Ignore:
Timestamp:
Sep 15, 2018 7:55:29 PM (3 years ago)
Author:
vondreele
Message:

update tutorial

Location:
Tutorials/SimpleMagnetic
Files:
2 added
57 edited

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  • Tutorials/SimpleMagnetic/SimpleMagnetic.htm

    r3559 r3604  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>vondreele</o:LastAuthor>
    25   <o:Revision>18</o:Revision>
    26   <o:TotalTime>6202</o:TotalTime>
     25  <o:Revision>20</o:Revision>
     26  <o:TotalTime>6224</o:TotalTime>
    2727  <o:Created>2017-08-09T17:16:00Z</o:Created>
    28   <o:LastSaved>2018-07-18T19:51:00Z</o:LastSaved>
     28  <o:LastSaved>2018-09-16T00:43:00Z</o:LastSaved>
    2929  <o:Pages>1</o:Pages>
    3030  <o:Words>5837</o:Words>
     
    4444<!--[if gte mso 9]><xml>
    4545 <w:WordDocument>
    46   <w:Zoom>132</w:Zoom>
     46  <w:Zoom>156</w:Zoom>
    4747  <w:SpellingState>Clean</w:SpellingState>
    4848  <w:GrammarState>Clean</w:GrammarState>
     
    17201720src="SimpleMagnetic_files/image001.png" v:shapes="Picture_x0020_1"><![endif]></span></p>
    17211721
     1722<<<<<<< .mine
     1723<p class=MsoNormal>To have this result, one assumes that the neutron beam is
     1724not polarized, the sample has no texture and there is only elastic scattering.
     1725The first term is the ordinary nuclear structure factor found for all
     1726crystalline materials and the second is the magnetic scattering. Note that the
     1727result is a sum of squares implying that the nuclear and magnetic scattering
     1728intensities are summed to give the total that is measured in a magnetic powder
     1729diffraction experiment. This allows us to model the structure as two separate
     1730crystalline phases; one consists of the chemical arrangement of all the atoms
     1731in the crystal structure described with a conventional unit cell and space
     1732group, and the other contains only the magnetic atoms in a perhaps different
     1733unit cell with a magnetic space group to describe the atom and magnetic moment
     1734||||||| .r3550
     1735<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
     1736polarized, the sample has no texture and there is only elastic scattering. The
     1737first term is the ordinary nuclear structure factor found for all crystalline
     1738materials and the second is the magnetic scattering. Note that the result is a
     1739sum of squares implying that the nuclear and magnetic scattering intensities
     1740are summed to give the total that is measured in a magnetic powder diffraction
     1741experiment. This allows us to model the structure as two separate crystalline
     1742phases; one consists of the chemical arrangement of all the atoms in the
     1743crystal structure described with a conventional unit cell and space group, and
     1744the other contains only the magnetic atoms in a perhaps different unit cell
     1745with a magnetic space group to describe the atom and magnetic moment
     1746=======
    17221747<p class=MsoNormal>To have this result, one assumes that the neutron beam is not
    17231748polarized, the sample has no texture and there is only elastic scattering. The
     
    17321757the other contains only the magnetic atoms in a perhaps different unit cell
    17331758with a magnetic space group to describe the atom and magnetic moment
     1759>>>>>>> .r3603
    17341760arrangement (the magnetic structure).
    17351761Needless to say the magnetic ions only have one set of positions,
     
    18951921doesn’t want to use the two very broad peaks at the upper end of the pattern as
    18961922they don’t contain much information for the magnetic structure. One also should
    1897 be careful in selecting he lower limit especially for magnetic structure
     1923be careful in selecting the lower limit especially for magnetic structure
    18981924studies as a small peak may be hidden at low angles that can decisively
    18991925determine a magnetic structure (there are none in this example, but
     
    20942120<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
    20952121auto'>This is the reflection set for the <span class=SpellE>Bravais</span>
     2122<<<<<<< .mine
     2123lattice <span class=SpellE>Pmmm</span> which includes reflections that may be
     2124space group extinct and/or magnetically extinct. NB: a reflection that is space
     2125group extinct could still be allowed for magnetic scattering.</p>
     2126||||||| .r3550
     2127lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
     2128that may be space group extinct and/or magnetically extinct. BN: a reflection
     2129that is space group extinct could still be allowed for magnetic scattering.</p>
     2130=======
    20962131lattice <span class=SpellE>Pmmm</span> which includes <span class=SpellE>relections</span>
    20972132that may be space group extinct and/or magnetically extinct. N.B., a reflection
    20982133that is extinct due to the chemical structure space group could still be allowed for magnetic scattering.</p>
     2134>>>>>>> .r3603
    20992135
    21002136<p class=MsoListParagraphCxSpMiddle style='margin-left:.25in;mso-add-space:
     
    21402176magnetically extinct. There are others that show for <span class=SpellE>Pmmm</span>
    21412177but vanish for <span class=SpellE>Pnma</span> and have no visible intensity. We
    2142 don’t know yet if they are magnetically allowed, but are zero because of the
     2178don’t know yet if they are magnetically allowed or are zero because of the
    21432179magnetic moment direction.</p>
    21442180
     
    22542290
    22552291<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2256  id="Picture_x0020_76" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
    2257  height:327pt;visibility:visible;mso-wrap-style:square'>
    2258  <v:imagedata src="SimpleMagnetic_files/image029.png" o:title=""/>
    2259 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
    2260 src="SimpleMagnetic_files/image029.png" v:shapes="Picture_x0020_76"><![endif]></span></p>
     2292 id="Picture_x0020_79" o:spid="_x0000_i1083" type="#_x0000_t75" style='width:274.5pt;
     2293 height:315pt;visibility:visible;mso-wrap-style:square'>
     2294 <v:imagedata src="SimpleMagnetic_files/image092.png" o:title=""/>
     2295</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
     2296src="SimpleMagnetic_files/image092.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
    22612297
    22622298<p class=MsoNormal>The order of operations for the transformation is given at
    2263 the top of the window; the U vector permits applying an origin shift to the atom
    2264 coordinates before the transformation and the V vector is for an origin shift
    2265 after the transformation. The lattice parameters are transformed by changing
    2266 the metric tensor via</p>
     2299the top of the window; the U vector permits applying an origin shift to the
     2300atom coordinates before the transformation and the V vector is for an origin
     2301shift after the transformation. The lattice parameters are transformed by
     2302changing the metric tensor via</p>
    22672303
    22682304<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    22912327
    22922328<p class=MsoNormal>The dialog box gives an extensive list of commonly used
    2293 transformations for e.g. swapping axes. In this case we are not transforming the
    2294 unit cell so the matrix is just the unit matrix (ones on diagonal) and we are
    2295 not shifting the origin so U &amp; V are zeros. We do want the new phase to be
    2296 magnetic so press the <b style='mso-bidi-font-weight:normal'><span
     2329transformations for e.g. swapping axes. In this case we are not transforming
     2330the unit cell so the matrix is just the unit matrix (ones on diagonal) and we
     2331are not shifting the origin so U &amp; V are zeros. We do want the new phase to
     2332be magnetic so press the <b style='mso-bidi-font-weight:normal'><span
    22972333style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    22982334mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Make new
     
    23002336
    23012337<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2302  id="Picture_x0020_77" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
    2303  height:324.75pt;visibility:visible;mso-wrap-style:square'>
    2304  <v:imagedata src="SimpleMagnetic_files/image031.png" o:title=""/>
    2305 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=433
    2306 src="SimpleMagnetic_files/image031.png" v:shapes="Picture_x0020_77"><![endif]></span></p>
     2338 id="Picture_x0020_80" o:spid="_x0000_i1082" type="#_x0000_t75" style='width:274.5pt;
     2339 height:336pt;visibility:visible;mso-wrap-style:square'>
     2340 <v:imagedata src="SimpleMagnetic_files/image093.png" o:title=""/>
     2341</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
     2342src="SimpleMagnetic_files/image093.png" v:shapes="Picture_x0020_80"><![endif]></span></p>
    23072343
    23082344<p class=MsoNormal>This allows one to select possible magnetic lattice
    23092345centering operations as given by the BNS nomenclature. This can be needed if
    2310 one had discovered a requirement of doubling a cell axis in the previous step
    2311 (e.g. a nonzero propagation vector). This is not required in this case and we
    2312 are using the space group (<span class=SpellE>Pnma</span>) for the magnetic
    2313 cell. Leave the box at the bottom about constraints checked as we want them to
    2314 tie the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
     2346one had discovered a requirement of doubling a cell axis in the previous step (e.g.
     2347a nonzero propagation vector). This is not required in this case and we are
     2348using the space group (<span class=SpellE>Pnma</span>) for the magnetic cell.
     2349Leave the box at the bottom about constraints checked as we want them to tie
     2350the two phases together.<span style='mso-spacerun:yes'>  </span>Press <b
    23152351style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    23162352mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    23362372 <v:imagedata src="SimpleMagnetic_files/image035.png" o:title=""/>
    23372373</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=360
    2338 src="SimpleMagnetic_files/image092.png" v:shapes="_x0000_i1080"><![endif]></span></p>
     2374src="SimpleMagnetic_files/image095.png" v:shapes="_x0000_i1080"><![endif]></span></p>
    23392375
    23402376<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
     
    23522388 <v:imagedata src="SimpleMagnetic_files/image037.png" o:title=""/>
    23532389</v:shape><![endif]--><![if !vml]><img border=0 width=517 height=353
    2354 src="SimpleMagnetic_files/image093.png" v:shapes="_x0000_i1079"><![endif]></span></p>
     2390src="SimpleMagnetic_files/image097.png" v:shapes="_x0000_i1079"><![endif]></span></p>
    23552391
    23562392<p class=MsoNormal>This shows all the possible required constraints between the
     
    23672403
    23682404<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2369  id="Picture_x0020_32" o:spid="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;
    2370  height:139.5pt;visibility:visible;mso-wrap-style:square'>
     2405 id="_x0000_i1078" type="#_x0000_t75" style='width:386.25pt;height:139.5pt;
     2406 visibility:visible;mso-wrap-style:square'>
    23712407 <v:imagedata src="SimpleMagnetic_files/image039.png" o:title=""/>
    23722408</v:shape><![endif]--><![if !vml]><img border=0 width=515 height=186
    2373 src="SimpleMagnetic_files/image095.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    2374 
    2375 <p class=MsoNormal>This gives the constraints between the two phases for scale factors
    2376 (e.g. phase fractions) and the size &amp; mustrain sample broadening terms. NB:
    2377 this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
     2409src="SimpleMagnetic_files/image098.png" v:shapes="_x0000_i1078"><![endif]></span></p>
     2410
     2411<p class=MsoNormal>This gives the constraints between the two phases for scale
     2412factors (e.g. phase fractions) and the size &amp; mustrain sample broadening
     2413terms. NB: this assumes isotropic modelling of both because the original LaMnO<sub>3</sub>
    23782414was modeled that way. If you want to use one of the more complex sample
    23792415broadening models, you will have to revisit this tab and put in the appropriate
     
    24032439 <v:imagedata src="SimpleMagnetic_files/image041.png" o:title=""/>
    24042440</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=149
    2405 src="SimpleMagnetic_files/image097.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2441src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    24062442
    24072443<p class=MsoNormal>The boxes that carry the magnetic moment components (<span
     
    24382474 <v:imagedata src="SimpleMagnetic_files/image043.png" o:title=""/>
    24392475</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=308
    2440 src="SimpleMagnetic_files/image098.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2476src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    24412477
    24422478<p class=MsoNormal>It now shows the magnetic space group as <span class=SpellE>Pn’ma</span>’.
     
    24502486 <v:imagedata src="SimpleMagnetic_files/image045.png" o:title=""/>
    24512487</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=162
    2452 src="SimpleMagnetic_files/image099.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
     2488src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    24532489
    24542490<p class=MsoNormal><span class=GramE>with</span> 0.0 in each of the magnetic
     
    24942530 <v:imagedata src="SimpleMagnetic_files/image047.png" o:title=""/>
    24952531</v:shape><![endif]--><![if !vml]><img border=0 width=421 height=307
    2496 src="SimpleMagnetic_files/image100.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
     2532src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_26"><![endif]></span></p>
    24972533
    24982534<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    25092545 <v:imagedata src="SimpleMagnetic_files/image049.png" o:title=""/>
    25102546</v:shape><![endif]--><![if !vml]><img border=0 width=444 height=225
    2511 src="SimpleMagnetic_files/image101.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2547src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
    25122548
    25132549<p class=MsoNormal>Scroll down to the bottom and select <b style='mso-bidi-font-weight:
     
    25252561 <v:imagedata src="SimpleMagnetic_files/image051.png" o:title=""/>
    25262562</v:shape><![endif]--><![if !vml]><img border=0 width=416 height=303
    2527 src="SimpleMagnetic_files/image102.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
     2563src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
    25282564
    25292565<p class=MsoNormal>Now return to phases and select <b style='mso-bidi-font-weight:
     
    25402576 <v:imagedata src="SimpleMagnetic_files/image053.png" o:title=""/>
    25412577</v:shape><![endif]--><![if !vml]><img border=0 width=489 height=101
    2542 src="SimpleMagnetic_files/image103.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
     2578src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_37"><![endif]></span></p>
    25432579
    25442580<p class=MsoNormal>The least squares will not begin a refinement of <span
     
    25612597 <v:imagedata src="SimpleMagnetic_files/image055.png" o:title=""/>
    25622598</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
    2563 src="SimpleMagnetic_files/image105.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     2599src="SimpleMagnetic_files/image108.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    25642600
    25652601<p class=MsoNormal>There does not appear to be any calculated magnetic
     
    25722608 <v:imagedata src="SimpleMagnetic_files/image057.png" o:title=""/>
    25732609</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=567
    2574 src="SimpleMagnetic_files/image107.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     2610src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    25752611
    25762612<p class=MsoNormal>The magnetic moment is clearly too small; to let the least
     
    25852621
    25862622<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2587  id="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;height:426pt;
    2588  visibility:visible;mso-wrap-style:square'>
     2623 id="Picture_x0020_32" o:spid="_x0000_i1068" type="#_x0000_t75" style='width:463.5pt;
     2624 height:426pt;visibility:visible;mso-wrap-style:square'>
    25892625 <v:imagedata src="SimpleMagnetic_files/image059.png" o:title=""/>
    25902626</v:shape><![endif]--><![if !vml]><img border=0 width=618 height=568
    2591 src="SimpleMagnetic_files/image108.png" v:shapes="_x0000_i1068"><![endif]></span></p>
     2627src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    25922628
    25932629<p class=MsoNormal>This appears to be a reasonable solution; a more complete
     
    26182654 <v:imagedata src="SimpleMagnetic_files/image061.png" o:title=""/>
    26192655</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=351
    2620 src="SimpleMagnetic_files/image109.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
     2656src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
    26212657
    26222658<p class=MsoNormal>Now set the spin operators to all “<b style='mso-bidi-font-weight:
     
    26332669 <v:imagedata src="SimpleMagnetic_files/image063.png" o:title=""/>
    26342670</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=124
    2635 src="SimpleMagnetic_files/image113.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     2671src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    26362672
    26372673<p class=MsoNormal>Again, one can make the same argument that since the 010
     
    26632699 <v:imagedata src="SimpleMagnetic_files/image065.png" o:title=""/>
    26642700</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=568
    2665 src="SimpleMagnetic_files/image115.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     2701src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    26662702
    26672703<p class=MsoNormal>There is intensity in the lowest angle reflection (the 010)
     
    26862722 <v:imagedata src="SimpleMagnetic_files/image104.png" o:title=""/>
    26872723</v:shape><![endif]--><![if !vml]><img border=0 width=612 height=251
    2688 src="SimpleMagnetic_files/image116.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     2724src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    26892725
    26902726<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    26932729 <v:imagedata src="SimpleMagnetic_files/image106.png" o:title=""/>
    26942730</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=235
    2695 src="SimpleMagnetic_files/image117.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     2731src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    26962732
    26972733<p class=MsoNormal>You can see in particular at the pair of peaks at 33.3 and
     
    27192755 <v:imagedata src="SimpleMagnetic_files/image110.png" o:title=""/>
    27202756</v:shape><![endif]--><![if !vml]><img border=0 width=606 height=528
    2721 src="SimpleMagnetic_files/image118.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
     2757src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_38"><![endif]></span></p>
    27222758
    27232759<p class=MsoNormal>Looking at the plot, it would seem that the lattice
     
    27422778 <v:imagedata src="SimpleMagnetic_files/image114.png" o:title=""/>
    27432779</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=317
    2744 src="SimpleMagnetic_files/image122.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
     2780src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_39"><![endif]></span></p>
    27452781
    27462782<p class=MsoNormal>Since the scan covers a very wide range in 2<span
     
    27782814 <v:imagedata src="SimpleMagnetic_files/image072.png" o:title=""/>
    27792815</v:shape><![endif]--><![if !vml]><img border=0 width=620 height=539
    2780 src="SimpleMagnetic_files/image123.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
     2816src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_40"><![endif]></span></p>
    27812817
    27822818<p class=MsoNormal>Now we can add refinement of the atom positions and thermal
     
    28312867 <v:imagedata src="SimpleMagnetic_files/image121.png" o:title=""/>
    28322868</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=527
    2833 src="SimpleMagnetic_files/image124.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
     2869src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_41"><![endif]></span></p>
    28342870
    28352871<p class=MsoNormal>This curve shows a couple of peaks which are from some
     
    28652901 <v:imagedata src="SimpleMagnetic_files/image111.png" o:title=""/>
    28662902</v:shape><![endif]--><![if !vml]><img border=0 width=615 height=129
    2867 src="SimpleMagnetic_files/image125.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
     2903src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_42"><![endif]></span></p>
    28682904
    28692905<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    28832919 <v:imagedata src="SimpleMagnetic_files/image119.png" o:title=""/>
    28842920</v:shape><![endif]--><![if !vml]><img border=0 width=616 height=247
    2885 src="SimpleMagnetic_files/image131.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
     2921src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_44"><![endif]></span></p>
    28862922
    28872923<p class=MsoNormal>The plot will show the unit cell contents of <span
     
    28962932 <v:imagedata src="SimpleMagnetic_files/image126.png" o:title=""/>
    28972933</v:shape><![endif]--><![if !vml]><img border=0 width=610 height=513
    2898 src="SimpleMagnetic_files/image132.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
     2934src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_45"><![endif]></span></p>
    28992935
    29002936<p class=MsoNormal>This completes this tutorial; you can save the project if
     
    30063042 <v:imagedata src="SimpleMagnetic_files/image067.png" o:title=""/>
    30073043</v:shape><![endif]--><![if !vml]><img border=0 width=261 height=276
    3008 src="SimpleMagnetic_files/image133.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     3044src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    30093045
    30103046<p class=MsoNormal style='margin-left:.25in'><span class=GramE>and</span> the
     
    30163052 <v:imagedata src="SimpleMagnetic_files/image069.png" o:title=""/>
    30173053</v:shape><![endif]--><![if !vml]><img border=0 width=596 height=543
    3018 src="SimpleMagnetic_files/image135.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     3054src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    30193055
    30203056<h3>Step 2: Select Limits </h3>
     
    30513087 <v:imagedata src="SimpleMagnetic_files/image071.png" o:title=""/>
    30523088</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=568
    3053 src="SimpleMagnetic_files/image137.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     3089src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    30543090
    30553091<h3><a name="sucrose_peak_fit"></a>Step 3: Read in the chemical structure for
     
    31203156 <v:imagedata src="SimpleMagnetic_files/image134.png" o:title=""/>
    31213157</v:shape><![endif]--><![if !vml]><img border=0 width=280 height=224
    3122 src="SimpleMagnetic_files/image139.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
     3158src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_46"><![endif]></span></p>
    31233159
    31243160<p class=MsoNormal style='margin-left:.25in'>Select the histogram (or press <b
     
    31343170 <v:imagedata src="SimpleMagnetic_files/image136.png" o:title=""/>
    31353171</v:shape><![endif]--><![if !vml]><img border=0 width=598 height=304
    3136 src="SimpleMagnetic_files/image161.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
     3172src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_47"><![endif]></span></p>
    31373173
    31383174<p class=MsoNormal style='margin-left:.25in'>Notice that the space group from
     
    31583194 <v:imagedata src="SimpleMagnetic_files/image138.png" o:title=""/>
    31593195</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
    3160 src="SimpleMagnetic_files/image162.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
     3196src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_48"><![endif]></span></p>
    31613197
    31623198<p class=MsoListParagraphCxSpFirst style='margin-left:0in;mso-add-space:auto'>This
     
    31833219 <v:imagedata src="SimpleMagnetic_files/image143.png" o:title=""/>
    31843220</v:shape><![endif]--><![if !vml]><img border=0 width=622 height=221
    3185 src="SimpleMagnetic_files/image163.png" v:shapes="Picture_x0020_49"><![endif]></span><br
     3221src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_49"><![endif]></span><br
    31863222style='mso-special-character:line-break'>
    31873223<![if !supportLineBreakNewLine]><br style='mso-special-character:line-break'>
     
    32053241 <v:imagedata src="SimpleMagnetic_files/image145.png" o:title=""/>
    32063242</v:shape><![endif]--><![if !vml]><img border=0 width=621 height=436
    3207 src="SimpleMagnetic_files/image164.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
     3243src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_50"><![endif]></span></p>
    32083244
    32093245<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Note
     
    32203256 <v:imagedata src="SimpleMagnetic_files/image147.png" o:title=""/>
    32213257</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
    3222 src="SimpleMagnetic_files/image165.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
     3258src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_51"><![endif]></span><br>
    32233259Then check the box <b style='mso-bidi-font-weight:normal'><span
    32243260style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    32333269 <v:imagedata src="SimpleMagnetic_files/image149.png" o:title=""/>
    32343270</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=199
    3235 src="SimpleMagnetic_files/image166.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
     3271src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_52"><![endif]></span></p>
    32363272
    32373273<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Because
     
    32523288
    32533289<p class=MsoNormal>In the previous step we did not have to resort to any
    3254 doubling of a cell axis to explain the suite of magnetic reflections, so the
    3255 propagation vector is zero (in case anyone asks!). To make the magnetic cell
    3256 from the chemical cell we will use the transform tool that is in GSAS-II in the
    3257 General tab for the chemical structure. That tab is</p>
     3290doubling of a cell axis to explain the suite of magnetic reflections, so the propagation
     3291vector is zero (in case anyone asks!). To make the magnetic cell from the
     3292chemical cell we will use the transform tool that is in GSAS-II in the General
     3293tab for the chemical structure. That tab is</p>
    32583294
    32593295<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
     
    32633299 <v:imagedata src="SimpleMagnetic_files/image151.png" o:title=""/>
    32643300</v:shape><![endif]--><![if !vml]><img border=0 width=623 height=275
    3265 src="SimpleMagnetic_files/image167.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
     3301src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_53"><![endif]></span></p>
    32663302
    32673303<p class=MsoNormal>Under the <b style='mso-bidi-font-weight:normal'><span
     
    32743310
    32753311<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
    3276 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_78"
    3277  o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:327pt;
     3312style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_81"
     3313 o:spid="_x0000_i1044" type="#_x0000_t75" style='width:274.5pt;height:315pt;
    32783314 visibility:visible;mso-wrap-style:square'>
    3279  <v:imagedata src="SimpleMagnetic_files/image142.png" o:title=""/>
    3280 </v:shape><![endif]--><![if !vml]><img border=0 width=366 height=436
    3281 src="SimpleMagnetic_files/image142.png" v:shapes="Picture_x0020_78"><![endif]></span></p>
     3315 <v:imagedata src="SimpleMagnetic_files/image171.png" o:title=""/>
     3316</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=420
     3317src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_81"><![endif]></span></p>
    32823318
    32833319<p class=MsoNormal>The order of operations for the transformation is given at
     
    32903326
    32913327<p class=MsoListParagraph style='margin-left:0in;mso-add-space:auto'><span
    3292 style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_79"
    3293  o:spid="_x0000_i1043" type="#_x0000_t75" style='width:212.25pt;height:252.75pt;
     3328style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_82"
     3329 o:spid="_x0000_i1043" type="#_x0000_t75" style='width:274.5pt;height:336pt;
    32943330 visibility:visible;mso-wrap-style:square'>
    3295  <v:imagedata src="SimpleMagnetic_files/image144.png" o:title=""/>
    3296 </v:shape><![endif]--><![if !vml]><img border=0 width=283 height=337
    3297 src="SimpleMagnetic_files/image144.png" v:shapes="Picture_x0020_79"><![endif]></span></p>
     3331 <v:imagedata src="SimpleMagnetic_files/image173.png" o:title=""/>
     3332</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=448
     3333src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_82"><![endif]></span></p>
    32983334
    32993335<p class=MsoNormal>This allows one to select possible magnetic lattice
     
    33153351 <v:imagedata src="SimpleMagnetic_files/image157.png" o:title=""/>
    33163352</v:shape><![endif]--><![if !vml]><img border=0 width=196 height=87
    3317 src="SimpleMagnetic_files/image168.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
     3353src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_56"><![endif]></span></p>
    33183354
    33193355<p class=MsoNormal>This allows one to reject certain atoms that are known to
     
    33303366 <v:imagedata src="SimpleMagnetic_files/image159.png" o:title=""/>
    33313367</v:shape><![endif]--><![if !vml]><img border=0 width=619 height=365
    3332 src="SimpleMagnetic_files/image169.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
     3368src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_57"><![endif]></span></p>
    33333369
    33343370<p class=MsoNormal>The phase is named with “mag” appended to the end, the phase
     
    33543390 <v:imagedata src="SimpleMagnetic_files/image170.png" o:title=""/>
    33553391</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=143
    3356 src="SimpleMagnetic_files/image171.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
     3392src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_58"><![endif]></span></p>
    33573393
    33583394<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>Notice
     
    33813417 <v:imagedata src="SimpleMagnetic_files/image172.png" o:title=""/>
    33823418</v:shape><![endif]--><![if !vml]><img border=0 width=320 height=266
    3383 src="SimpleMagnetic_files/image173.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
     3419src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_60"><![endif]></span></p>
    33843420
    33853421<p class=MsoListParagraphCxSpMiddle style='margin-left:0in;mso-add-space:auto'>The
     
    33963432 <v:imagedata src="SimpleMagnetic_files/image174.png" o:title=""/>
    33973433</v:shape><![endif]--><![if !vml]><img border=0 width=634 height=133
    3398 src="SimpleMagnetic_files/image177.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
     3434src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_61"><![endif]></span></p>
    33993435
    34003436<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>If
     
    34523488 <v:imagedata src="SimpleMagnetic_files/image176.png" o:title=""/>
    34533489</v:shape><![endif]--><![if !vml]><img border=0 width=692 height=486
    3454 src="SimpleMagnetic_files/image181.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
     3490src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_64"><![endif]></span></p>
    34553491
    34563492<p class=MsoListParagraphCxSpLast style='margin-left:0in;mso-add-space:auto'>Clearly
     
    35233559 <v:imagedata src="SimpleMagnetic_files/image178.png" o:title=""/>
    35243560</v:shape><![endif]--><![if !vml]><img border=0 width=624 height=119
    3525 src="SimpleMagnetic_files/image183.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
     3561src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_63"><![endif]></span></p>
    35263562
    35273563<p class=MsoNormal>Then do <b style='mso-bidi-font-weight:normal'><span
     
    35363572 <v:imagedata src="SimpleMagnetic_files/image180.png" o:title=""/>
    35373573</v:shape><![endif]--><![if !vml]><img border=0 width=625 height=439
    3538 src="SimpleMagnetic_files/image185.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
     3574src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_65"><![endif]></span></p>
    35393575
    35403576<p class=MsoNormal><span class=GramE>and</span> the magnetic moment components
     
    35463582 <v:imagedata src="SimpleMagnetic_files/image182.png" o:title=""/>
    35473583</v:shape><![endif]--><![if !vml]><img border=0 width=628 height=123
    3548 src="SimpleMagnetic_files/image187.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
     3584src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_66"><![endif]></span></p>
    35493585
    35503586<p class=MsoNormal>So we test the next possibility.</p>
     
    35993635 <v:imagedata src="SimpleMagnetic_files/image184.png" o:title=""/>
    36003636</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=442
    3601 src="SimpleMagnetic_files/image189.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
     3637src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_67"><![endif]></span></p>
    36023638
    36033639<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
     
    36133649 <v:imagedata src="SimpleMagnetic_files/image186.png" o:title=""/>
    36143650</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=118
    3615 src="SimpleMagnetic_files/image191.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
     3651src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_68"><![endif]></span></p>
    36163652
    36173653<p class=MsoNormal>Let’s test the next one.</p>
     
    36643700 <v:imagedata src="SimpleMagnetic_files/image188.png" o:title=""/>
    36653701</v:shape><![endif]--><![if !vml]><img border=0 width=629 height=441
    3666 src="SimpleMagnetic_files/image193.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
     3702src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_69"><![endif]></span></p>
    36673703
    36683704<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
     
    36773713 <v:imagedata src="SimpleMagnetic_files/image190.png" o:title=""/>
    36783714</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=126
    3679 src="SimpleMagnetic_files/image200.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
     3715src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_70"><![endif]></span></p>
    36803716
    36813717<p class=MsoNormal>We should now check the last spin configuration.</p>
     
    37263762 <v:imagedata src="SimpleMagnetic_files/image192.png" o:title=""/>
    37273763</v:shape><![endif]--><![if !vml]><img border=0 width=633 height=444
    3728 src="SimpleMagnetic_files/image201.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
     3764src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_71"><![endif]></span></p>
    37293765
    37303766<p class=MsoNormal><span class=GramE>and</span> with the strong <span
     
    37373773 <v:imagedata src="SimpleMagnetic_files/image206.png" o:title=""/>
    37383774</v:shape><![endif]--><![if !vml]><img border=0 width=636 height=108
    3739 src="SimpleMagnetic_files/image202.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
     3775src="SimpleMagnetic_files/image207.png" v:shapes="Picture_x0020_72"><![endif]></span></p>
    37403776
    37413777<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    37683804well. The do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    37693805"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    3770 minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for each
    3771 one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
     3806minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine</span></b> for
     3807each one. After several cycles of refinement I find the “<span class=SpellE>rrb</span>”
    37723808model <span class=SpellE>Rwp</span>=7.615%, the “<span class=SpellE>rbr</span>”
    37733809model <span class=SpellE>Rwp</span>=7.716% and the “<span class=SpellE>brr</span>”
     
    38003836 <v:imagedata src="SimpleMagnetic_files/image209.png" o:title=""/>
    38013837</v:shape><![endif]--><![if !vml]><img border=0 width=317 height=681
    3802 src="SimpleMagnetic_files/image203.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
     3838src="SimpleMagnetic_files/image208.png" v:shapes="Picture_x0020_73"><![endif]><!--[if gte vml 1]><v:shape
    38033839 id="Picture_x0020_74" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:239.25pt;
    38043840 height:510pt;visibility:visible;mso-wrap-style:square'>
    38053841 <v:imagedata src="SimpleMagnetic_files/image211.png" o:title=""/>
    38063842</v:shape><![endif]--><![if !vml]><img border=0 width=319 height=680
    3807 src="SimpleMagnetic_files/image204.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
     3843src="SimpleMagnetic_files/image210.png" v:shapes="Picture_x0020_74"><![endif]></span></p>
    38083844
    38093845<p class=MsoNormal>The magnetic peaks contributing to this peak are the 200,221
     
    38213857 <v:imagedata src="SimpleMagnetic_files/image213.png" o:title=""/>
    38223858</v:shape><![endif]--><![if !vml]><img border=0 width=632 height=669
    3823 src="SimpleMagnetic_files/image205.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
     3859src="SimpleMagnetic_files/image212.png" v:shapes="Picture_x0020_75"><![endif]></span></p>
    38243860
    38253861<p class=MsoNormal><span class=GramE>which</span> shows that the ferromagnetic
  • Tutorials/SimpleMagnetic/SimpleMagnetic_files/filelist.xml

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