Changeset 3553 for Tutorials/MCsimanneal


Ignore:
Timestamp:
Aug 3, 2018 10:51:26 PM (3 years ago)
Author:
toby
Message:

finish web tutorials for now

File:
1 edited

Legend:

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  • Tutorials/MCsimanneal/MCSA in GSAS.htm

    r3078 r3553  
    14011401style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14021402mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1403 minor-latin'>2-amino</span></b>’). You will need to vary at least <b
     1403minor-latin'>2-amino</span></b>’). You will need to refine at least <b
    14041404style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14051405mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
     
    14321432both and see what comes out (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
    14331433style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    1434 mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>). The correct unit
     1434mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>).
     1435Click on <B>Cell Index/Refine/Index Cell</B>. The correct unit
    14351436cell should almost immediately appear with an M20 ~370 with a=7.748, b=7.650,
    14361437c=12.736, Vol=755.01. NB: your solution may have a &amp; b switched. Do <b
     
    14431444style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    14441445mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub>
    1445 2<sub>1</sub> 2<sub>1</sub></span></b>). You can then do <b style='mso-bidi-font-weight:
     14462<sub>1</sub> 2<sub>1</sub></span></b>).
     1447Under the <B>General</B> tab, change the space group to <B>P 21 21 21</B>.
     1448You can then do <b style='mso-bidi-font-weight:
    14461449normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    14471450minor-latin;mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
     
    15081511to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    15091512"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1510 minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
    1511 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
    1512 minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
     1513minor-latin'>Pawley controls</span></b> under the <B>General</B> tab.
     1514Check the <b style='mso-bidi-font-weight:
     1515normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
     1516minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement?</span></b>
    15131517box, enter the d-spacing (<b style='mso-bidi-font-weight:normal'><span
    15141518style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
     
    17841788C1-C3 defines the Z-axis (blue; default view direction) and the Y-axis is
    17851789defined as Z-axis cross X-axis (green; down toward C5). You can change these
    1786 via the pull downs (you can’t pick the same atom for two of these so pick them
     1790via the pull downs
     1791next to <B>Orientation reference non-H atoms A-B-C</B>
     1792(you can’t pick the same atom for two of these so pick them
    17871793appropriately; I chose C2, C3 &amp; C6). At each choice the structure will be
    17881794transformed accordingly. My new model is</p>
     
    18131819includes H-atoms; they are not really needed for MC/SA and will just make
    18141820computation times a bit longer than necessary. They can be removed by selecting
    1815 the Strip H-atoms box; for now leave them in. </p>
     1821the <B>Strip H-atoms box</B>; for now leave them in. </p>
    18161822
    18171823<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    20322038minor-latin'> current settings</span></b>; your choice becomes available immediately
    20332039and is then set for all your future uses of GSAS-II. <span
    2034 style='mso-spacerun:yes'> </span>Do <b style='mso-bidi-font-weight:normal'><span
     2040style='mso-spacerun:yes'> </span>Go to the <B>General</B> tab and
     2041select
     2042<b style='mso-bidi-font-weight:normal'><span
    20352043style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
    20362044mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Multi
     
    20562064style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    20572065mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA Refine</span></b>
    2058 box. Using 10% of the ranges reduces the search volume in this case by ~6
     2066box under the <B>General</B> tab. Using 10% of the ranges reduces the search volume in this case by ~6
    20592067orders of magnitude so that the true minimum is much easier to find. Now rerun <b
    20602068style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
     
    21662174style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21672175mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span
    2168 class=GramE>size</span></span></b> &amp; <span class=SpellE><b
     2176class=GramE>size</span></span></b> and both <span class=SpellE><b
    21692177style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
    21702178mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span>
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