4D modeling of g -Na2CO3 (use of the program MIMS)

This is performed by the program MIMS starting from a *.hklm file output by the program DIMS.
Activate the hklm file (shown on the left sub window in the following figure). Pulldown the menu Modeling and select Create model. A DOS session will then calculate the 3D Fourier map of the average structure and search for the peak positions. The result will appear in the dialog box Select Peaks (sub window on the right).

Highlight a peak in the list.Then click the button Select in the dialog box. This brings up the dialog box Assign selected peak. Input an atom ID and click OK. This associates the ID with the highlighted peak in the list of the dialog box Select Peaks. Repeat the process until enough atoms have been assigned to the peak list as shown in the following figure. Note that an atom ID should be a chemical element symbol followed by an optional number with no spaces in between.

Now click on the button "Search", a DOS session will search in the 4D Fourier map for each atom (assigned peak) to find the modulation wave function. The result will be in the following sub window, which corresponds to a 4D structure model storing in a *.mod file.

* For the theory of solving incommesurate modulated structures see Multidimensional Direct Methods.