[交流] 【求助成功】abinit 计算CaO能带结构图，间接带隙直接带隙问题

Originally posted by fanny0007 at 2011-03-14 18:07:34:
已弄对，谢谢物理系朋友的点拨

Originally posted by fanny0007 at 2011-03-15 14:28:59:
其实很简单，我改用primitive cell中的参数如下

acell 3*3.401 angstrom

angdeg  60 60 60

xred  0 0 0
      0.5 0.5 0.5

之前我用的是cubic acell中的参数

Originally posted by lihb734 at 2011-03-15 15:12:49:
请问用不同的晶胞差距这么大了？

9楼: Originally posted by mailoliver at 2012-11-28 08:38:59
abinit中有一个自带的画图的小程序。