Messages

421

General Questions and Answers / Re: How to restar the calculation because of exceeding walktime?

« on: March 22, 2016, 14:58 »

I do not see the checkpoint file in any of the folders, so I am not sure exactly where you have it? With the path you use in your script, it must be in the same folder as your script.

Also, I believe you need to set the initial state explicitly after line 620, as shown in this tutorial: http://www.quantumwise.com/publications/tutorials/item/502-restarting-stopped-calculations

422

General Questions and Answers / Re: How to restar the calculation because of exceeding walktime?

« on: March 22, 2016, 14:34 »

Please also provide the script, as you need to point to the specific location of the file.

423

General Questions and Answers / Re: How to restar the calculation because of exceeding walktime?

« on: March 22, 2016, 09:50 »

If you have moved the checkpoint file into a regular directory, and changed your script accordingly, your calculation should start from the checkpoint. However, to be certain, you should (always) inspect the output files.

424

Scripts, Tutorials and Applications / Re: incommensurate interface

« on: March 16, 2016, 13:07 »

As far as I can see, there is quite a big difference between the two friction values, so how far off is your value? They specifically state that there are several ways to construct the incommensurate cell, so maybe yours is simply one of the others, resulting in a some deviation from their stated friction value?

Which crystal structure have you used for Sb? Have you verified that it is the same as used in the paper?

425

Scripts, Tutorials and Applications / Re: incommensurate interface

« on: March 16, 2016, 10:19 »

Dear Ipek

Your configuration certainly satisfies the periodic boundary conditions, so yes, I would say that you can do reasonable calculations with this system. In my experience, incommensurate has mostly been used as a negative, describing an interface where the two surfaces do not match under equilibrium conditions. However, if you need to verify that it satisfies a specific set of conditions, please provide a reference.

426

Scripts, Tutorials and Applications / Re: incommensurate interface

« on: March 15, 2016, 15:51 »

The problem with incommensurate systems is that it is, in general, very difficult to have both materials in their equilibrium structure, while also having periodic boundary conditions. What you describe sounds reasonable, but if you could please provide some more information on exactly what you would like to do, we can be of more help to you.

427

General Questions and Answers / Re: Electron Affinity/ Ionization Energy of Isolated Benzene

« on: March 1, 2016, 09:13 »

This question is about section 2 in the tutorial "Benzene Single-Electron Transistor" http://quantumwise.com/documents/tutorials/latest/BenzeneSET/index.html/index.html

In order to get the same numbers as shown in the tutorial, you need to set the Poisson Solver to Multigrid and the boundary conditions to Multipole. I realized yesterday that this is not shown explicitly in the tutorial, and we will add it when it is next updated.