Changeset 4624 for Tutorials/Magnetic-V


Ignore:
Timestamp:
Oct 26, 2020 9:40:05 PM (13 months ago)
Author:
toby
Message:

improve rigid body stuff; finish tutorial

File:
1 edited

Legend:

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

    r4580 r4624  
    21812181Do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21822182mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2183 minor-latin'>"Cell Index/Refine"/"Load Phase"</span></b> from the menu; a Phase
    2184 selection box will appear with only one choice (<b style='mso-bidi-font-weight:
    2185 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2186 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Mn3O4</span></b>).
    2187 This was taken from the Phases present in this project; there could be more
    2188 than one depending on what you loaded/created earlier. The <b style='mso-bidi-font-weight:
    2189 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2190 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import</span></b>
    2191 menu item allows you to get lattice information from any one of the other phase
    2192 containing files known to GSAS-II.<br>
    2193 Press <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    2194 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2195 minor-latin'>OK</span></b> and the Indexing controls will be change<br>
     2183minor-latin'>"Cell Index/Refine"/"Load Phase"</span></b> from the
     2184menu; since there is only one phase available, it is selected, but if
     2185more that one were present a Phase
     2186selection box would appear to offer a choice.
     2187Note that the <b style='mso-bidi-font-weight:
     2188normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2189minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
     2190"Import Cell"</span></b>
     2191menu item allows you to get lattice information from a phase in a file
     2192(which can be in any of the formats that
     2193GSAS-II can read).
     2194The Indexing controls will change, as shown:<br>
    21962195<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13"
    21972196 o:spid="_x0000_i1057" type="#_x0000_t75" style='width:339.75pt;height:115.5pt;
     
    22002199</v:shape><![endif]--><![if !vml]><img border=0 width=453 height=154
    22012200src="Magnetic-V_files/image095.gif" v:shapes="Picture_x0020_13"><![endif]></span><br>
    2202 showing the lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
     2201This shows the symmetry settings and
     2202lattice constants for Mn<sub>3</sub>O<sub>4</sub> you had obtained
    22032203from the <span class=SpellE>gpx</span> file and the powder pattern will change
    22042204showing the lines for I 41/<span class=SpellE>amd</span> and the Mn<sub>3</sub>O<sub>4</sub>
     
    22072207minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>I
    220822084/m <span class=SpellE>m</span> <span class=SpellE>m</span></span></b>; the
    2209 plot will change showing the new lines.<br>
     2209plot will change showing the new lines allowed with body centering,
     2210but no other extinction conditions.<br>
    22102211<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14"
    22112212 o:spid="_x0000_i1056" type="#_x0000_t75" style='width:341.25pt;height:303pt;
     
    22252226as needed to each, or else just do <b style='mso-bidi-font-weight:normal'><span
    22262227style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2227 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load unit
    2228 cell</span></b> again). Recall that the chemical unit cell is I-centered; maybe
     2228mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Load Phase</span></b> again). Recall that the chemical unit cell is I-centered; maybe
    22292229the centering is lost in forming the magnetic space group. Set the <span
    22302230class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     
    22372237mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>P4/mmm</span></b>
    22382238and the space group to match. Then try doubling the a-axis; that indexes every
    2239 line. So we need two parts to the propagation vector; one to double a (or b)
     2239line. So, we need two parts to the propagation vector; one to double a (or b)
    22402240and one to remove the centering. This makes sense considering the report that
    22412241there are two low temperature phase transitions for this material. They would
    2242 be (1/2<span class=GramE>,0,0</span>) or (0,1/2,0) and (0,0,0). I’m going to
     2242be (1/2<span class=GramE>,0,0</span>) or (0,1/2,0) and (0,0,0). Of the
     2243first two, I’m going to
    22432244pick (0<span class=GramE>,1</span>/2,0) for the 1<sup>st</sup> one as that will
    22442245match what was originally used.</p>
     
    22512252for the Mn3O4 phase,
    22522253which can be done easily reusing the "Cell Index/Refine"/"Load Phase"
    2253 menu item again. Then, in the Cell
    2254 Index/Refine menu select <b style='mso-bidi-font-weight:normal'><span
    2255 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    2256 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Run
    2257 k-SUBGROUPSMAG</span></b>; a small popup dialog will appear</p>
     2254menu item again. Then, in the "Cell
     2255Index/Refine" menu select <b style='mso-bidi-font-weight:normal'><span
     2256style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     2257mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>"Run
     2258k-SUBGROUPSMAG"</span></b>; a small popup dialog will appear</p>
    22582259
    22592260<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    22642265src="Magnetic-V_files/image097.gif" v:shapes="Picture_x0020_55"><![endif]></span></p>
    22652266
    2266 <p class=MsoNormal>To set the propagation vectors, set <b style='mso-bidi-font-weight:
    2267 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    2268 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>ky1=1/2</span></b>
     2267<p class=MsoNormal>To set the propagation vectors
     2268to (0,1/2,0) and (0,0,0), set <b style='mso-bidi-font-weight:
     2269normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2270minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
     2271y for k-vector 1</span></b>
     2272to
     2273<b style='mso-bidi-font-weight:
     2274normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     2275minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>
     22761/2</span></b>
    22692277and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    22702278mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    2271 minor-latin'>kx2 , ky2 &amp; kz2</span></b> to <b style='mso-bidi-font-weight:
     2279minor-latin'>x, y &amp; z for k-vector 2 </span></b> to <b style='mso-bidi-font-weight:
    22722280normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    22732281minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>0,
     
    2305231310K.<o:p></o:p></span></b></p>
    23062314
    2307 <p class=MsoNormal>The GSAS-II data window will display the 184(!) results from
     2315<p class=MsoNormal>The GSAS-II data window will display the 205(!) results from
    23082316k-SUBGROUPSMAG. (If k-SUBGROUPSMAG failed because you lack internet access,
    23092317this file is located in the same location as the powder data and <span
     
    23172325style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    23182326mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Save as</span></b>
    2319 to save it immediately in your working directory.). The Unit Cells List window
     2327to save it immediately in your working directory.).
     2328</P><p class=MsoNormal>
     2329The Unit Cells List window
    23202330will show the results<br>
    23212331<span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17"
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