Originally posted by 尹珺加油 at 2011-03-23 18:10:58:
我也遇见优化失败，师兄说我是参数没有设置对！

Originally posted by chdx0618 at 2011-03-23 18:39:30:
Warning: electronic minimisation did not converge during finite basis set correction.

Originally posted by 尹珺加油 at 2011-03-23 19:38:55:
请问你改里面的参数没有呢？

Originally posted by 尹珺加油 at 2011-03-23 19:38:55:
请问你改里面的参数没有呢？

Originally posted by zzy870720z at 2011-03-21 16:35:30:
修改参数试试，比如降低精度

Originally posted by chdx0618 at 2011-03-24 09:28:10:
降低精度后：Error in calculate_finite_basis:
     previous calculation had total energy = -33482.98282286      eV
     and this calculation has total energy = ...

Originally posted by chdx0618 at 2011-03-23 18:39:30:
Warning: electronic minimisation did not converge during finite basis set correction.

Originally posted by limin2007 at 2011-03-24 10:07:53:
请问，您计算的时候出现这样的错误是怎么解决的，能否指导下，谢谢！