| 查看: 3994 | 回复: 10 | |||||
| 本帖产生 1 个 1ST强帖 ，点击这里进行查看 | |||||
| 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 | |||||
[求助]
请教有关DMOL3的设置问题
|
|||||
|
1. 用dmol3优化晶胞，想使晶胞的 xyz 轴夹角始终不变该怎么设置呢？help 里面说dmol不支持lattice parameters的固定啊！之前发现“use symmetry”打上勾可以保持xyz夹角不变，现在想请教大家如果不使用对称性，还有其他办法实现整个胞的夹角不变吗？ 2. 关于dmol3加电场的问题。一般建立模型后直接run是不是默认没有电场？为什么和我 save files 之后加electric_field 0 0 0 算出来的总能不一样呢？想不通啊！ 真诚请教有经验的虫友们，先谢谢大家了！  |
回复此楼» 收录本帖的淘帖专辑推荐
 Materials Modeling | Graphene | DFT加电场 |
» 猜你喜欢
0857调剂
已经有5人回复
-
欢迎采矿、地质、岩土、计算机、人工智能等专业的同学报考
已经有5人回复
-
279求调剂
已经有4人回复
-
284求调剂
已经有8人回复
-
材料复试调剂
已经有4人回复
-
本子写完了，给DS兄弟看了，得了92分
已经有7人回复
-
求调剂
已经有6人回复
-
材料学硕318求调剂
已经有13人回复
-
一志愿郑大材料学硕298分，求调剂
已经有5人回复
-
材料化工调剂
已经有13人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 有关MS模拟溶剂条件下的吸附问题
已经有7人回复
- 有关频率的问题
已经有5人回复
- 【求助】DMol3 Vibrational Analysis 请教
已经有9人回复
- 【求助】用MS中CASTP模块优化TiO2的101面，计算失败问题
已经有19人回复
- 【求助】MS5.0中Dmol3计算频率问题
已经有21人回复
- 【求助】请教下 Dmol3 下关于在溶剂里催化问题！
已经有3人回复
WJ-MS
新虫 (小有名气)
- 应助: 2 (幼儿园)
- 金币: 1559.2
- 散金: 100
- 帖子: 194
- 在线: 92.5小时
- 虫号: 1697144
- 注册: 2012-03-17
- 性别: MM
- 专业: 凝聚态物性I:结构、力学和
9楼2012-05-07 10:31:32
uuv2010
荣誉版主 (职业作家)
- 1ST强帖: 6
- 应助: 160 (高中生)
- 贵宾: 3.14
- 金币: 3679.7
- 散金: 5802
- 红花: 79
- 沙发: 35
- 帖子: 4560
- 在线: 915.2小时
- 虫号: 966216
- 注册: 2010-03-09
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
- 管辖: 第一性原理
yuhuashi12楼2011-07-03 20:02:32
3楼2011-07-03 21:35:13
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
【答案】应助回帖
★ ★ ★
mazuju028(金币+3, 1ST强帖+1): 谢谢交流 2011-07-03 22:49:35
yuhuashi1(金币+10): 非常感谢您的耐心回复！受益匪浅！谢谢~O(∩_∩)O~ 2011-07-04 11:02:15
mazuju028(金币+3, 1ST强帖+1): 谢谢交流 2011-07-03 22:49:35
yuhuashi1(金币+10): 非常感谢您的耐心回复！受益匪浅！谢谢~O(∩_∩)O~ 2011-07-04 11:02:15
|
Opt_Constraint Purpose The lines following the Opt_Constraint keyword define constrained internal coordinates (bonds, angles, torsions) in molecules or solids. These internals are held fixed at the values of the initial structure. Syntax Opt_Constraint constraint specifications ... blank line Description For molecular structures the format is: Opt_Constraint i j k l where the integers i, j, k, and l correspond to the numbers of the atoms in the .car file. The following designations are used: i j 0 0: constrain the bond between atoms i and j i j k 0: constrain the angle formed by atoms i, j, and k i j k l: constrain the torsion formed by all 4 atoms. For periodic structures the format is: i ia ib ic j ja jb jc k ka kb kc l la lb lc where i,j,k,l have the same meaning as for molecules, and ia ib ic, etc. indicate which unit cell contains the atom. These constraints are added automatically when you run via the Materials Studio user interface. Use the Constraints option on the Modify menu to define constraints via the interfaces. Example In a molecule to freeze the bond between atoms 5 and 6, the bond between atoms 7 and 8, and the torsion 4-5-6-7 the input is: Opt_constraint 5 6 0 0 7 8 0 0 4 5 6 7 In a periodic structure, to constrain the bond between atoms 1 and 2 in the same unit cell: Opt_constraint 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 In a periodic structure, to constrain the bond between atom 3 in one unit cell and the periodic image of atom 4 one cell in the "a" direction: Opt_constraint 3 0 0 0 4 1 0 0 0 0 0 0 0 0 0 0 To include a second constraint in the above example use: Opt_constraint 3 0 0 0 4 1 0 0 0 0 0 0 0 0 0 0 2 -1 0 0 3 0 0 0 4 0 1 0 0 0 0 0 This constrains the angle, including the periodic image of atom 2 in the cell in the "-a" direction, atom number 3 in the reference cell, and the periodic image of atom number 4 in the "+b" direction. 将构XYZ三边的四个原子的相互角度固定可能实现你的目的。 2、加电场需要手动加关键词 electric_field Purpose The electric_field keyword allows you to specify the value of the external electric field used in the calculation. The field is described in terms of three cartesian components. Syntax electric_field value_in_X value_in_Y value_in_Z command keyword values default meaning electric_field real real real 0.0 0.0 0.0 The x, y and z components of the electric field applied to the system. Example This example is for electric field with strength 0.05 a.u. applied in the Z direction only: electric_field 0.000 0.000 0.0500 |
» 本帖已获得的红花（最新10朵）
4楼2011-07-03 22:36:08
