Messages

1

General Questions and Answers / Re: Setting the electronic temperature

« on: July 27, 2020, 10:39 »

Dear Petr,

Thank you very much for your reply!

2

General Questions and Answers / Re: Job Manager won't work

« on: July 23, 2020, 13:45 »

Dear mjavana,

I once had a similar problem. The job manager would not open anymore and there appeared an error message stating "list index out of range". In another forum discussion I read that this could be related to a corrupted file of the Job manager. The job manager stores the job list and some related information in a file.

If you navigate to your folder on the linux system, you should find a hidden folder called .vnl. In this folder, the job manager places an hdf5 file called Jobs_2019.12.hdf5 in my case. Of course, it might be named different, if you use a different version of QuantumATK. Deleting this file has solved my problem. The job list was deleted then and the Job manager could be opened again. I recommend you to rename the file or moving it somewhere else, before you delete it. Maybe, this will solve your problem.

Best Regards

3

General Questions and Answers / Setting the electronic temperature

« on: July 23, 2020, 13:38 »

Dear community,

I am currently dealing with the case study "Modeling metal-semiconductor contacts: the Ag-SI interface". I am using QuantumATK 2019 Q-2019.12. On the website, where the case study is presented, it is said that when using QuantumATK 2017.2 or higher, I would have to explicitly set the electronic temperature to T = 300 K. However, the problem is that I do not know where to set this temperature. I have read in other forum discussions that the broadening in the numerical accuracy parameters of the calculator does not refer to the real temperature of the device, but that it is regarded more as a convergence assistance parameter. I also tried setting this parameter to 300 K, but still I do not get at all similar results to the ones presented on the website.

Probably, this is a very simple question, but can anyone please help me, where I can set this "electronic temperature", as it is called in the case study?

Thanks in advance!

4

Links to Resources and Publications / Re: Creating a metal-organic interface

« on: June 19, 2020, 10:54 »

Thank you very much for your quick answer! Unfortunately, even if I check the link you attached, I don't find the tutorial regarding the Au-Pentacene interface. It seems to me that this tutorial has some kind of been deleted. Would you please tell me, where exactely I can find the tutorial? To be more precise: In the Youtube Video https://www.youtube.com/watch?v=YjB6s9Shd6U this tutorial is announced, but I could not find it.

Thanks in advance!

5

Links to Resources and Publications / Creating a metal-organic interface

« on: June 19, 2020, 08:13 »

Hi everybody,

I have just started dealing with QuantumATK and I have tried to create a metal-organic interface. On Youtube, I found some tutorial videos by QuantumWise and in one of them, the creation of a pentacene molecule is shown. In this video, it is announced that a tutorial on how to create metal-organic interfaces would be released. However, I could not find such a tutorial, neither on Youtube nor on the QuantumATK website. In this forum, I read some entries in which the useres refer to this tutorial, but I cannot find it. Does anybody know, whether this tutorial has been removed from the website? Can I find it anywhere?

Looking forward to your help!

Best Regards,
Jakob