diff --git a/RMCProfile-I/RMCProfile-I.htm b/RMCProfile-I/RMCProfile-I.htm index 103412d..cffd5ae 100644 --- a/RMCProfile-I/RMCProfile-I.htm +++ b/RMCProfile-I/RMCProfile-I.htm @@ -1191,12 +1191,12 @@
-

RMCProfile I

+

RMCProfile – I

· Exercise files are found   Exercise files are found here

@@ -1205,12 +1205,12 @@

IntroductionIn this and subsequent tutorials, we will show how to use GSAS-II in conjunction with -RMCProfile (RMCProfile: Reverse Monte Carlo for polycrystalline materials, +RMCProfile (“RMCProfile: Reverse Monte Carlo for polycrystalline materials”, M.G. Tucker, D.A. Keen, M.T. Dove, A.L. Goodwin and Q. Hui, (2007) Jour. Phys.: Cond. Matter, 19, 335218. doi: https://doi.org/10.1088/0953-8984/19/33/335218) to fit both powder diffraction data and a pair distribution function (PDF) -created from it with a big box disordered model.

+created from it with a “big box” disordered model.

 

@@ -1277,13 +1277,13 @@

Step 1: Read in the data file

minor-latin'>Import/Powder Data/from GSAS powder data file menu item to read the data file into the current GSAS-II project. This read option is set to read any of the powder data formats defined for GSAS (angles in -centidegrees, TOF in sec). Other submenu items will read the cif format or the xye -format (angles in degrees) used by topas, etc. +format (angles in degrees) used by topas, etc.  In those cases, you would change the file type to cif @@ -1428,9 +1428,9 @@

Step 3. Import SFImport/Phase/from GSAS .EXP file menu item to read the phase information for SF6 into the current GSAS-II +style='mso-spacerun:yes'>  into the current GSAS-II project. Other submenu items will read phase information in other formats. Because you used   Because you used the Step 4. Set the style='mso-fareast-font-family:"Times New Roman"'>

Be -sure that chebyschev-1 is used for the background function; RMCProfile only +sure that “chebyschev-1” is used for the background function; RMCProfile only recognizes that form to compute the background for the diffraction pattern. Select Step 5. Rietveld mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Calculate/Refine from the main GSAS-II menu. Before it starts a file selection dialog will appear; select a file name (no -extension). I chose SF6_190K; do not use the phase name for this purpose because RMCProfile +"Times New Roman"'>”; do not use the phase name for this purpose because RMCProfile will use that as the root for the many files it creates. Also, you should create a new directory for this exercise while in this dialog box; it will be rapidly filled up with RMCProfile files which can lead to considerable confusion if mixed in with other files. For Windows after navigating to a suitable location, a new directory can be made by a right mouse click and -selecting New/Folder from the popup menu. It will appear with the name New -Folder; change the name and select it (it will be empty). Other operating +"Times New Roman"'>” from the popup menu. It will appear with the name “New +Folder”; change the name and select it (it will be empty). Other operating systems will have similar methods. Finally press Step 5. Rietveld mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman"; mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>sig-2 (normally not necessary, but -the available GEM instrument parameter file isnt current). In any event, the +the available GEM instrument parameter file isn’t current). In any event, the coefficients Reverse Monte Carlo mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman"; mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>fullrmc. The latter is an -alternative big box modeling program (not working under development); +alternative big box modeling program (not working – under development); RMCProfile is selected by default and all below are its setup controls. There are four major sections (metadata, major controls, restraints & constraints and data controls); we will work through each of these in turn. The information @@ -1860,7 +1860,7 @@

Step 2. Set general minor-latin;mso-bidi-theme-font:minor-latin'>1 minute. At each save time a number of files are written by RMCProfile; these can be viewed by using the -Operations/View command (more about this later dont bother trying it now, +Operations/View command (more about this later – don’t bother trying it now, there is nothing to see). For the purposes of this tutorial leave them at their defaults.

@@ -1896,7 +1896,7 @@

Step 2. Set general mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>F) is appropriate; if changed the window will repaint updating various entries possibly resetting some -entries to defaults. I suggest you decide the order now and then dont change +entries to defaults. I suggest you decide the order now and then don’t change it later. Set the maximum shift for S to be Step 3. Set constraints/restraints

Next -is to set the Hard minimum atom-atom separation and the allowed search rage +is to set the “Hard” minimum atom-atom separation and the allowed search rage for each pair. Enter Step 4. Select data

We will be using three different types of SF6 data for the fitting by -RMCProfile. The first is the selection of the powder pattern (Bragg) for +RMCProfile. The first is the selection of the powder pattern (“Bragg”) for processing. This is taken from the PWDR entries in the GSAS-II project and -accessed from the pulldown; there is only one PWDR sf6_190gsas.dat Bank 3 that was used earlier in +style='mso-fareast-font-family:"Times New Roman"'>” that was used earlier in your Rietveld refinement of SF6. If you had used multiple banks in the Rietveld refinement, all would be shown in the pulldown, but only one can be selected. Set the weight to Step 4. Select data press the Select button for the button for the “Neutron real -space data; G(R) +space data; G(R)” line; a FileDialog should appear. Because you used the Step 4. Select data style='mso-fareast-font-family:"Times New Roman"'>

Next -press the Select button for Neutron reciprocal space data: F(Q); the FileDialog will show

+style='mso-fareast-font-family:"Times New Roman"'>”; the FileDialog will show