Presentation on theme: "Tutorial for Cluster scattering tool. Before computing a scattering pattern, you must save the finite object in a file called clus.dat. This is done with."— Presentation transcript:
Before computing a scattering pattern, you must save the finite object in a file called clus.dat. This is done with the Edit finite tool. (1) Select (2) Depress
Finite object is C60. It can be anything, even glassy and include thousands of atoms (1) Select This operation writes the object into a file called clus.dat in the indicated directory. (2) Depress
After the finite object is written to disk, we access the Scattering tool, either X-ray scattering or Electron scattering.
Type to point to the directory you want Type And then depress
Double-click on batch file After the computation, a MS EXCEL file called WRAPUP.XLS appears Double click on it (you must have MS Office installed)
Data can be processed further within Excel for overall thermal motion, for Lorentz-polarization, for 2-θ rather than R* etc. Graph Calculation was performed with Debye (1915) formula Time can range from split-second like here to hours for thousands of atoms Data