| 查看: 1001 | 回复: 0 | ||
lxy12365492木虫 (正式写手)
小运河上最彪的女人
|
[求助]
用MS中的morphology模块模拟的晶体找不到稳定晶面，请大神帮忙看下哪里出了问题？
|
|
Warning the calculated value of the energy may not be reliable, as the charge groups are large relative to the cutoff. Try reducing the charge group size or use a cutoff of at least 17 Angstroms. WARNING: Face { 0 14 60} is unstable. Attachment energy value (612370 kcal/mol) of most stable surface is positive. WARNING: No habit calculation will be attempted because of unstable crystal surfaces. Task terminated : Tue Sep 20 09:09:04 2016 Total CPU time used : 13:23:53 hours WARNING: The growth rate calculation found one or more unstable crystal surfaces. Check the lattice energy, it should be negative for a stable crystal structure. If it is not you may be using an unsuitable forcefield for the crystal under consideration or you may have an unstable or an unoptimized crystal structure. Termination status : Not successful |
回复此楼» 猜你喜欢
PRB投稿，Acknowledgment sent to author状态十天了
已经有3人回复
-
PVA溶解
已经有2人回复
-
物理学I论文润色/翻译怎么收费?
已经有130人回复
-
基金申请
已经有44人回复
-
CSC与新西兰维多利亚大学PhD奖学金项目
已经有0人回复
-
新西兰Robinson研究所 招聘CSC公派访问人员
已经有0人回复
-
帮我的英语口语老师找学生
已经有0人回复
-
什么时候开奖？
已经有13人回复
-
散金币祈福
已经有94人回复
-
青基已中
已经有1人回复
10