lammps 16种元素及其组合的势函数, 比较棒,详细资料如下: http://lammps.sandia.gov/doc/Section_tools.html 9.9. eam database tool The tools/eam_database directory contains a Fortran program that will generate EAM alloy setfl potential files for any combination of 16 elements: Cu, Ag, Au, Ni, ...
原帖在 http://www.52souji.net/how-to-calculate-equilibrium-lattice-constant-using-lammps.html 我在下面编了一段程序,提供大家参考: units metal dimension 3 #boundary p p sf#最早尝试这个配置,但是在fix nvt模拟报错,必须在三维周期结构 boundary p p p atom_style atomic #read_data&nbs ...