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小木虫论坛-学术科研互动平台 » 计算模拟区 » 分子模拟 » MS » 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?
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qdykswang

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[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?
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1楼 2013-11-17 08:20:52
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qdykswang

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上述纯属纸上谈兵,昨天我人为停止了几何优化与频率计算,再按照上述方法续算,结果发现并没有接着算,还是重新从头算,谁有这方面的经验请分享一下,多谢!!!
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5楼2013-11-19 06:15:20
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qdykswang

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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.
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2楼2013-11-17 21:41:39
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qdykswang

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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).
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3楼2013-11-17 21:56:16
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qdykswang

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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.
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4楼2013-11-17 22:00:56
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