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md-ex01 - Molecular Dynamics Simulations 2011 Exercise 1...

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Molecular Dynamics Simulations 2011. Exercise 1: Visualization. Return by Tue 13.9. at 12:15, exercise session Thu 15.9. at 12:15. The face-centered cubic (FCC) lattice structure is composed of a number of cubes next to each other. Each cube has an atom in each corner, and in addition there is an atom on each side of each cube. One such cube is called the unit cell, and it thus contains a total of 4 atoms (Why only 4?). The FCC lattice is one of the two so-called close-packed structu- res in 3D, the other one be- ing hexagonal closed-packed (HCP). The statement that FCC and HCP are the densest ways of packing spheres in 3D is called the Kepler conjecture. All physi- cists know it’s true, but mathe- maticians have only recently be- en able to prove it (well, almost: http://mathworld.wolfram.com/KeplerConjecture.html). 1.(12p) Write a program which creates a 3-dimensional Cu FCC lattice and prints it out in the xyz file format. As input, the program reads the size of the system in each dimension in number of unit cells ( n x ,n y ,n z ). Coordinates of
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