Changeset 3700 for Tutorials


Ignore:
Timestamp:
Oct 23, 2018 8:57:35 AM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-III
Files:
3 added
25 edited

Legend:

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

    r3642 r3700  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>20</o:Revision>
    26   <o:TotalTime>589</o:TotalTime>
     25  <o:Revision>22</o:Revision>
     26  <o:TotalTime>763</o:TotalTime>
    2727  <o:Created>2012-05-05T14:50:00Z</o:Created>
    28   <o:LastSaved>2018-10-03T19:22:00Z</o:LastSaved>
     28  <o:LastSaved>2018-10-23T13:56:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    30   <o:Words>2187</o:Words>
    31   <o:Characters>12468</o:Characters>
    32   <o:Lines>103</o:Lines>
    33   <o:Paragraphs>29</o:Paragraphs>
    34   <o:CharactersWithSpaces>14626</o:CharactersWithSpaces>
     30  <o:Words>2118</o:Words>
     31  <o:Characters>12074</o:Characters>
     32  <o:Lines>100</o:Lines>
     33  <o:Paragraphs>28</o:Paragraphs>
     34  <o:CharactersWithSpaces>14164</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
     
    4040<!--[if gte mso 9]><xml>
    4141 <w:WordDocument>
    42   <w:Zoom>108</w:Zoom>
    4342  <w:SpellingState>Clean</w:SpellingState>
    4443  <w:GrammarState>Clean</w:GrammarState>
     
    12931292vector. If you have not done so already, you may wish to do the Simple Magnetic
    12941293Structures tutorial first as it contains some background information that will
    1295 not be covered here. It is also helpful to do parts I and II of the series of
    1296 Magnetic Structures tutorials. To make this work, your computer must have an
    1297 internet connection for GSAS-II to access this site. (We will supply the
    1298 project file that results after k-SUBGROUPSMAG is called in case you lack
    1299 internet access).</p>
     1294not be covered here. It is also helpful to do parts I and II of the series of Magnetic
     1295Structures tutorials. To make this work, your computer must have an internet
     1296connection for GSAS-II to access this site. (We will supply the project file
     1297that results after k-SUBGROUPSMAG is called in case you lack internet access).</p>
    13001298
    13011299<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype
     
    13191317 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
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    13231321 <v:imagedata src="Magnetic-III_files/image001.png" o:title=""/>
     
    14271425
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    14301428 height:199.5pt;visibility:visible;mso-wrap-style:square'>
    14311429 <v:imagedata src="Magnetic-III_files/image003.png" o:title=""/>
     
    14371435
    14381436<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    14411439 <v:imagedata src="Magnetic-III_files/image005.png" o:title=""/>
     
    14971495The General tab for the phase is shown next<br>
    14981496<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_7"
    1499  o:spid="_x0000_i1052" type="#_x0000_t75" style='width:322.5pt;height:176.25pt;
     1497 o:spid="_x0000_i1049" type="#_x0000_t75" style='width:322.5pt;height:176.25pt;
    15001498 visibility:visible;mso-wrap-style:square'>
    15011499 <v:imagedata src="Magnetic-III_files/image007.png" o:title=""/>
    15021500</v:shape><![endif]--><![if !vml]><img border=0 width=430 height=235
    1503 src="Magnetic-III_files/image057.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1501src="Magnetic-III_files/image028.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    15041502
    15051503<h3>Step 3. Check powder pattern indexing</h3>
     
    15131511histogram (begins with PWDR); the Indexing controls will be shown<br>
    15141512<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8"
    1515  o:spid="_x0000_i1051" type="#_x0000_t75" style='width:359.25pt;height:121.5pt;
     1513 o:spid="_x0000_i1048" type="#_x0000_t75" style='width:359.25pt;height:121.5pt;
    15161514 visibility:visible;mso-wrap-style:square'>
    15171515 <v:imagedata src="Magnetic-III_files/image009.png" o:title=""/>
    15181516</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=162
    1519 src="Magnetic-III_files/image058.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1517src="Magnetic-III_files/image057.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    15201518
    15211519<p class=MsoNormal>This can use lattice parameters &amp; space groups to
     
    15401538and the Indexing controls will be change<br>
    15411539<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9"
    1542  o:spid="_x0000_i1050" type="#_x0000_t75" style='width:357.75pt;height:114pt;
     1540 o:spid="_x0000_i1047" type="#_x0000_t75" style='width:357.75pt;height:114pt;
    15431541 visibility:visible;mso-wrap-style:square'>
    15441542 <v:imagedata src="Magnetic-III_files/image011.png" o:title=""/>
    15451543</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=152
    1546 src="Magnetic-III_files/image059.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
     1544src="Magnetic-III_files/image058.gif" v:shapes="Picture_x0020_9"><![endif]></span></p>
    15471545
    15481546<p class=MsoNormal><span class=GramE>showing</span> the lattice constants for
     
    15671565style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    15681566mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin;mso-no-proof:
    1569 yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1049"
     1567yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1046"
    15701568 type="#_x0000_t75" style='width:354.75pt;height:366pt;visibility:visible;
    15711569 mso-wrap-style:square'>
    15721570 <v:imagedata src="Magnetic-III_files/image013.png" o:title=""/>
    15731571</v:shape><![endif]--><![if !vml]><img border=0 width=473 height=488
    1574 src="Magnetic-III_files/image060.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
     1572src="Magnetic-III_files/image059.gif" v:shapes="Picture_x0020_10"><![endif]></span></b></p>
    15751573
    15761574<p class=MsoNormal>I’ve expanded &amp; shifted the plot slightly to see that a
     
    16031601
    16041602<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1605  id="Picture_x0020_11" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:357pt;
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    16061604 height:114pt;visibility:visible;mso-wrap-style:square'>
    16071605 <v:imagedata src="Magnetic-III_files/image015.png" o:title=""/>
    16081606</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=152
    1609 src="Magnetic-III_files/image061.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1607src="Magnetic-III_files/image060.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    16101608
    16111609<p class=MsoNormal>Notice that the a-axis (11.2974) is now twice the original
     
    16131611
    16141612<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1615  id="Picture_x0020_12" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:356.25pt;
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    16161614 height:366.75pt;visibility:visible;mso-wrap-style:square'>
    16171615 <v:imagedata src="Magnetic-III_files/image017.png" o:title=""/>
    16181616</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=489
    1619 src="Magnetic-III_files/image062.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1617src="Magnetic-III_files/image061.gif" v:shapes="Picture_x0020_12"><![endif]></span></p>
    16201618
    16211619<p class=MsoNormal>Clearly that did not index all the observed peaks, so we
     
    16301628
    16311629<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1632  id="Picture_x0020_13" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:5in;
     1630 id="Picture_x0020_13" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:5in;
    16331631 height:369.75pt;visibility:visible;mso-wrap-style:square'>
    16341632 <v:imagedata src="Magnetic-III_files/image019.png" o:title=""/>
    16351633</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=493
    1636 src="Magnetic-III_files/image063.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1634src="Magnetic-III_files/image062.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
    16371635
    16381636<p class=MsoNormal>In this case every powder peak is indexed so a doubling of
     
    16611659
    16621660<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1663  id="Picture_x0020_32" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:182.25pt;
    1664  height:299.25pt;visibility:visible;mso-wrap-style:square'>
    1665  <v:imagedata src="Magnetic-III_files/image028.png" o:title=""/>
    1666 </v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
    1667 src="Magnetic-III_files/image064.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
     1661 id="Picture_x0020_32" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:207.75pt;
     1662 height:225.75pt;visibility:visible;mso-wrap-style:square'>
     1663 <v:imagedata src="Magnetic-III_files/image030.png" o:title=""/>
     1664</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
     1665src="Magnetic-III_files/image063.gif" v:shapes="Picture_x0020_32"><![endif]></span></p>
    16681666
    16691667<p class=MsoNormal>These are the controls for running the Bilbao routine. The
     
    17021700
    17031701<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1704  id="Picture_x0020_15" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:357.75pt;
    1705  height:123.75pt;visibility:visible;mso-wrap-style:square'>
     1702 id="_x0000_i1041" type="#_x0000_t75" style='width:357.75pt;height:123.75pt;
     1703 visibility:visible;mso-wrap-style:square'>
    17061704 <v:imagedata src="Magnetic-III_files/image023.png" o:title=""/>
    17071705</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1708 src="Magnetic-III_files/image065.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
     1706src="Magnetic-III_files/image064.gif" v:shapes="_x0000_i1041"><![endif]></span></p>
    17091707
    17101708<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    17371735
    17381736<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1739  id="Picture_x0020_33" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:360.75pt;
     1737 id="Picture_x0020_33" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:360.75pt;
    17401738 height:293.25pt;visibility:visible;mso-wrap-style:square'>
    17411739 <v:imagedata src="Magnetic-III_files/image066.png" o:title=""/>
    17421740</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=391
    1743 src="Magnetic-III_files/image067.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     1741src="Magnetic-III_files/image065.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    17441742
    17451743<p class=MsoNormal>Notice that the number of unique magnetic atoms is either 3
     
    17531751
    17541752<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1755  id="Picture_x0020_17" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:304.5pt;
     1753 id="Picture_x0020_14" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:304.5pt;
    17561754 height:330pt;visibility:visible;mso-wrap-style:square'>
    17571755 <v:imagedata src="Magnetic-III_files/image027.png" o:title=""/>
    17581756</v:shape><![endif]--><![if !vml]><img border=0 width=406 height=440
    1759 src="Magnetic-III_files/image068.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1757src="Magnetic-III_files/image067.gif" v:shapes="Picture_x0020_14"><![endif]></span></p>
    17601758
    17611759<p class=MsoNormal>These are the magnetic symmetry operations for P<sub>c</sub>
     
    17811779
    17821780<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1783  id="Picture_x0020_18" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:359.25pt;
     1781 id="Picture_x0020_15" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:359.25pt;
    17841782 height:184.5pt;visibility:visible;mso-wrap-style:square'>
    17851783 <v:imagedata src="Magnetic-III_files/image029.png" o:title=""/>
    17861784</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=246
    1787 src="Magnetic-III_files/image069.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1785src="Magnetic-III_files/image068.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
    17881786
    17891787<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    17901788style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    17911789mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    1792 magnetic phase</span></b>; that will make a small popup dialog</p>
     1790magnetic/subgroup phase</span></b>; that will make a small popup dialog</p>
    17931791
    17941792<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1795  id="Picture_x0020_19" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:222.75pt;
     1793 id="Picture_x0020_16" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:222.75pt;
    17961794 height:222.75pt;visibility:visible;mso-wrap-style:square'>
    17971795 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
    17981796</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
    1799 src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1797src="Magnetic-III_files/image069.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18001798
    18011799<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
     
    18081806
    18091807<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1810  id="_x0000_i1039" type="#_x0000_t75" style='width:283.5pt;height:123.75pt;
    1811  visibility:visible;mso-wrap-style:square'>
     1808 id="Picture_x0020_17" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:283.5pt;
     1809 height:123.75pt;visibility:visible;mso-wrap-style:square'>
    18121810 <v:imagedata src="Magnetic-III_files/image033.png" o:title=""/>
    18131811</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
    1814 src="Magnetic-III_files/image071.gif" v:shapes="_x0000_i1039"><![endif]></span></p>
     1812src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    18151813
    18161814<p class=MsoNormal>Since the chemical phase had three Co atoms, having three
     
    18431841
    18441842<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1845  id="_x0000_i1038" type="#_x0000_t75" style='width:468.75pt;height:247.5pt;
    1846  visibility:visible;mso-wrap-style:square'>
     1843 id="Picture_x0020_18" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:468.75pt;
     1844 height:247.5pt;visibility:visible;mso-wrap-style:square'>
    18471845 <v:imagedata src="Magnetic-III_files/image037.png" o:title=""/>
    18481846</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=330
    1849 src="Magnetic-III_files/image072.gif" v:shapes="_x0000_i1038"><![endif]></span></p>
     1847src="Magnetic-III_files/image071.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
    18501848
    18511849<p class=MsoNormal>Select Atoms, enter <b style='mso-bidi-font-weight:normal'><span
     
    18621860
    18631861<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1864  id="_x0000_i1037" type="#_x0000_t75" style='width:340.5pt;height:9in;
    1865  visibility:visible;mso-wrap-style:square'>
     1862 id="Picture_x0020_19" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:340.5pt;
     1863 height:9in;visibility:visible;mso-wrap-style:square'>
    18661864 <v:imagedata src="Magnetic-III_files/image039.png" o:title=""/>
    18671865</v:shape><![endif]--><![if !vml]><img border=0 width=454 height=864
    1868 src="Magnetic-III_files/image073.gif" v:shapes="_x0000_i1037"><![endif]></span></p>
     1866src="Magnetic-III_files/image072.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    18691867
    18701868<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    18711869style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    18721870mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine
    1873 </span></b>for the initial refinement. An error popup will show</p>
    1874 
    1875 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1876  id="Picture_x0020_20" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:363.75pt;
    1877  height:123pt;visibility:visible;mso-wrap-style:square'>
    1878  <v:imagedata src="Magnetic-III_files/image041.png" o:title=""/>
    1879 </v:shape><![endif]--><![if !vml]><img border=0 width=485 height=164
    1880 src="Magnetic-III_files/image074.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    1881 
    1882 <p class=MsoNormal>This is similar to what happened in the previous tutorial
    1883 (and is a bug). Press <b style='mso-bidi-font-weight:normal'><span
    1884 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1885 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>OK</span></b>
    1886 &amp; go to the Constraints entry; we’ll see this same message again. Press <b
     1871</span></b>for the initial refinement. The <span class=SpellE>wR</span> ~18%
     1872with some intensity for all the peaks in the pattern, but the magnetic moments
     1873are probably wrong. Go to the magnetic phase Atoms tab and select refine <b
    18871874style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    18881875mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1889 minor-latin'>OK</span></b> and the constraints will show</p>
    1890 
    1891 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1892  id="Picture_x0020_21" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:361.5pt;
    1893  height:269.25pt;visibility:visible;mso-wrap-style:square'>
    1894  <v:imagedata src="Magnetic-III_files/image043.png" o:title=""/>
    1895 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=359
    1896 src="Magnetic-III_files/image075.gif" v:shapes="Picture_x0020_21"><![endif]></span></p>
    1897 
    1898 <p class=MsoNormal>The actual conflict is the 2<sup>nd</sup> from last one “<b
    1899 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    1900 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1901 minor-latin'>EQUIV 1::A0 = 1.000*0::A0</span></b>” which is a duplicate of the
    1902 one above it. <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1903 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1904 minor-latin;mso-bidi-theme-font:minor-latin'>Delete</span></b> it; the error is
    1905 cleared</p>
    1906 
    1907 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1908  id="Picture_x0020_22" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:359.25pt;
    1909  height:267pt;visibility:visible;mso-wrap-style:square'>
    1910  <v:imagedata src="Magnetic-III_files/image045.png" o:title=""/>
    1911 </v:shape><![endif]--><![if !vml]><img border=0 width=479 height=356
    1912 src="Magnetic-III_files/image076.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    1913 
    1914 <p class=MsoNormal>Now try <b style='mso-bidi-font-weight:normal'><span
    1915 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1916 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1917 again. The <span class=SpellE>wR</span> ~18% with some intensity for all the
    1918 peaks in the pattern, but the magnetic moments are probably wrong. Go to the
    1919 magnetic phase Atoms tab and select refine <b style='mso-bidi-font-weight:normal'><span
    1920 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1921 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
    1922 for all three Co atoms. Do <b style='mso-bidi-font-weight:normal'><span
    1923 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1924 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
     1876minor-latin'>M</span></b> for all three Co atoms. Do <b style='mso-bidi-font-weight:
     1877normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1878minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    19251879again; the residual drops a bit but now the errors seem to be mostly peak
    19261880position. Go to the General tab for both phases and check the <b
     
    19371891normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    19381892minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1939 again; <span class=SpellE>wR</span> ~ 15% now. To finish the refinement,
     1893again; <span class=SpellE>wR</span> ~ 13.6% now. To finish the refinement,
    19401894include Instrument parameters <b style='mso-bidi-font-weight:normal'><span
    19411895style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    19531907style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19541908mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    1955 my residual was <span class=SpellE>wR</span>=7.49% and the magnetic atoms
     1909my residual was <span class=SpellE>wR</span>=7.67% and the magnetic atoms
    19561910showed most of the moment on Co2_1 (<span class=SpellE>Mz</span> = 3.2) with
    19571911the other two much smaller. </p>
     
    19621916 <v:imagedata src="Magnetic-III_files/image047.png" o:title=""/>
    19631917</v:shape><![endif]--><![if !vml]><img border=0 width=475 height=799
    1964 src="Magnetic-III_files/image077.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1918src="Magnetic-III_files/image073.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    19651919
    19661920<p class=MsoNormal>The fit to the powder pattern looks quite good</p>
     
    19711925 <v:imagedata src="Magnetic-III_files/image049.png" o:title=""/>
    19721926</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=377
    1973 src="Magnetic-III_files/image078.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1927src="Magnetic-III_files/image074.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    19741928
    19751929<p class=MsoNormal>But we should try the other solution to see if it is better.
     
    19991953 <v:imagedata src="Magnetic-III_files/image051.png" o:title=""/>
    20001954</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=247
    2001 src="Magnetic-III_files/image079.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     1955src="Magnetic-III_files/image075.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    20021956
    20031957<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    20111965 <v:imagedata src="Magnetic-III_files/image031.png" o:title=""/>
    20121966</v:shape><![endif]--><![if !vml]><img border=0 width=297 height=297
    2013 src="Magnetic-III_files/image070.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     1967src="Magnetic-III_files/image069.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    20141968
    20151969<p class=MsoNormal>We already tried the 1<sup>st</sup> one; now select the 2<sup>nd</sup>
     
    20211975 <v:imagedata src="Magnetic-III_files/image053.png" o:title=""/>
    20221976</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=165
    2023 src="Magnetic-III_files/image080.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1977src="Magnetic-III_files/image076.gif" v:shapes="Picture_x0020_27"><![endif]></span></p>
    20241978
    20251979<p class=MsoNormal>It looks very similar to what we had before; close
     
    20301984new project <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20311985"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 be
    2033 created. The General tab for this new phase will be shown</p>
     1986minor-latin;mso-bidi-theme-font:minor-latin'>Ba6Co6 mag_2.gpx</span></b> will
     1987be created. The General tab for this new phase will be shown</p>
    20341988
    20351989<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20381992 <v:imagedata src="Magnetic-III_files/image055.png" o:title=""/>
    20391993</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=249
    2040 src="Magnetic-III_files/image081.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1994src="Magnetic-III_files/image077.gif" v:shapes="Picture_x0020_28"><![endif]></span></p>
    20411995
    20421996<p class=MsoNormal>Select the Atoms tab &amp; set <span class=SpellE>Mz</span>
     
    20441998style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20451999mso-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 structure.
    2047 Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2048 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2049 minor-latin'>Calculate/Refine</span></b> first – you’ll again have to correct
    2050 he constraints by deleting the duplicate one. Then set the <b style='mso-bidi-font-weight:
    2051 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2052 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b>
    2053 refine flags for the magnetic atoms; do <b style='mso-bidi-font-weight:normal'><span
     2000Then do the refinement steps we outlined for the 1<sup>st</sup> magnetic
     2001structure. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2002"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2003minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> first.
     2004Then set the <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2005"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2006minor-latin;mso-bidi-theme-font:minor-latin'>M</span></b> refine flags for the
     2007magnetic atoms; do <b style='mso-bidi-font-weight:normal'><span
    20542008style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20552009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
     
    20702024Finally use <b style='mso-bidi-font-weight:normal'><span style='font-family:
    20712025"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    2072 minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b> background
    2073 coefficients and refine <b style='mso-bidi-font-weight:normal'><span
    2074 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2075 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>
    2076 for the chemical phase atoms and <b style='mso-bidi-font-weight:normal'><span
    2077 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2078 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XUM</span></b>
    2079 for the magnetic atoms. Do <b style='mso-bidi-font-weight:normal'><span
    2080 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2081 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2082 a few times until it converges. I got <span class=SpellE>wR</span> = 7.46%
    2083 which is only slightly better than the result for the first model. In this case
    2084 the tetrahedral Co atom carries the large magnetic moment while the octahedral
    2085 ones have nearly zero moment. This is probably the better model because it is
    2086 similar to the magnetic structures found for related materials. We can see if
    2087 the moment is fully on the tetrahedral Co; set <span class=SpellE><b
     2026minor-latin;mso-bidi-theme-font:minor-latin'>6</span></b> background coefficients
     2027and refine <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2028"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2029minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b> for the chemical
     2030phase atoms and <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2031"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2032minor-latin;mso-bidi-theme-font:minor-latin'>XUM</span></b> for the magnetic
     2033atoms. Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2034mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2035minor-latin'>Calculate/Refine</span></b> a few times until it converges. I got <span
     2036class=SpellE>wR</span> = 7.47% which is only slightly better than the result
     2037for the first model. In this case the tetrahedral Co atom carries the large
     2038magnetic moment while the octahedral ones have nearly zero moment. This is
     2039probably the better model because it is similar to the magnetic structures
     2040found for related materials. We can see if the moment is fully on the
     2041tetrahedral Co; set <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     2042style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2043mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mz</span></b></span><b
    20882044style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20892045mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2090 minor-latin'>Mz</span></b></span><b style='mso-bidi-font-weight:normal'><span
    2091 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2092 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>=0</span></b>
    2093 for the other two and set their refinement flags to just <b style='mso-bidi-font-weight:
    2094 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2095 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>XU</span></b>.
    2096 Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2097 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2098 minor-latin'>Calculate/Refine</span></b>. My final <span class=SpellE>wR</span>=7.462%
    2099 shows that probably all the magnetic moment is on the tetrahedral Co atoms. The
    2100 Atoms list </p>
     2046minor-latin'>=0</span></b> for the other two and set their refinement flags to
     2047just <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     2048mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     2049minor-latin'>XU</span></b>. Do <b style='mso-bidi-font-weight:normal'><span
     2050style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2051mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>.
     2052My final <span class=SpellE>wR</span>=7.476% shows that probably all the
     2053magnetic moment is on the tetrahedral Co atoms. The Atoms list </p>
    21012054
    21022055<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21052058 <v:imagedata src="Magnetic-III_files/image084.png" o:title=""/>
    21062059</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=110
    2107 src="Magnetic-III_files/image082.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
    2108 
    2109 <p class=MsoNormal><span class=GramE>gives</span> <span class=SpellE>Mz</span>=3.296(35);
     2060src="Magnetic-III_files/image078.gif" v:shapes="Picture_x0020_29"><![endif]></span></p>
     2061
     2062<p class=MsoNormal><span class=GramE>gives</span> <span class=SpellE>Mz</span>=3.347(43);
    21102063the <span class=SpellE>esd</span> is from <b style='mso-bidi-font-weight:normal'><span
    21112064style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    21182071 <v:imagedata src="Magnetic-III_files/image086.png" o:title=""/>
    21192072</v:shape><![endif]--><![if !vml]><img border=0 width=237 height=480
    2120 src="Magnetic-III_files/image083.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
     2073src="Magnetic-III_files/image079.gif" v:shapes="Picture_x0020_30"><![endif]><!--[if gte vml 1]><v:shape
    21212074 id="Picture_x0020_31" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:187.5pt;
    21222075 height:358.5pt;visibility:visible;mso-wrap-style:square'>
    21232076 <v:imagedata src="Magnetic-III_files/image088.png" o:title=""/>
    21242077</v:shape><![endif]--><![if !vml]><img border=0 width=250 height=478
    2125 src="Magnetic-III_files/image085.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2078src="Magnetic-III_files/image080.gif" v:shapes="Picture_x0020_31"><![endif]></span></p>
    21262079
    21272080<p class=MsoNormal>I’ve placed the doubled c-axis chemical structure so you can
    21282081see the relationship between them.</p>
    21292082
    2130 <p class=MsoNormal>If I impose a similar constraint for the 1<sup>st</sup> model,
    2131 the final <span class=SpellE>wR</span>=7.524% is slightly higher than for the 2<sup>nd</sup>
    2132 model. This concludes this tutorial; you probably want to <span class=GramE><b
    2133 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2134 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2135 minor-latin'>Save</span></b></span> both projects before closing GSAS-II.</p>
     2083<p class=MsoNormal>If I impose a similar constraint for the 1<sup>st</sup>
     2084model, the final <span class=SpellE>wR</span>=7.524% is slightly higher than
     2085for the 2<sup>nd</sup> model. This concludes this tutorial; you probably want
     2086to <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     2087style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2088mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save</span></b></span>
     2089both projects before closing GSAS-II.</p>
    21362090
    21372091</div>
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