Creating Crystalline Structures for Physics Simulation
Explore how to generate Simple Cubic, Body Centered Cubic, Face Centered Cubic, and Diamond crystalline structures for physics simulations. Learn about adjusting simulation cell size, lattice constants, and periodicity. Get insights into the XYZ file format and submission requirements for your project.
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PHYS4061 Project A Part I 17/9/2024
How many atoms in a 3D simulation cell? Simple Cubic 8 1 8= 1 Diamond Body Centered Cubic Face Centered Cubic 8 1 8 1 8+ 6 1 8 1 8+ 6 1 8+ 1 = 2 2= 4 2+ 4 = 8
How many atoms in a 2D simulation cell? 1 unit cell 1 1 cell 3 3 cell
Project A Part I Write a program to generate Sc, Bcc, Fcc, and Diamond crystalline structures: Requirement: The simulation cell size should be adjustable in both periodicity and lattice constant. The shape of the cell should be cubic like (or tetragonal). Output in .xyz format (Or .vasp). diamond/zinc blende
.xyz format https://en.wikipedia.org/wiki/XYZ_file_format Format: (follow this or VMD cannot read it) 8 This line is comment, this cell is example of simple cubic(this line can be empty) Si 0.000000000 0.000000000 0.000000000 Si 5.000000000 0.000000000 0.000000000 Si 0.000000000 5.000000000 0.000000000 Si 0.000000000 0.000000000 5.000000000 Si 5.000000000 5.000000000 0.000000000 Si 0.000000000 5.000000000 5.000000000 Si 5.000000000 0.000000000 5.000000000 Si 5.000000000 5.000000000 5.000000000 Number of atoms Repeat to make animation Atoms label
Requirements You MUST submit a compressed file that contains all your files: (The name of this file should be 4061-XX-1155XXXXXX.rar/7z/zip/tar ) Code (XXX.c, XXX.cpp, XXX.py ) Readme (About how to compile your code, how to run your program) .xyz files (Even if your program can generate .xyz file, you still need to submit this file in your compressed file) Besides, you need to label and comment every variable, loop and function you used to tell me what their role is, or you'll be deducted some points!!!
Remarks The work in this labs will be used in later lab 2,3,4 of project A. Ask us if you are not sure whether the structure is correct or not. Think of the data structure: how to store the data and how to make it easier to be used in later lab.
