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[求助]
请教有关DMOL3的设置问题
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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！  |
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yuhuashi12楼2011-07-03 20:02:32
3楼2011-07-03 21:35:13
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【答案】应助回帖
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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
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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 |
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