Originally posted by zzy870720z at 2010-07-17 18:30:00:
是不是掺杂的体系有磁性了
给体系一个初始磁矩试试
选个low应该就可以，默认选上spin up就行
估计你计算的体系含有磁性

Originally posted by zzy870720z at 2010-07-18 17:53:18:
选后者试试

Originally posted by carlaty at 2010-07-18 18:54:49:

考虑自旋和不考虑自旋之间，从哪些角度来比较结果呢？
对自旋体系一般研究些什么性质？
对自旋实在是不懂，麻烦了。
有文献推荐就更好了。谢谢。

[ Last edited by carlaty on 2010-7-18 at 18:56 ]

Originally posted by carlaty at 2010-07-17 17:40:10:
最近在做掺杂计算的时候发现，我加入N元素后，进行几何优化时，会出现提示：
Info: number of up-spin electrons is not equal to the
       number of down-spins but spin_polarized=false
     - conside ...