| 查看: 1428 | 回复: 9 | |||
| 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 | |||
xiao2008zhu银虫 (小有名气)
|
[交流]
【求助】在discover和dmol3模块中如何加电场？
|
||
|
哪位仁兄知道，在MS的discover和dmol3模块中，如何加电场啊？具体怎么操作？谢谢~~ [ Last edited by freshgirl on 2009-6-28 at 21:49 ] |
回复此楼» 猜你喜欢
今年E04面上
已经有20人回复
-
网络举报学术不端成为了男女之间情杀的手段了，真荒唐。。。
已经有3人回复
-
大龄残疾硕士的一点执念
已经有20人回复
-
2026年面上项目中了，2A+B, 会评顺利通过
已经有12人回复
-
Suzuki偶联中硼酸酯原料掉下的硼酸酯是否可以自身偶联，生成B2Pin2杂质
已经有3人回复
-
刑法学论文投稿求助
已经有5人回复
-
Journal of Environmental Chemical Engineering
已经有3人回复
-
最后一年，祈求好运
已经有3人回复
-
风电环氧领域
已经有3人回复
★ ★ ★
lei0736(金币+3,VIP+0):谢谢
lei0736(金币+3,VIP+0):谢谢
|
discover中加电场的方法，没试过，跟大家分享 with Discover, in this case you can run for periodic structures, but here also you have to write the script in the input file through BTCL. Please find the attached BTCL script to get this done. BTCL script for the external electric field: begin Electric_Field 298 0 0 1 1e+007 1e+009 3 1000 50 100 1 0 dynamics time = 10000 execute frequency = 1000 command = {print archive} efield_off Explanation as they appeared in the command line of electric field Electric_Field Temperature Field Component X(0) Y(0) Z (1) Initial field 1e+007 V/m Final Field 1e+009 Specify the total number of poling stages. Default = 3. Specify the duration of the NVT simulations for each stage, in femtoseconds. Default = 1000.0 fs. Specify the number of times polarization is calculated during a stage. Polarization is also calculated before and after each stage. Default = 50. Specify the interval, in femtoseconds, over which to compute properties (for example, polarization) at the end of a stage. Default = 100 fs. |
9楼2008-04-18 17:15:07
xiao2008zhu
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1187.7
- 散金: 33
- 红花: 2
- 帖子: 224
- 在线: 61.2小时
- 虫号: 524880
- 注册: 2008-03-14
- 专业: 电气绝缘材料
2楼2008-04-17 11:24:13
3楼2008-04-17 14:36:07
xiao2008zhu
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1187.7
- 散金: 33
- 红花: 2
- 帖子: 224
- 在线: 61.2小时
- 虫号: 524880
- 注册: 2008-03-14
- 专业: 电气绝缘材料
4楼2008-04-17 14:50:09