[交流] 【求助】请教各位大侠，晶胞优化总是出错如何是好啊？十分感谢！！

Originally posted by xf8349756 at 2010-11-26 16:00:39:
把晶胞参数调大点，精度也调大试一下

Originally posted by xf8349756 at 2010-11-26 16:02:25:

不好意思，是按照理论值调一下晶胞参数，计算的精度调大

Originally posted by qx08131989 at 2010-11-26 16:51:36:
你的内存多大？

Originally posted by xf8349756 at 2010-11-26 16:02:25:

不好意思，是按照理论值调一下晶胞参数，计算的精度调大

Originally posted by 子橙 at 2010-11-27 16:23:37:

按实验晶胞参数调整后优化晶胞参数又会改变不少，精度调大提高cutoff-energy, 老是出现错误提醒：OUT OF RAM ，请再指点下啊，多谢！

Originally posted by 子橙 at 2010-11-27 16:19:07:

机子内存2G，应该够吧

Originally posted by 子橙 at 2010-11-26 09:34:45:
请教各位大侠，机子2G，castep 计算一个20多个原子的晶胞（有实验晶胞参数），选择优化晶胞后，优化一直不能正常结束，晶胞参数构型偏离都很大，总是出现如下问题：
Forrtl: severe (170): Program Exception - ...