Changeset 3553 for Tutorials/MCsimanneal

Timestamp:

Aug 3, 2018 10:51:26 PM (5 years ago)

Author:

toby

Message:

finish web tutorials for now

File:

• Tutorials/MCsimanneal/MCSA in GSAS.htm (modified) (9 diffs)

Tutorials/MCsimanneal/MCSA in GSAS.htm

@@ -1401 +1401 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
-minor-latin'>2-amino</span></b>’). You will need to vary at least <b
+minor-latin'>2-amino</span></b>’). You will need to refine at least <b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>X</span></b>
@@ -1432 +1432 @@
 both and see what comes out (Hint: it’s <b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
-mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>). The correct unit
+mso-hansi-theme-font:minor-latin'>Orthorhombic-P</span></b>).
+Click on <B>Cell Index/Refine/Index Cell</B>. The correct unit
 cell should almost immediately appear with an M20 ~370 with a=7.748, b=7.650,
 c=12.736, Vol=755.01. NB: your solution may have a &amp; b switched. Do <b
@@ -1443 +1444 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>P 2<sub>1</sub>
-2<sub>1</sub> 2<sub>1</sub></span></b>). You can then do <b style='mso-bidi-font-weight:
+2<sub>1</sub> 2<sub>1</sub></span></b>).
+Under the <B>General</B> tab, change the space group to <B>P 21 21 21</B>.
+You can then do <b style='mso-bidi-font-weight:
 normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
 minor-latin;mso-hansi-theme-font:minor-latin'>Cell Index/Refine/Refine Cell</span></b>
@@ -1508 +1511 @@
 to find the <b style='mso-bidi-font-weight:normal'><span style='font-family:
 "Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
-minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
-normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
-minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
+minor-latin'>Pawley controls</span></b> under the <B>General</B> tab.
+Check the <b style='mso-bidi-font-weight:
+normal'><span style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:
+minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement?</span></b>
 box, enter the d-spacing (<b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
@@ -1784 +1788 @@
 C1-C3 defines the Z-axis (blue; default view direction) and the Y-axis is
 defined as Z-axis cross X-axis (green; down toward C5). You can change these
-via the pull downs (you can’t pick the same atom for two of these so pick them
+via the pull downs
+next to <B>Orientation reference non-H atoms A-B-C</B> 
+(you can’t pick the same atom for two of these so pick them
 appropriately; I chose C2, C3 &amp; C6). At each choice the structure will be
 transformed accordingly. My new model is</p>
@@ -1813 +1819 @@
 includes H-atoms; they are not really needed for MC/SA and will just make
 computation times a bit longer than necessary. They can be removed by selecting
-the Strip H-atoms box; for now leave them in. </p>
+the <B>Strip H-atoms box</B>; for now leave them in. </p>
 
 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
@@ -2032 +2038 @@
 minor-latin'> current settings</span></b>; your choice becomes available immediately
 and is then set for all your future uses of GSAS-II. <span
-style='mso-spacerun:yes'> </span>Do <b style='mso-bidi-font-weight:normal'><span
+style='mso-spacerun:yes'> </span>Go to the <B>General</B> tab and
+select 
+<b style='mso-bidi-font-weight:normal'><span
 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;
 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Compute/Multi
@@ -2056 +2064 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>MC/SA Refine</span></b>
-box. Using 10% of the ranges reduces the search volume in this case by ~6
+box under the <B>General</B> tab. Using 10% of the ranges reduces the search volume in this case by ~6
 orders of magnitude so that the true minimum is much easier to find. Now rerun <b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
@@ -2166 +2174 @@
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>. <span
-class=GramE>size</span></span></b> &amp; <span class=SpellE><b
+class=GramE>size</span></span></b> and both <span class=SpellE><b
 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif;
 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>mustrain</span></b></span>