10楼: Originally posted by chensxxy at 2015-10-27 18:17:44
估计结构不合理

8楼: Originally posted by 果果陶陶 at 2015-10-27 17:58:02
截断能从200到300都是max. SCF cycles performed but system has not reached the groundstate. 再计算更大一点的...

10楼: Originally posted by chensxxy at 2015-10-27 18:17:44
估计结构不合理

12楼: Originally posted by 初之 at 2015-10-27 18:29:20
截断能还不算大，增加截断能...

14楼: Originally posted by 果果陶陶 at 2015-10-27 18:33:59
我再增大算一算去～

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13楼: Originally posted by 初之 at 2015-10-27 18:31:42
哥们，虽然也存在这种可能，但是你根据楼主上面的信息，直接全面否定了。。。...

9楼: Originally posted by 果果陶陶 at 2015-10-27 18:13:17
截断能200-300都不行，我做的是石墨和硅就想计算先优化结构然后计算总能量，把fix occupancy选上了可以吗？后来优化一般都是选的coarse，一直出现max. SCF cycles performed but system has not reached the groun ...

16楼: Originally posted by 冲天飞龙 at 2015-10-27 18:52:48
Cutoff跟你选的pseudopotential，你看看你的pseudopotential建议的fine精度的cutoff是多少就对cutoff设置多少心里有数了。fix occupancy不要勾，要让体系有empty bands，楼上说的empty bands多了结果不可靠这种说法 ...

17楼: Originally posted by chensxxy at 2015-10-27 19:51:38
刚才在手机上浏览的，没把信息看完整。
我只是根据我的经验作出的一种可能性判断，不一定准确。
建议楼主，先coarse ,medium,fine 逐步优化，试一试。...