Doit At the end of the calculation, the upper three graphs of the graphics panel shows the detector in k-space and the real and imaginary parts of the atomic scattering amplitudes. The circles correspond to the position of the 4 reflections with lowest indices. Next, the phase grating needs to be computed. The phase grating is the object transfer function of one slice. Usually, one unit cell is used as a slice. If a smaller slice thickness is required, this can be changed with the “Par” button at the right of the red “Multislice” button. To compute the phase grating, press LUT (to unselect) PhGr
Now the graphics panel contains the Fourier-transforms of the real and imaginary parts of the phase grating in the upper graphs, a real space representation is given below. The image titled “V HA ” shows the TDS absorptive potential of the slice. (Multiplied with the Bragg-intensity, this gives the thermally diffuse scattered intensity) At this point, all preparative steps have been carried out. In the directory defined in step 1, the files can be found. All output files start with the same general name, followed by “MSTB” (where “MS” means Multislice and “TB” is special flag which cannot be explained here), and the step in which the file was created. Files with “step1” contain crystal data, those with “step2” contain atomic scattering lookup-tables a.s.o. Before a certain step n is carried out, required output files are loaded, e.g. the step2-file is necessary to perform step3 (calculation of phase grating). The results that were displayed on the graphics panel after a certain step n had been carried out are shown again if the corresponding yellow “Load”-button is pressed. This shows only the connected results, the parameters of the program are not altered. All parameters are stored together with the results in a step-file. To replace the current parameters of the program with the parameters contained in the step-file, press the yellow “Restore parameters from LOAD”button. To demonstrate that, close the program with SAVE/EXIT.