| 查看: 805 | 回复: 4 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
zjuer至尊木虫 (著名写手)
|
[交流]
【求助】 关于dmol收敛问题请教
|
||
|
用dmol程序优化纳米线的几何结构，经过十几步的优化后，能量变化逐步减小，眼看就要优化好了，可是突然又会有一个很大的能量变化，然后又重新开始优化。如果允许它一直算下去，体系能量就会周期性的出现突然增大的现象（没有考察结构是不是也回到了初始状态），整个优化过程周而复始的进行，丝毫没有要收敛的迹象，请问有什么方法可以解决这个问题吗？谢谢！ [ Last edited by freshgirl on 2009-6-26 at 16:18 ] |
回复此楼» 猜你喜欢
重要消息，中午系统在维护
已经有7人回复
-
两姐妹，一个辛辛苦苦30岁工作当大学教师，另一个23岁就工作当开车教练
已经有5人回复
-
欢迎发来filecode的Mz6后的代码验证其规律
已经有102人回复
-
时间戳又变了8-15
已经有26人回复
-
今天维护系统维护 祝所有人 高中
已经有9人回复
-
哪位老哥知道今年的国自然具体哪一天放榜？
已经有16人回复
-
2027广东省杰青
已经有8人回复
-
快农历七夕节了，轻松一下，男人悄悄话，女施主请不要进来。
已经有5人回复
-
投稿咨询
已经有5人回复
-
时间戳变了，能看出什么问题？
已经有6人回复
» 本主题相关商家推荐: (我也要在这里推广)
zjuer
至尊木虫 (著名写手)
- 1ST强帖: 2
- 应助: 4 (幼儿园)
- 贵宾: 0.02
- 金币: 12608.4
- 散金: 2485
- 红花: 8
- 帖子: 1912
- 在线: 1652小时
- 虫号: 307933
- 注册: 2006-12-17
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
3楼2008-05-27 08:17:53
madonion
金虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 589.4
- 帖子: 307
- 在线: 26.3小时
- 虫号: 251164
- 注册: 2006-05-14
- 性别: GG
- 专业: 化学反应工程
★ ★
lei0736(金币+2,VIP+0):谢谢
lei0736(金币+2,VIP+0):谢谢
|
这一段来自dmol帮助文件，希望对你有用 Performance tips DMol3 uses a localized numeric basis set and very efficient density fitting technique, making the code particularly suitable for performing accurate DFT calculations for extended molecular, solid, and surface systems. Better computational performance can be achieved using the following guidelines: If the system has low symmetry, e.g., Cs or C2, it is better to perform calculations without symmetry (C1). Use a small confinement on the atomic basis set by choosing Medium, or even Coarse, quality. In the case of structure optimization, it may be better to maintain a Fine numerical integration grid, use Medium SCF tolerance, and use Coarse orbital cutoff quality, initially. After the structure is converged, only a few cycles may be needed to converge the structure with a better orbital cutoff quality. Real space cutoff can be set as low as 2.5 Å for Coarse quality calculations, typically without a significant loss in total or binding energy. The performance gain is particularly significant for solid calculations with k-points. Using too small a cutoff value may cause a failure to converge. Slow SCF convergence may become a bottleneck for systems that have degenerate levels close to the Fermi level. Typically, these are systems including metal atoms or systems in which dissociation processes are being studied. Using the smearing option with a small value for the smearing factor (0.001 Hartree) may be very beneficial here. A potential way to improve convergence for coarse k-point sets without introducing thermal smearing is to switch off the tetrahedra integration algorithm with the defeat_tetrahedra keyword. The performance of geometry optimization calculations may suffer if the system has near-linear bends. Eliminating these bends will typically shorten optimization cycles. You should use sufficiently accurate integration grid and SCF tolerance to calculate accurate gradients for use in optimizations and TS searches. |
2楼2008-05-26 21:11:53
4楼2008-08-11 05:58:05
xiaowandouer
木虫 (正式写手)
- 1ST强帖: 1
- 应助: 12 (小学生)
- 金币: 2019.8
- 散金: 90
- 红花: 2
- 帖子: 945
- 在线: 246.5小时
- 虫号: 446338
- 注册: 2007-10-29
- 专业: 理论和计算化学
5楼2008-08-11 10:17:39
