293 style='font-size:10.0pt;font-family:"Arial",sans-serif;color:windowtext;
    1294 text-decoration:none;text-underline:none'><br>
    1295 </span><i><span style='font-size:10.0pt;font-family:"Arial",sans-serif'>J. of
    1296 Phys.: <span class=SpellE>Condens</span> Matter</span></i><span
    1297 style='font-size:10.0pt;font-family:"Arial",sans-serif'> (2016), <b>28</b>:28601</span></a>)
    1298 to determine a magnetic crystal structure with a non-zero propagation vector.
    1299 If you have not done so already, you may wish to do the Simple Magnetic
    1300 Structures tutorial first as it contains some background information that will
    1301 not be covered here. It is also helpful to do parts I and II of the series of
    1302 Magnetic Structures tutorials. To make this work, your computer must have an
    1303 internet connection for GSAS-II to access this site. (We will supply the
    1304 project file that results after k-SUBGROUPSMAG is called in case you lack
    1305 internet access).</p>
     129010.0pt;font-family:"Arial",sans-serif'>Perez-Mato, JM; <span class=SpellE>Gallego</span>,
     1291SV; <span class=SpellE>Elcoro</span>, L; <span class=SpellE>Tasci</span>, E and
     1292<span class=SpellE>Aroyo</span>, MI, <i>J. of Phys.: <span class=SpellE>Condens</span>
     1293Matter</i> (2016), <b>28</b>:28601</span></a>) to determine a magnetic crystal
     1294structure with a non-zero propagation vector. If you have not done so already,
     1295you may wish to do the Simple Magnetic Structures tutorial first as it contains
     1296some background information that will not be covered here. It is also helpful
     1297to do parts I and II of the series of Magnetic Structures tutorials. To make
     1298this work, your computer must have an internet connection for GSAS-II to access
     1299this site. (We will supply the project file that results after k-SUBGROUPSMAG
     1300is called in case you lack internet access).</p>
    13061301
    13071302<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
    … …  
    13261321 <o:lock v:ext="edit" aspectratio="t"/>
    13271322</v:shapetype><v:shape id="Picture_x0020_4" o:spid="_x0000_i1055" type="#_x0000_t75"
    1328  style='width:359.25pt;height:369.75pt;visibility:visible;mso-wrap-style:square'>
     1323 style='width:359.25pt;height:369pt;visibility:visible;mso-wrap-style:square'>
    13291324 <v:imagedata src="Magnetic-III_files/image001.png" o:title=""/>
    1330 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=493
    1331 src="Magnetic-III_files/image002.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1325</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=492
     1326src="Magnetic-III_files/image004.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    13321327
    13331328<p class=MsoNormal>In this example, we will determine the magnetic structure
    … …  
    13501345EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    13511346 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1352  <v:imagedata src="Magnetic-III_files/image036.png" o:title="" chromakey="white"/>
     1347 <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
    13531348</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1354 src="Magnetic-III_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1349src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    13551350with a= 5.64870 Å and c= 5.64870 Å. From the structure drawing above, you can
    13561351see a tetrameric string of face sharing CoO<sub>6</sub> <span class=SpellE>octahedra</span>
    … …  
    14331428
    14341429<p class=MsoListParagraphCxSpLast><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1435  id="Picture_x0020_5" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:324.75pt;
     1430 id="Picture_x0020_5" o:spid="_x0000_i1054" type="#_x0000_t75" style='width:324pt;
    14361431 height:199.5pt;visibility:visible;mso-wrap-style:square'>
    14371432 <v:imagedata src="Magnetic-III_files/image003.png" o:title=""/>
    1438 </v:shape><![endif]--><![if !vml]><img border=0 width=433 height=266
    1439 src="Magnetic-III_files/image006.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1433</v:shape><![endif]--><![if !vml]><img border=0 width=432 height=266
     1434src="Magnetic-III_files/image057.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    14401435
    14411436<p class=MsoNormal style='margin-left:.5in'><span class=GramE>and</span> the
    … …  
    14441439<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    14451440 id="Picture_x0020_6" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:324.75pt;
    1446  height:334.5pt;visibility:visible;mso-wrap-style:square'>
     1441 height:335.25pt;visibility:visible;mso-wrap-style:square'>
    14471442 <v:imagedata src="Magnetic-III_files/image005.png" o:title=""/>
    1448 </v:shape><![endif]--><![if !vml]><img border=0 width=433 height=446
    1449 src="Magnetic-III_files/image008.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1443</v:shape><![endif]--><![if !vml]><img border=0 width=433 height=447
     1444src="Magnetic-III_files/image058.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    14501445
    14511446<p class=MsoNormal style='margin-left:.5in'>We will use the default limits.</p>
    … …  
    15071502 <v:imagedata src="Magnetic-III_files/image007.png" o:title=""/>
    15081503</v:shape><![endif]--><![if !vml]><img border=0 width=430 height=235
    1509 src="Magnetic-III_files/image010.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1504src="Magnetic-III_files/image059.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    15101505
    15111506<h3>Step 3. Check powder pattern indexing</h3>
    15121507
    1513 <p class=MsoNormal>Here the objective is to determine how the reflection positions
    1514 generated from the chemical (“nuclear”) crystal structure lattice match up with
    1515 the peaks observed for this antiferromagnet. </p>
     1508<p class=MsoNormal>Here the objective is to determine how the reflection
     1509positions generated from the chemical (“nuclear”) crystal structure lattice
     1510match up with the peaks observed for this antiferromagnet. </p>
    15161511
    15171512<p class=MsoNormal>Select <b style='mso-bidi-font-weight:normal'><span
    … …  
    15251520 <v:imagedata src="Magnetic-III_files/image009.png" o:title=""/>
    15261521</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=162
    1527 src="Magnetic-III_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1522src="Magnetic-III_files/image060.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    15281523
    15291524<p class=MsoNormal>This can use lattice parameters &amp; space groups to
    … …  
    15481543and the Indexing controls will be change<br>
    15491544<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
    1550  o:spid="_x0000_i1050" type="#_x0000_t75" style='width:358.5pt;height:114pt;
     1545 o:spid="_x0000_i1050" type="#_x0000_t75" style='width:357.75pt;height:114pt;
    15511546 visibility:visible;mso-wrap-style:square'>
    15521547 <v:imagedata src="Magnetic-III_files/image011.png" o:title=""/>
    1553 </v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
    1554 src="Magnetic-III_files/image014.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1548</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=152
     1549src="Magnetic-III_files/image061.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    15551550
    15561551<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
    … …  
    15671562EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    15681563 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1569  <v:imagedata src="Magnetic-III_files/image036.png" o:title="" chromakey="white"/>
     1564 <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
    15701565</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1571 src="Magnetic-III_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1566src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    15721567and those lattice parameters. </p>
    15731568
    … …  
    15761571mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin;mso-no-proof:
    15771572yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1049"
    1578  type="#_x0000_t75" style='width:355.5pt;height:366pt;visibility:visible;
     1573 type="#_x0000_t75" style='width:354.75pt;height:366pt;visibility:visible;
    15791574 mso-wrap-style:square'>
    15801575 <v:imagedata src="Magnetic-III_files/image013.png" o:title=""/>
    1581 </v:shape><![endif]--><![if !vml]><img border=0 width=474 height=488
    1582 src="Magnetic-III_files/image016.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
     1576</v:shape><![endif]--><![if !vml]><img border=0 width=473 height=488
     1577src="Magnetic-III_files/image062.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
    15831578
    15841579<p class=MsoNormal>I’ve expanded &amp; shifted the plot slightly to see that a
    … …  
    15931588EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    15941589 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1595  <v:imagedata src="Magnetic-III_files/image036.png" o:title="" chromakey="white"/>
     1590 <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
    15961591</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1597 src="Magnetic-III_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1592src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    15981593lacks space group extinctions so there is no need to change it as in previous
    15991594tutorials) and lattice. Antiferromagnetic ordering may force an increase in the
    … …  
    16121607
    16131608<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1614  id="Picture_x0020_11" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357.75pt;
     1609 id="Picture_x0020_11" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357pt;
    16151610 height:114pt;visibility:visible;mso-wrap-style:square'>
    16161611 <v:imagedata src="Magnetic-III_files/image015.png" o:title=""/>
    1617 </v:shape><![endif]--><![if !vml]><img border=0 width=477 height=152
    1618 src="Magnetic-III_files/image018.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1612</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=152
     1613src="Magnetic-III_files/image063.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    16191614
    16201615<p class=MsoNormal>Notice that the a-axis (11.2974) is now twice the original
    … …  
    16221617
    16231618<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1624  id="Picture_x0020_12" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:357pt;
    1625  height:367.5pt;visibility:visible;mso-wrap-style:square'>
     1619 id="Picture_x0020_12" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:356.25pt;
     1620 height:366.75pt;visibility:visible;mso-wrap-style:square'>
    16261621 <v:imagedata src="Magnetic-III_files/image017.png" o:title=""/>
    1627 </v:shape><![endif]--><![if !vml]><img border=0 width=476 height=490
    1628 src="Magnetic-III_files/image020.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1622</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=489
     1623src="Magnetic-III_files/image064.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
    16291624
    16301625<p class=MsoNormal>Clearly that did not index all the observed peaks, so we
    … …  
    16401635<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    16411636 id="Picture_x0020_13" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:5in;
    1642  height:370.5pt;visibility:visible;mso-wrap-style:square'>
     1637 height:369.75pt;visibility:visible;mso-wrap-style:square'>
    16431638 <v:imagedata src="Magnetic-III_files/image019.png" o:title=""/>
    1644 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=494
    1645 src="Magnetic-III_files/image022.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1639</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=493
     1640src="Magnetic-III_files/image065.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
    16461641
    16471642<p class=MsoNormal>In this case every powder peak is indexed so a doubling of
    … …  
    16731668 <v:imagedata src="Magnetic-III_files/image021.png" o:title=""/>
    16741669</v:shape><![endif]--><![if !vml]><img border=0 width=222 height=371
    1675 src="Magnetic-III_files/image024.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
     1670src="Magnetic-III_files/image066.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
    16761671
    16771672<p class=MsoNormal>These are the controls for running the Bilbao routine. The
    … …  
    16861681EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    16871682 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1688  <v:imagedata src="Magnetic-III_files/image036.png" o:title="" chromakey="white"/>
     1683 <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
    16891684</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1690 src="Magnetic-III_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2)
     1685src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2)
    16911686is taken from the Space Group entry on the Unit Cells window. Since we just
    16921687discovered the propagation vector as (0<span class=GramE>,0,1</span>/2) change <b
    … …  
    17141709 <v:imagedata src="Magnetic-III_files/image023.png" o:title=""/>
    17151710</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1716 src="Magnetic-III_files/image026.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1711src="Magnetic-III_files/image067.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
    17171712
    17181713<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
    … …  
    17351730Project</span></b> from the main menu to access it as “<b style='mso-bidi-font-weight:
    17361731normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1737 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6.gpx</span></b>”).
     1732minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6.gpx</span></b>”,
     1733then do <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     1734style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     1735mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span><b
     1736style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     1737mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1738minor-latin'> as</span></b> to save it immediately in your working directory.).
    17381739The Unit Cells List window will show the results</p>
    17391740
    … …  
    17431744 <v:imagedata src="Magnetic-III_files/image025.png" o:title=""/>
    17441745</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=256
    1745 src="Magnetic-III_files/image028.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1746src="Magnetic-III_files/image068.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    17461747
    17471748<p class=MsoNormal>Use the <b style='mso-bidi-font-weight:normal'><span
    … …  
    17571758 <v:imagedata src="Magnetic-III_files/image027.png" o:title=""/>
    17581759</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=439
    1759 src="Magnetic-III_files/image030.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1760src="Magnetic-III_files/image069.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    17601761
    17611762<p class=MsoNormal>These are the magnetic symmetry operations for P<sub>c</sub>
    … …  
    17851786 <v:imagedata src="Magnetic-III_files/image029.png" o:title=""/>
    17861787</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=246
    1787 src="Magnetic-III_files/image032.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1788src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
    17881789
    17891790<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    17971798 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
    17981799</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
    1799 src="Magnetic-III_files/image034.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1800src="Magnetic-III_files/image071.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    18001801
    18011802<p class=MsoNormal>This shows all magnetic phases that were marked <span
    … …  
    18121813 <v:imagedata src="Magnetic-III_files/image033.png" o:title=""/>
    18131814</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
    1814 src="Magnetic-III_files/image038.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1815src="Magnetic-III_files/image072.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    18151816
    18161817<p class=MsoNormal>Since the chemical phase had three Co atoms, having three
    … …  
    18371838EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025"
    18381839 type="#_x0000_t75" style='width:6.75pt;height:14.25pt'>
    1839  <v:imagedata src="Magnetic-III_files/image036.png" o:title="" chromakey="white"/>
     1840 <v:imagedata src="Magnetic-III_files/image035.png" o:title="" chromakey="white"/>
    18401841</v:shape><![endif]--><![if !vml]><img width=9 height=19
    1841 src="Magnetic-III_files/image004.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
     1842src="Magnetic-III_files/image036.gif" v:shapes="_x0000_i1025"><![endif]></span><![endif]>m2
    18421843magnetic phase just created.</p>
    18431844
    18441845<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1845  id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468pt;
     1846 id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;
    18461847 height:247.5pt;visibility:visible;mso-wrap-style:square'>
    18471848 <v:imagedata src="Magnetic-III_files/image037.png" o:title=""/>
    1848 </v:shape><![endif]--><![if !vml]><img border=0 width=624 height=330
    1849 src="Magnetic-III_files/image040.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1849</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=330
     1850src="Magnetic-III_files/image073.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
    18501851
    18511852<p class=MsoNormal>Select Atoms, enter <b style='mso-bidi-font-weight:normal'><span
    … …  
    18661867 <v:imagedata src="Magnetic-III_files/image039.png" o:title=""/>
    18671868</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=864
    1868 src="Magnetic-III_files/image042.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1869src="Magnetic-III_files/image074.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    18691870
    18701871<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    18781879 <v:imagedata src="Magnetic-III_files/image041.png" o:title=""/>
    18791880</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=164
    1880 src="Magnetic-III_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1881src="Magnetic-III_files/image075.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    18811882
    18821883<p class=MsoNormal>This is similar to what happened in the previous tutorial
    … …  
    18941895 <v:imagedata src="Magnetic-III_files/image043.png" o:title=""/>
    18951896</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=359
    1896 src="Magnetic-III_files/image046.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1897src="Magnetic-III_files/image076.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    18971898
    18981899<p class=MsoNormal>The actual conflict is the 2<sup>nd</sup> from last one “<b
    … …  
    19071908<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    19081909 id="Picture_x0020_25" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:359.25pt;
    1909  height:267.75pt;visibility:visible;mso-wrap-style:square'>
     1910 height:267pt;visibility:visible;mso-wrap-style:square'>
    19101911 <v:imagedata src="Magnetic-III_files/image045.png" o:title=""/>
    1911 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=357
    1912 src="Magnetic-III_files/image048.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     1912</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=356
     1913src="Magnetic-III_files/image077.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    19131914
    19141915<p class=MsoNormal>Now try <b style='mso-bidi-font-weight:normal'><span
    … …  
    19581959
    19591960<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1960  id="Picture_x0020_26" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:356.25pt;
    1961  height:598.5pt;visibility:visible;mso-wrap-style:square'>
     1961 id="_x0000_i1033" type="#_x0000_t75" style='width:356.25pt;height:598.5pt;
     1962 visibility:visible;mso-wrap-style:square'>
    19621963 <v:imagedata src="Magnetic-III_files/image047.png" o:title=""/>
    19631964</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=798
    1964 src="Magnetic-III_files/image050.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     1965src="Magnetic-III_files/image078.gif" v:shapes="_x0000_i1033"><![endif]></span></p>
    19651966
    19661967<p class=MsoNormal>The fit to the powder pattern looks quite good</p>
    19671968
    19681969<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1969  id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:5in;
    1970  height:282.75pt;visibility:visible;mso-wrap-style:square'>
     1970 id="_x0000_i1032" type="#_x0000_t75" style='width:5in;height:282.75pt;
     1971 visibility:visible;mso-wrap-style:square'>
    19711972 <v:imagedata src="Magnetic-III_files/image049.png" o:title=""/>
    19721973</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=377
    1973 src="Magnetic-III_files/image052.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1974src="Magnetic-III_files/image079.gif" v:shapes="_x0000_i1032"><![endif]></span></p>
    19741975
    19751976<p class=MsoNormal>But we should try the other solution to see if it is better.
    … …  
    19951996
    19961997<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1997  id="Picture_x0020_28" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
    1998  height:184.5pt;visibility:visible;mso-wrap-style:square'>
     1998 id="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;height:184.5pt;
     1999 visibility:visible;mso-wrap-style:square'>
    19992000 <v:imagedata src="Magnetic-III_files/image051.png" o:title=""/>
    20002001</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=246
    2001 src="Magnetic-III_files/image054.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     2002src="Magnetic-III_files/image080.gif" v:shapes="_x0000_i1031"><![endif]></span></p>
    20022003
    20032004<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    … …  
    20072008
    20082009<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2009  id="_x0000_i1030" type="#_x0000_t75" style='width:222.75pt;height:222.75pt;
    2010  visibility:visible;mso-wrap-style:square'>
     2010 id="Picture_x0020_26" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:222.75pt;
     2011 height:222.75pt;visibility:visible;mso-wrap-style:square'>
    20112012 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
    20122013</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
    2013 src="Magnetic-III_files/image034.gif" v:shapes="_x0000_i1030"><![endif]></span></p>
     2014src="Magnetic-III_files/image071.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    20142015
    20152016<p class=MsoNormal>We already tried the 1<sup>st</sup> one; now select the 2<sup>nd</sup>
    … …  
    20172018
    20182019<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2019  id="_x0000_i1029" type="#_x0000_t75" style='width:283.5pt;height:123.75pt;
    2020  visibility:visible;mso-wrap-style:square'>
     2020 id="Picture_x0020_27" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:283.5pt;
     2021 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    20212022 <v:imagedata src="Magnetic-III_files/image053.png" o:title=""/>
    20222023</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
    2023 src="Magnetic-III_files/image056.gif" v:shapes="_x0000_i1029"><![endif]></span></p>
     2024src="Magnetic-III_files/image081.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    20242025
    20252026<p class=MsoNormal>It looks very similar to what we had before; close
    … …  
    20302031new project <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20312032"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2032 minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6 mag_2.gpx</span></b> will
    2033 be created. The General tab for this new phase will be shown</p>
    2034 
    2035 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2036  id="_x0000_i1028" type="#_x0000_t75" style='width:363.75pt;height:186.75pt;
    2037  visibility:visible;mso-wrap-style:square'>
     2033minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6 mag_2.gpx</span></b> will be
     2034created. The General tab for this new phase will be shown</p>
     2035
     2036<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     2037 id="Picture_x0020_28" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:363.75pt;
     2038 height:186.75pt;visibility:visible;mso-wrap-style:square'>
    20382039 <v:imagedata src="Magnetic-III_files/image055.png" o:title=""/>
    20392040</v:shape><![endif]--><![if !vml]><img border=0 width=485 height=249
    2040 src="Magnetic-III_files/image090.gif" v:shapes="_x0000_i1028"><![endif]></span></p>
     2041src="Magnetic-III_files/image082.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    20412042
    20422043<p class=MsoNormal>Select the Atoms tab &amp; set <span class=SpellE>Mz</span>
    … …  
    20442045style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20452046mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1.0</span></b>.
    2046 Then do the refinement steps we outlined for the 1<sup>st</sup> magnetic
    2047 structure. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2048 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2049 minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> first
    2050 – you’ll again have to correct he constraints by deleting the duplicate one.
    2051 Then set the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    2052 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2053 minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> refine flags for the
    2054 magnetic atoms; do <b style='mso-bidi-font-weight:normal'><span
     2047Then do the refinement steps we outlined for the 1<sup>st</sup> magnetic structure.
     2048Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2049mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2050minor-latin'>Calculate/Refine</span></b> first – you’ll again have to correct
     2051he constraints by deleting the duplicate one. Then set the <b style='mso-bidi-font-weight:
     2052normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2053minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
     2054refine flags for the magnetic atoms; do <b style='mso-bidi-font-weight:normal'><span
    20552055style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20562056mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
    … …  
    21062106 <v:imagedata src="Magnetic-III_files/image084.png" o:title=""/>
    21072107</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=110
    2108 src="Magnetic-III_files/image091.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2108src="Magnetic-III_files/image083.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    21092109
    21102110<p class=MsoNormal><span class=GramE>gives</span> <span class=SpellE>Mz</span>=3.296(35);
    21112111the <span class=SpellE>esd</span> is from <b style='mso-bidi-font-weight:normal'><span
    21122112style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2113 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6 mag_2.lst</span></b>.
    2114 The structure is then</p>
     2113mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6
     2114mag_2.lst</span></b>. The structure is then</p>
    21152115
    21162116<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    21192119 <v:imagedata src="Magnetic-III_files/image086.png" o:title=""/>
    21202120</v:shape><![endif]--><![if !vml]><img border=0 width=237 height=480
    2121 src="Magnetic-III_files/image092.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
     2121src="Magnetic-III_files/image085.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
    21222122 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:187.5pt;
    21232123 height:358.5pt;visibility:visible;mso-wrap-style:square'>
    21242124 <v:imagedata src="Magnetic-III_files/image088.png" o:title=""/>
    21252125</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=478
    2126 src="Magnetic-III_files/image093.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2126src="Magnetic-III_files/image087.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
    21272127
    21282128<p class=MsoNormal>I’ve placed the doubled c-axis chemical structure so you can
    21292129see the relationship between them.</p>
    21302130
    2131 <p class=MsoNormal>If I impose a similar constraint for the 1<sup>st</sup>
    2132 model, the final <span class=SpellE>wR</span>=7.524% is slightly higher than for
    2133 the 2<sup>nd</sup> model. This concludes this tutorial; you probably want to <span
    2134 class=GramE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    2135 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2136 minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span> both
    2137 projects before closing GSAS-II.</p>
     2131<p class=MsoNormal>If I impose a similar constraint for the 1<sup>st</sup> model,
     2132the final <span class=SpellE>wR</span>=7.524% is slightly higher than for the 2<sup>nd</sup>
     2133model. This concludes this tutorial; you probably want to <span class=GramE><b
     2134style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2135mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2136minor-latin'>Save</span></b></span> both projects before closing GSAS-II.</p>
    21382137
    21392138</div>

  • Tutorials/Magnetic-III/Magnetic-III_files/filelist.xml

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