| 查看: 2585 | 回复: 5 | |||
[交流]
MATERIAL STUDIO 6.0 DMOL3 模拟计算如何利用上次优化好的结果算其它性质?
|
| MATERIAL STUDIO 6.0 DMOL3 模拟计算如何利用上次优化好的结构结果算其它性质? |
回复此楼» 猜你喜欢
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有3人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8O.55.1.O.5.4,科目齐全,可+急
已经有5人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有7人回复
-
上海工程技术大学 激光智能制造课题组 2027级博士研究生招生
已经有6人回复
-
课题组招2027级博士 上海工程技术大学 激光智能制造方向
已经有6人回复
-
现代”学阀”该如何界定
已经有14人回复
-
师弟论文见刊大半年才想起来申请专利，还能抢救一下吗？
已经有4人回复
-
有机合成以后会不会被AI改变？做科研的虫友怎么看
已经有8人回复
-
我的奶奶
已经有3人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- Material studio Dmol3 优化结构和 Gaussian09 NMR 计算
已经有9人回复
- Material Studio 优化结构时不出结果
已经有16人回复
- 请教，关于Dmol3，如何在优化好的结构中计算能量和频率
已经有4人回复
- MS6.1用DMOL3计算，加上周期性后，没有能量文件，求高手哇！
已经有20人回复
- Dmol3计算周期性体系振动频率时k点的设置问题
已经有3人回复
- 向各位大神请教Material Studio怎么连接服务器进行极计算？
已经有10人回复
- Material studio 构建晶体更改原子问题
已经有6人回复
- DMOL3过渡态计算中多反应物初始结构的设置
已经有5人回复
- material studio5.0，不能安装在E5-2680的双路服务器上，求大神解答
已经有12人回复
- material studio DPD模块 模拟结果的RDF分析
已经有18人回复
- 请教学习高斯，material studio软件学习的相关书籍
已经有9人回复
- 【求助】material studio的discover模块（compass 力场）计算缺少某个特殊键的参数，�
已经有7人回复
- 【求助】Material Studio中氢键计算的问题
已经有16人回复
» 抢金币啦！回帖就可以得到:
-
坐标无锡，诚征女友
+3/961
-
2026年材料结构与力学性能国际会议（MSMP 2026
+1/903
-
2026年物理学、化学与数据分析国际会议 (PCDA 2026)
+1/884
-
2027年航天航空、材料与人工智能国际会议（AMAI 2027）
+1/861
-
2027年电气工程、自动化与应用工程国际会议（EEAE 2027）
+1/842
-
2027年生物医学、农业与可持续发展国际会议（BASD 2027）
+1/819
-
2027年计算机视觉、设计与非遗文化传播国际会议（CVDC 2027）
+1/794
-
暨南大学赵宇亮院士团队招聘博士后（计算化学/分子模拟/AI）
+1/100
-
暨南大学赵宇亮院士团队招聘博士后（计算化学/分子模拟/AI）
+1/100
-
暨南大学赵宇亮院士团队招聘博士后（计算化学/分子模拟/AI）
+1/100
-
暨南大学赵宇亮院士团队招聘博士后（计算化学/分子模拟/AI）
+1/100
-
石河子大学能源与材料学院李航副教授课题组招收硕、博士
+1/98
-
南科大薛亚辉课题组诚聘离子输运、二维材料、原子力显微镜等方向“快响行动”博士生
+1/77
-
澳门大学孙鹏展博士课题组招收全奖博士研究生1名
+2/74
-
南方科技大学力航系急招收纳米材料、力学、机械等方向推免硕士研究生两名
+1/73
-
废油资源化教育部工程中心 诚聘催化方向特聘研究员
+1/10
-
大湾区大学姚瑶课题组2027届博士生招生 （与中山大学联合培养）
+1/6
-
香港大学智能制造实验室招收27年春秋季入学全奖博士和硕士研究生
+1/5
-
澳门大学光电方向招收博士研究生
+1/5
-
宠物医疗技术专业教师招聘
+1/3
|
自己学习了一下help文件: Restarting with the SCF coefficients When a molecular DMol3 calculation completes, two files (<rootname>.tpvec and <rootname>.tpotl) containing the MO coefficients and SCF eigenvectors are returned and placed in the results folder for the calculation. (For periodic DMol3 jobs, instead of .tpvec, a .tpdensk file is used.) The file is hidden, so you will not see it in the Project Explorer. Using this file to start a subsequent SCF calculation will reduce the number of iterations needed to reach convergence. Whenever the .tpvec (or .tpdensk) and .tpotl files are present, they will be uploaded to the server, but they will not be read unless you instruct DMol3 to do so. To submit a DMol3 job that makes use of these files, perform the following steps: Choose Modules | DMol3 | Calculation from the menu bar to display the DMol3 Calculation dialog. Open the results folder for the completed DMol3 job in the Project Explorer. Open the .input file in the text editor by double-clicking on it. Add the line scf_restart on anywhere in the input file. Click the Files... button to open the DMol3 Job Files dialog. Click the Run Files button. If prompted to save the file, choose Yes. |
2楼2013-11-17 21:41:39
|
上面是说如何利用上次SCF跌代的结果继续进行跌代计算,即在input文件的任何地方添加"scf_restart on"语句,下面是如何接上次计算继续进行结构优化和过渡态寻找: Restarting with the Hessian You can use a Hessian to restart a geometry minimization or TS search. When running through Materials Studio, it is not necessary to have an explicit .hessian file once a Hessian has been loaded into the model. You can obtain a starting Hessian from several sources as described in Importing a Hessian file. To use a Hessian in a geometry optimization or transition state optimization Load the Hessian data. If you have generated a Hessian using Materials Studio, then the data are automatically loaded for you upon job completion. If you need to load a .hessian file generated outside Materials Studio, use the Edit | Insert From... command on the menu bar. Choose Modules | DMol3 | Calculation from the menu bar to display the DMol3 Calculation dialog. Set the Task to Geometry Optimization or TS Optimization. If you are performing a geometry optimization, click the More... button to open the DMol3 Geometry Optimization dialog and check the Use starting Hessian checkbox. If you are performing a TS optimization, a starting Hessian is required, so there is no option to specify this. Click the Run button. 意思是说要调用上次计算得到的hessian文件(注意.hessian文件是隐藏文件). |
3楼2013-11-17 21:56:16
|
下面是如何继续进行频率计算: Restarting a frequency calculation or Hessian evaluation DMol3 evaluates a Hessian by finite-difference of analytic gradients. This means that each atom in the system must be displaced in each Cartesian direction (including positive and negative directions). As each displacement is made, the gradient is written to a file called <rootname>.hesswk. If the Hessian evaluation is interrupted, this file may be used to restart the calculation. Note: If the frequency calculation that has been interrupted was a continuation of a Geometry Optimization task, then you must delete the .hessian file left behind in the job folder by the geometry optimization before you restart the run. Like the .tpvec file, the .hesswk file is returned to the project folder, but hidden. Whenever the .hesswk file is present, it will be uploaded to the server, but it will not be read unless you instruct DMol3 to do so. To submit a DMol3 job that makes use of the .hesswk file Choose Modules | DMol3 | Calculation from the menu bar to display the DMol3 Calculation dialog. Open the results folder for the completed DMol3 job in the Project Explorer. Open the .input file in the text editor by double-clicking on it. Add the line vibration_restart on anywhere in the input file. Click the Files... button to open the DMol3 Job Files dialog. Click the Run Files button. If prompted to save the file, choose Yes. |
4楼2013-11-17 22:00:56
5楼2013-11-19 06:15:20
6楼2013-11-19 07:47:01