CASTEP Geometry Optimization Movie

Question

I am using a calculation software called CASTEP, within Materials Studio, and I want to make a "movie" of my geometry optimization, but don't know how to. CASTEP allows one to do many many different types of calculations, and one of the simpler ones it does is a geometry optimization for a unit cell. I remember hearing that it was possible to show a "movie" of the geometry optimization. This "movie" would show all of the steps from the beginning atom positions in the unit cell to the final converged one. I don't know how to make this "movie" and was wondering if someone else knows how.

Answer 1

The geometry optimization routine does not appear to have a method to output frames to an .xtd file for CASTEP in Materials Studio. Usually a movie makes more sense for a molecular dynamics simulation.

However, if you construct a script that performs a sequence if geometry optimizations with MaxIterations = 3 (must be >2), you can output each result to .std (study table) or .xtd. You would do this by outputting a geometry optimization after three iterations, then repeat the calculation on the result, until convergence. Then you take the frames and make a video

The help file in Materials Studio is rather a good resource, be sure to dig around in there, especially for the scripting API