Recent Posts

1

General Questions and Answers / Re: TubeWrapper addon zip file

« Last post by Anders Blom on September 13, 2024, 23:32 »

Such old versions are not supported anymore, so it might not even be a firewall issue. Even internally it's hard to find the exact plugin for that version. Attached is the one for 2020.03, that was the oldest I could locate; maybe it works in the older 2018 version too, but no guarantees.

2

General Questions and Answers / Re: Discrepancy in bulk and device transmission

« Last post by Anders Blom on September 13, 2024, 23:18 »

Yes, this makes sense. I had thought the bulk transmission did not need repetitions in C anymore, but it appears I was wrong. It looks like your value 2.16 is half of the device result, did you expect that (repeated 2x in transverse plane?).

3

General Questions and Answers / Re: Help with Choosing Quantum Numbers for MPSH Eigenstates

« Last post by Jahanzaib on September 13, 2024, 23:12 »

Many thanks - I got the your point.

4

General Questions and Answers / Re: Bias direction for different electrodes

« Last post by Anders Blom on September 13, 2024, 21:34 »

There is no bug, so you can trust the outcome. It's also impossible for the current to run "backwards", the magnitude may change with many factors, but the direction is only controlled by the bias.

5

General Questions and Answers / Re: Help with Choosing Quantum Numbers for MPSH Eigenstates

« Last post by Anders Blom on September 13, 2024, 21:33 »

The selection in the screenshot is used to indicate where the Fermi level is - you can see that 14 is occupied and 15 not, so 14 is HOMO and 15 is LUMO. That makes these states interesting to investigate further, in this case at least.

6

General Questions and Answers / TubeWrapper addon zip file

« Last post by beauyy on September 13, 2024, 15:38 »

Dear all,

I cannot download TubeWrapper functionality from addon manager, as our university set a firewall. I am using QuantumATK 2018.06-SP1-1. Is there anyone can share the .zip file of this functionality? 

Thanks very much.

7

General Questions and Answers / Re: Bias direction for different electrodes

« Last post by lohy on September 13, 2024, 10:38 »

Thank you, I can see that when I do as you say it follow the convention.

I am working with a rectifying molecule, so it matters which electrode I choose as the source. So the question is whether I can "trust" the transmissions and IV curve (is the transmission spectrum at e.g. -0.5V correct or is this actually 0.5V) when I use the left electrode as the source when it does not follow the convention? Or can I do something different so it works? 

8

Installation and License Questions / Re: QATK2024.09 glibc version for older systems

« Last post by janusz on September 13, 2024, 07:57 »

Thank you for reply and the hints.

9

General Questions and Answers / Re: Discrepancy in bulk and device transmission

« Last post by pshinyeong on September 13, 2024, 07:18 »

Hello, I have tried several methods to match the results between bulk and device transmission.

Increasing the number of energy point for calculation for both bulk and device have almost no effect in transmission result.

Increasing the extended electrode size for device configuration from 8.8Å to 13.2Å very slightly increases the device transmission from 2.1552 to 2.1641 (I assume this value will converge when increasing the extended elecrode size)

Repeating the bulk configuration x2 in the c direction (transport direction) changes bulk transmission from 4.94 to 2.1667, further repeating it to x3 result in 2.1665.

So repeating the bulk configuration in the transport direction solved the issue. Thank you for your suggestions!

10

General Questions and Answers / output the single-ion anisotropies and anisotropic exchange constants

« Last post by beauyy on September 12, 2024, 09:37 »

Dear all,

I am still using QuantumATK 2018. I need to calculate the Curie temperature of some 1D and 2D ferromagnetic materials. According to the Heisenberg model, the anisotropies and anisotropic exchange constants need to be provided. Is there any .py script that can output all these results with DFT+U?

Thanks.