Changeset 3688


Ignore:
Timestamp:
Oct 22, 2018 10:39:07 AM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/Magnetic-I
Files:
4 edited

Legend:

Unmodified
Added
Removed
  • Tutorials/Magnetic-I/Magnetic Structures-I.htm

    r3639 r3688  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>10</o:Revision>
    26   <o:TotalTime>655</o:TotalTime>
     25  <o:Revision>11</o:Revision>
     26  <o:TotalTime>693</o:TotalTime>
    2727  <o:Created>2018-09-18T19:55:00Z</o:Created>
    28   <o:LastSaved>2018-10-03T18:14:00Z</o:LastSaved>
    29   <o:Pages>23</o:Pages>
    30   <o:Words>3323</o:Words>
    31   <o:Characters>18945</o:Characters>
    32   <o:Lines>157</o:Lines>
     28  <o:LastSaved>2018-10-22T15:38:00Z</o:LastSaved>
     29  <o:Pages>1</o:Pages>
     30  <o:Words>3326</o:Words>
     31  <o:Characters>18963</o:Characters>
     32  <o:Lines>158</o:Lines>
    3333  <o:Paragraphs>44</o:Paragraphs>
    34   <o:CharactersWithSpaces>22224</o:CharactersWithSpaces>
     34  <o:CharactersWithSpaces>22245</o:CharactersWithSpaces>
    3535  <o:Version>16.00</o:Version>
    3636 </o:DocumentProperties>
     
    4343<!--[if gte mso 9]><xml>
    4444 <w:WordDocument>
    45   <w:View>Print</w:View>
    46   <w:Zoom>108</w:Zoom>
    4745  <w:SpellingState>Clean</w:SpellingState>
    4846  <w:GrammarState>Clean</w:GrammarState>
     
    15941592 <v:imagedata src="Magnetic%20Structures-I_files/image001.png" o:title=""/>
    15951593</v:shape><![endif]--><![if !vml]><img border=0 width=426 height=289
    1596 src="Magnetic%20Structures-I_files/image002.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
     1594src="Magnetic%20Structures-I_files/image003.gif" v:shapes="Picture_x0020_1"><![endif]></span></h2>
    15971595
    15981596<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     
    16041602 <v:imagedata src="Magnetic%20Structures-I_files/image004.png" o:title=""/>
    16051603</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    1606 src="Magnetic%20Structures-I_files/image006.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1604src="Magnetic%20Structures-I_files/image005.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
    16071605
    16081606<h3>Step 2: Select Limits </h3>
     
    16451643 <v:imagedata src="Magnetic%20Structures-I_files/image008.png" o:title=""/>
    16461644</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=490
    1647 src="Magnetic%20Structures-I_files/image010.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1645src="Magnetic%20Structures-I_files/image007.gif" v:shapes="Picture_x0020_3"><![endif]></span></p>
    16481646
    16491647<h3>Step 3: Read in the chemical structure for LaMnO<sub>3</sub></h3>
     
    16641662minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    16651663mso-hansi-theme-font:minor-latin'>Help/Download tutorial</span></b><span
    1666 style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'>
    1667 menu entry to open this page and downloaded the exercise files (recommended),
    1668 then the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1664style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin'> menu
     1665entry to open this page and downloaded the exercise files (recommended), then
     1666the </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
    16691667"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
    16701668Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Magnetic-I/data/...</span></b><span
     
    17141712 <v:imagedata src="Magnetic%20Structures-I_files/image012.png" o:title=""/>
    17151713</v:shape><![endif]--><![if !vml]><img border=0 width=378 height=303
    1716 src="Magnetic%20Structures-I_files/image014.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1714src="Magnetic%20Structures-I_files/image009.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    17171715
    17181716<p class=MsoListParagraphCxSpLast style='margin-left:.25in;mso-add-space:auto'>Select
     
    17281726 <v:imagedata src="Magnetic%20Structures-I_files/image015.png" o:title=""/>
    17291727</v:shape><![endif]--><![if !vml]><img border=0 width=458 height=292
    1730 src="Magnetic%20Structures-I_files/image016.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1728src="Magnetic%20Structures-I_files/image013.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    17311729
    17321730<h3>Step 4. Check powder pattern indexing</h3>
    17331731
    17341732<p class=MsoNormal>Here the objective is to determine how the reflection
    1735 positions generated from the chemical (“nuclear”) crystal structure lattice match
    1736 up with the peaks observed for this antiferromagnet. </p>
     1733positions generated from the chemical (“nuclear”) crystal structure lattice
     1734match up with the peaks observed for this antiferromagnet. </p>
    17371735
    17381736<p class=MsoListParagraphCxSpFirst style='margin-left:.25in;mso-add-space:auto;
     
    17491747 <v:imagedata src="Magnetic%20Structures-I_files/image011.png" o:title=""/>
    17501748</v:shape><![endif]--><![if !vml]><img border=0 width=465 height=167
    1751 src="Magnetic%20Structures-I_files/image017.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1749src="Magnetic%20Structures-I_files/image019.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
    17521750
    17531751<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    17831781 <v:imagedata src="Magnetic%20Structures-I_files/image018.png" o:title=""/>
    17841782</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=163
    1785 src="Magnetic%20Structures-I_files/image020.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
     1783src="Magnetic%20Structures-I_files/image021.gif" v:shapes="Picture_x0020_7"><![endif]></span><br>
    17861784showing the lattice constants for LaMnO<sub>3</sub> you had obtained from the <span
    17871785class=SpellE>cif</span> file and the powder pattern will change showing the
     
    17981796 <v:imagedata src="Magnetic%20Structures-I_files/image028.png" o:title=""/>
    17991797</v:shape><![endif]--><![if !vml]><img border=0 width=456 height=373
    1800 src="Magnetic%20Structures-I_files/image037.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1798src="Magnetic%20Structures-I_files/image022.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    18011799
    18021800<p class=MsoNormal>Notice that every peak is indexed by this cell, therefore
     
    18261824
    18271825<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1828  id="_x0000_i1055" type="#_x0000_t75" style='width:182.25pt;height:299.25pt;
     1826 id="_x0000_i1055" type="#_x0000_t75" style='width:207.75pt;height:225.75pt;
    18291827 visibility:visible;mso-wrap-style:square'>
    1830  <v:imagedata src="Magnetic%20Structures-I_files/image041.png" o:title=""/>
    1831 </v:shape><![endif]--><![if !vml]><img border=0 width=243 height=399
    1832 src="Magnetic%20Structures-I_files/image043.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
     1828 <v:imagedata src="Magnetic%20Structures-I_files/image023.png" o:title=""/>
     1829</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=301
     1830src="Magnetic%20Structures-I_files/image024.gif" v:shapes="_x0000_i1055"><![endif]></span></p>
    18331831
    18341832<p class=MsoNormal>These are the controls for running the Bilbao routine. The
     
    18541852 <v:imagedata src="Magnetic%20Structures-I_files/image032.png" o:title=""/>
    18551853</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=165
    1856 src="Magnetic%20Structures-I_files/image047.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1854src="Magnetic%20Structures-I_files/image025.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18571855
    18581856<p class=MsoNormal>Press <b style='mso-bidi-font-weight:normal'><span
     
    18801878
    18811879<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1882  id="_x0000_i1053" type="#_x0000_t75" style='width:5in;height:212.25pt;
    1883  visibility:visible;mso-wrap-style:square'>
     1880 id="Picture_x0020_11" o:spid="_x0000_i1053" type="#_x0000_t75" style='width:5in;
     1881 height:212.25pt;visibility:visible;mso-wrap-style:square'>
    18841882 <v:imagedata src="Magnetic%20Structures-I_files/image051.png" o:title=""/>
    18851883</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=283
    1886 src="Magnetic%20Structures-I_files/image055.gif" v:shapes="_x0000_i1053"><![endif]></span></p>
     1884src="Magnetic%20Structures-I_files/image026.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    18871885
    18881886<p class=MsoNormal>The table shows all the magnetic space groups that are
    18891887possible starting with P n m <span class=GramE>a and</span> zero propagation
    1890 vector; this is noted in the table heading. Notice that it goes all the way to
    1891 a triclinic P1 magnetic space group; you probably will never need to go that
    1892 far to find a suitable magnetic space group. The ones marked ‘Keep’ have a
    1893 possibly magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
     1888vector; this is noted in the table heading. Notice that it goes all the way to a
     1889triclinic P1 magnetic space group; you probably will never need to go that far
     1890to find a suitable magnetic space group. The ones marked ‘Keep’ have a possibly
     1891magnetic <span class=SpellE>Mn</span> atom based on the magnetic site
    18941892symmetries of the transformed atom positions (there may be more than one). The <span
    18951893class=SpellE>Uniq</span> column indicates how many unique <span class=SpellE>Mn</span>
     
    19211919 <v:imagedata src="Magnetic%20Structures-I_files/image049.png" o:title=""/>
    19221920</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=490
    1923 src="Magnetic%20Structures-I_files/image059.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
     1921src="Magnetic%20Structures-I_files/image027.gif" v:shapes="Picture_x0020_47"><![endif]></span></p>
    19241922
    19251923<p class=MsoNormal>I’ve zoomed in on the low angle region for clarity. If you <span
     
    19581956 <v:imagedata src="Magnetic%20Structures-I_files/image053.png" o:title=""/>
    19591957</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=290
    1960 src="Magnetic%20Structures-I_files/image063.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
     1958src="Magnetic%20Structures-I_files/image029.gif" v:shapes="Picture_x0020_48"><![endif]></span></p>
    19611959
    19621960<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
    19631961style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    19641962mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Select
    1965 magnetic phase</span></b>; that will make a small popup dialog</p>
     1963magnetic/subgroup phase</span></b>; that will make a small popup dialog</p>
    19661964
    19671965<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19701968 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    19711969</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    1972 src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
     1970src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_49"><![endif]></span></p>
    19731971
    19741972<p class=MsoNormal>This shows all magnetic phases that were marked Keep in the
     
    19851983 <v:imagedata src="Magnetic%20Structures-I_files/image061.png" o:title=""/>
    19861984</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    1987 src="Magnetic%20Structures-I_files/image069.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
     1985src="Magnetic%20Structures-I_files/image031.gif" v:shapes="Picture_x0020_50"><![endif]></span></p>
    19881986
    19891987<p class=MsoNormal>This shows the magnetic atoms in this structure and allows
     
    20122010 <v:imagedata src="Magnetic%20Structures-I_files/image042.png" o:title=""/>
    20132011</v:shape><![endif]--><![if !vml]><img border=0 width=476 height=310
    2014 src="Magnetic%20Structures-I_files/image071.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    2015 
    2016 <p class=MsoNormal>The phase is named with “mag_2” appended to the end, the
    2017 phase type is magnetic and there are magnetic spin operator selections part way
    2018 down the page. These are properly set for the chosen magnetic space group <span
     2012src="Magnetic%20Structures-I_files/image033.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     2013
     2014<p class=MsoNormal>The phase is named with “mag_2” appended to the end, the phase
     2015type is magnetic and there are magnetic spin operator selections part way down
     2016the page. These are properly set for the chosen magnetic space group <span
    20192017class=SpellE>Pn’ma</span>’ as “red”<span class=GramE>, ”</span>black”, ”red”.
    20202018You also can see the <span class=SpellE>Lande</span>’ g factor can be changed
     
    20522050
    20532051<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2054  id="Picture_x0020_51" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:361.5pt;
    2055  height:166.5pt;visibility:visible;mso-wrap-style:square'>
    2056  <v:imagedata src="Magnetic%20Structures-I_files/image067.png" o:title=""/>
    2057 </v:shape><![endif]--><![if !vml]><img border=0 width=482 height=222
    2058 src="Magnetic%20Structures-I_files/image073.gif" v:shapes="Picture_x0020_51"><![endif]></span></p>
     2052 id="_x0000_i1047" type="#_x0000_t75" style='width:359.25pt;height:180.75pt;
     2053 visibility:visible;mso-wrap-style:square'>
     2054 <v:imagedata src="Magnetic%20Structures-I_files/image034.png" o:title=""/>
     2055</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=241
     2056src="Magnetic%20Structures-I_files/image035.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
    20592057
    20602058<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    20712069 <v:imagedata src="Magnetic%20Structures-I_files/image046.png" o:title=""/>
    20722070</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2073 src="Magnetic%20Structures-I_files/image077.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2071src="Magnetic%20Structures-I_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    20742072
    20752073<p class=MsoNormal>This can be simplified by putting <span class=GramE>My</span>
     
    20812079 <v:imagedata src="Magnetic%20Structures-I_files/image048.png" o:title=""/>
    20822080</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=234
    2083 src="Magnetic%20Structures-I_files/image079.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2081src="Magnetic%20Structures-I_files/image038.gif" v:shapes="Picture_x0020_20"><![endif]></span></p>
    20842082
    20852083<p class=MsoNormal>Select the entry and press OK; the constraint window will
     
    20872085
    20882086<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2089  id="Picture_x0020_52" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:5in;
    2090  height:165.75pt;visibility:visible;mso-wrap-style:square'>
    2091  <v:imagedata src="Magnetic%20Structures-I_files/image075.png" o:title=""/>
    2092 </v:shape><![endif]--><![if !vml]><img border=0 width=480 height=221
    2093 src="Magnetic%20Structures-I_files/image081.gif" v:shapes="Picture_x0020_52"><![endif]></span></p>
     2087 id="_x0000_i1044" type="#_x0000_t75" style='width:5in;height:180.75pt;
     2088 visibility:visible;mso-wrap-style:square'>
     2089 <v:imagedata src="Magnetic%20Structures-I_files/image039.png" o:title=""/>
     2090</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=241
     2091src="Magnetic%20Structures-I_files/image040.gif" v:shapes="_x0000_i1044"><![endif]></span></p>
    20942092
    20952093<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
     
    21062104 <v:imagedata src="Magnetic%20Structures-I_files/image052.png" o:title=""/>
    21072105</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=107
    2108 src="Magnetic%20Structures-I_files/image083.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2106src="Magnetic%20Structures-I_files/image044.gif" v:shapes="Picture_x0020_22"><![endif]></span></p>
    21092107
    21102108<p class=MsoNormal>The least squares will not begin a refinement of <span
     
    21242122 <v:imagedata src="Magnetic%20Structures-I_files/image054.png" o:title=""/>
    21252123</v:shape><![endif]--><![if !vml]><img border=0 width=481 height=392
    2126 src="Magnetic%20Structures-I_files/image085.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2124src="Magnetic%20Structures-I_files/image045.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    21272125
    21282126<p class=MsoNormal>There does not appear to be any calculated magnetic
    2129 intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern shows
    2130 that some intensity was obtained, but clearly not enough.</p>
     2127intensity, but a zoom onto the low angle (10-30°2&#920;) part of the pattern
     2128shows that some intensity was obtained, but clearly not enough.</p>
    21312129
    21322130<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    21352133 <v:imagedata src="Magnetic%20Structures-I_files/image056.png" o:title=""/>
    21362134</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=391
    2137 src="Magnetic%20Structures-I_files/image087.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2135src="Magnetic%20Structures-I_files/image050.gif" v:shapes="Picture_x0020_24"><![endif]></span></p>
    21382136
    21392137<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
     
    21522150 <v:imagedata src="Magnetic%20Structures-I_files/image058.png" o:title=""/>
    21532151</v:shape><![endif]--><![if !vml]><img border=0 width=482 height=393
    2154 src="Magnetic%20Structures-I_files/image101.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2152src="Magnetic%20Structures-I_files/image062.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    21552153
    21562154<p class=MsoNormal>This appears to be a reasonable solution; a more complete
     
    21812179 <v:imagedata src="Magnetic%20Structures-I_files/image060.png" o:title=""/>
    21822180</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=273
    2183 src="Magnetic%20Structures-I_files/image102.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2181src="Magnetic%20Structures-I_files/image088.gif" v:shapes="Picture_x0020_26"><![endif]></span></p>
    21842182
    21852183<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    21932191 <v:imagedata src="Magnetic%20Structures-I_files/image057.png" o:title=""/>
    21942192</v:shape><![endif]--><![if !vml]><img border=0 width=277 height=297
    2195 src="Magnetic%20Structures-I_files/image065.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
     2193src="Magnetic%20Structures-I_files/image030.gif" v:shapes="Picture_x0020_54"><![endif]></span></p>
    21962194
    21972195<p class=MsoNormal>This time select the second choice “<b style='mso-bidi-font-weight:
     
    22092207 <v:imagedata src="Magnetic%20Structures-I_files/image115.png" o:title=""/>
    22102208</v:shape><![endif]--><![if !vml]><img border=0 width=350 height=123
    2211 src="Magnetic%20Structures-I_files/image103.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
     2209src="Magnetic%20Structures-I_files/image089.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    22122210
    22132211<p class=MsoNormal>Press <span class=GramE><b style='mso-bidi-font-weight:normal'><span
     
    22292227 <v:imagedata src="Magnetic%20Structures-I_files/image064.png" o:title=""/>
    22302228</v:shape><![endif]--><![if !vml]><img border=0 width=484 height=311
    2231 src="Magnetic%20Structures-I_files/image104.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2229src="Magnetic%20Structures-I_files/image090.gif" v:shapes="Picture_x0020_30"><![endif]></span></p>
    22322230
    22332231<p class=MsoNormal>This time all the spin operators are “black”. Select the
     
    22392237 <v:imagedata src="Magnetic%20Structures-I_files/image066.png" o:title=""/>
    22402238</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=118
    2241 src="Magnetic%20Structures-I_files/image105.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2239src="Magnetic%20Structures-I_files/image091.gif" v:shapes="Picture_x0020_33"><![endif]></span></p>
    22422240
    22432241<p class=MsoNormal>Again, one can make the same argument that since the 010
     
    22672265 <v:imagedata src="Magnetic%20Structures-I_files/image068.png" o:title=""/>
    22682266</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=390
    2269 src="Magnetic%20Structures-I_files/image106.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2267src="Magnetic%20Structures-I_files/image092.gif" v:shapes="Picture_x0020_34"><![endif]></span></p>
    22702268
    22712269<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
     
    22902288 <v:imagedata src="Magnetic%20Structures-I_files/image070.png" o:title=""/>
    22912289</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=164
    2292 src="Magnetic%20Structures-I_files/image107.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2290src="Magnetic%20Structures-I_files/image093.gif" v:shapes="Picture_x0020_37"><![endif]></span></p>
    22932291
    22942292<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22972295 <v:imagedata src="Magnetic%20Structures-I_files/image072.png" o:title=""/>
    22982296</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=152
    2299 src="Magnetic%20Structures-I_files/image108.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2297src="Magnetic%20Structures-I_files/image094.gif" v:shapes="Picture_x0020_38"><![endif]></span></p>
    23002298
    23012299<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
     
    23112309for LaMnO<sub>3</sub></h3>
    23122310
    2313 <p class=MsoNormal>Reload the <b style='mso-bidi-font-weight:normal'><span
     2311<p class=MsoNormal>Reopen the <b style='mso-bidi-font-weight:normal'><span
    23142312style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23152313mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>La <span
     
    23232321 <v:imagedata src="Magnetic%20Structures-I_files/image074.png" o:title=""/>
    23242322</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=377
    2325 src="Magnetic%20Structures-I_files/image109.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2323src="Magnetic%20Structures-I_files/image095.gif" v:shapes="Picture_x0020_39"><![endif]></span></p>
    23262324
    23272325<p class=MsoNormal>Looking at the plot, it would seem that the lattice
     
    23462344 <v:imagedata src="Magnetic%20Structures-I_files/image076.png" o:title=""/>
    23472345</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=301
    2348 src="Magnetic%20Structures-I_files/image110.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2346src="Magnetic%20Structures-I_files/image096.gif" v:shapes="Picture_x0020_40"><![endif]></span></p>
    23492347
    23502348<p class=MsoNormal>Since the scan covers a very wide range in 2<span
     
    23692367Parameters</span></b> from the PWDR entry and check the <b style='mso-bidi-font-weight:
    23702368normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2371 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L
    2372 Refine</span></b> box. Now do <b style='mso-bidi-font-weight:normal'><span
    2373 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2374 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b>
    2375 until convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t
    2376 change). This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was
    2377 ~6.6% with a nice clean plot</p>
     2369minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>U,
     2370V, W &amp;</span></b> <b style='mso-bidi-font-weight:normal'><span
     2371style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2372mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>SH/L Refine</span></b>
     2373boxes. Now do <b style='mso-bidi-font-weight:normal'><span style='font-family:
     2374"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     2375minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> until
     2376convergence is achieved (i.e. <span class=SpellE>Rwp</span> doesn’t change).
     2377This will be 2-3 times. When done my <span class=SpellE>Rwp</span> was ~6.6%
     2378with a nice clean plot</p>
    23782379
    23792380<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    23822383 <v:imagedata src="Magnetic%20Structures-I_files/image078.png" o:title=""/>
    23832384</v:shape><![endif]--><![if !vml]><img border=0 width=478 height=376
    2384 src="Magnetic%20Structures-I_files/image111.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2385src="Magnetic%20Structures-I_files/image097.gif" v:shapes="Picture_x0020_41"><![endif]></span></p>
    23852386
    23862387<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
     
    24332434 <v:imagedata src="Magnetic%20Structures-I_files/image080.png" o:title=""/>
    24342435</v:shape><![endif]--><![if !vml]><img border=0 width=477 height=375
    2435 src="Magnetic%20Structures-I_files/image112.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2436src="Magnetic%20Structures-I_files/image098.gif" v:shapes="Picture_x0020_42"><![endif]></span></p>
    24362437
    24372438<p class=MsoNormal>This curve shows a couple of peaks which are from some
     
    24672468 <v:imagedata src="Magnetic%20Structures-I_files/image082.png" o:title=""/>
    24682469</v:shape><![endif]--><![if !vml]><img border=0 width=483 height=113
    2469 src="Magnetic%20Structures-I_files/image113.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
     2470src="Magnetic%20Structures-I_files/image099.gif" v:shapes="Picture_x0020_43"><![endif]></span></p>
    24702471
    24712472<p class=MsoNormal>The plot will show one atom with magnetic moment. Select the
     
    24832484 <v:imagedata src="Magnetic%20Structures-I_files/image084.png" o:title=""/>
    24842485</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=186
    2485 src="Magnetic%20Structures-I_files/image114.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2486src="Magnetic%20Structures-I_files/image100.gif" v:shapes="Picture_x0020_44"><![endif]></span></p>
    24862487
    24872488<p class=MsoNormal>The plot will show the unit cell contents of <span
     
    24962497 <v:imagedata src="Magnetic%20Structures-I_files/image086.png" o:title=""/>
    24972498</v:shape><![endif]--><![if !vml]><img border=0 width=480 height=491
    2498 src="Magnetic%20Structures-I_files/image116.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2499src="Magnetic%20Structures-I_files/image117.gif" v:shapes="Picture_x0020_45"><![endif]></span></p>
    24992500
    25002501<p class=MsoNormal>This completes this tutorial; you can save the project if
  • Tutorials/Magnetic-I/Magnetic Structures-I_files/filelist.xml

    r3639 r3688  
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  • Tutorials/Magnetic-I/Magnetic Structures-I_files/props083.xml

    r3639 r3688  
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