[交流] 【求助】单个Ni原子能量计算不收敛

Originally posted by uuv2010 at 2011-02-24 11:44:35:
ISMEAR=0的时候这是值就没有什么意义了吧

Originally posted by ddang100 at 2011-02-25 21:43:57:
首先谢谢你的回复,你说的Ismear=0哪个值没有意义?是sigma,还是EENTRO?如果是EENTRO,那怎么判断sigma 的值是否合适?

Originally posted by uuv2010 at 2011-02-25 22:06:55:
手册上的说明是：
Large SIGMA values lead to a similar error as the MP scheme, but in contrast to the MP scheme one can not determine how large the error due to the smearing is with systematicall ...

Originally posted by sunyang1988 at 2011-02-26 10:41:42:
这里的entropy是没有实际意义，其大小确是判断误差的标准，越小越好。还是要考虑的

Originally posted by ddang100 at 2011-02-26 16:05:22:
可不可以在计算单原子的能量的时候,只进行静态计算用ISMEAR=-5,并且采取大的k点,这样就不用测试sigma啦