晶格常数是原胞（Primitive Cell）边长还是单胞（Convention Unit Cell）边长？ - 知乎
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说一下我们在实际计算中晶格常数的用法，它是跟格矢（lattice vector）以及定义的晶胞内原子的分数坐标配合使用的，而具体数值可以自己定义。举个简单例子吧，二维四方格子，格点间距为a. 我们可以这样定义 ===== lattice constant: a. lattice vector: 1,0,0. 0,0,1. 0,0,0 ...
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