24小时热门版块排行榜    

CyRhmU.jpeg
查看: 1031  |  回复: 10
当前主题已经存档。

gavinliu7390

木虫 (著名写手)

叶落鹰飞


小木虫(金币+0.5):给个红包,谢谢回帖交流
6.65.3 Efficient relaxation from an unreasonable starting guess
if you want to do an efficient relaxation from a configuration that is not close to the minimum, set the following valus in the INCAR file.
NELMIN=5
EDIFF=1E-2
EDIFFG=-0.3
NSW=10
IBRION=2
This way is only low accuracy will be required in the first few steps, but since minimum of 5 electronic steps is done the accuracy of the calculated electronic groundstate will gradually improve.
之后你还得调大精度,再算一下。
真理是一点点接近的!
11楼2010-04-07 15:13:39
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
相关版块跳转 我要订阅楼主 calos818 的主题更新
普通表情 高级回复(可上传附件)
信息提示
请填处理意见