| 查看: 1460 | 回复: 4 | |||
| 当前主题已经存档。 | |||
wuli8荣誉版主 (知名作家)
…………
|
[交流]
【求助】怎么用ms计算差分电荷密度？
|
||
|
【求助】怎么用ms计算差分电荷密度？ 恳请高手指点！！！  |
回复此楼» 猜你喜欢
一志愿西安交通大学材料工程专业 282分求调剂
已经有11人回复
-
269专硕求调剂
已经有3人回复
-
资源与环境 调剂申请(333分)
已经有3人回复
-
材料求调剂
已经有5人回复
-
354求调剂
已经有9人回复
-
化学工程321分求调剂
已经有22人回复
-
考研调剂
已经有3人回复
-
326求调剂
已经有8人回复
-
333求调剂
已经有7人回复
-
一志愿东华大学控制学硕320求调剂
已经有3人回复
2楼2008-03-20 22:10:44
wuli8
荣誉版主 (知名作家)
…………
- 1ST强帖: 2
- 应助: 35 (小学生)
- 贵宾: 12.924
- 金币: 20190.4
- 散金: 15888
- 红花: 88
- 沙发: 4
- 帖子: 7840
- 在线: 1114.6小时
- 虫号: 465889
- 注册: 2007-11-23
- 专业: 物理学I
- 管辖: 计算模拟
3楼2008-03-20 22:15:49
4楼2008-03-20 22:29:52
buble
金虫 (著名写手)
- 应助: 1 (幼儿园)
- 金币: 3126.6
- 散金: 10
- 红花: 14
- 帖子: 1301
- 在线: 943.6小时
- 虫号: 467890
- 注册: 2007-11-27
- 性别: MM
- 专业: 金属功能材料
★ ★ ★ ★
lei0736(金币+2,VIP+0):多谢啦
zzgyb(金币+2,VIP+0):谢谢您的参与，欢迎您常来计算模拟版！
lei0736(金币+2,VIP+0):多谢啦
zzgyb(金币+2,VIP+0):谢谢您的参与，欢迎您常来计算模拟版！
|
To perform an electron density difference analysis 1.Choose Modules | CASTEP | Calculation from the menu bar to open the CASTEP Calculation dialog. 2.Select the Properties tab. 3.Check the Electron density difference checkbox on the properties list. 4.Use the radio buttons to select the appropriate type of density difference to be created. When density difference with respect to sets of atoms is requested, it is necessary to create at least one set of atoms in the model. There is a naming convention for sets that are taken into account: they should have "DensityDifference" as part of the set name. In order to create the sets: 1.Choose Edit | Edit Sets from the menu bar. 2.Make sure that the correct 3D structure document is active. 3.Select the atoms that will constitute the first set. 4.Press the New... button to create a new set. 5.Give the set a name, e.g., DensityDifference1 6.Repeat the above steps to create further sets if required. |
5楼2008-03-21 08:12:40
