Messages

1

General Questions and Answers / Re: QuantumATK Builder crashes

« on: April 23, 2021, 14:52 »

Thanks for the reply. I already did that, however, it didn't fix the problem. Nevertheless, it worked again fine the next day :-), so I assume it was an issue with some update on my machine?!

Best, Markus

2

General Questions and Answers / QuantumATK Builder crashes

« on: April 20, 2021, 20:08 »

Hi all,

unfortunately, I encounter an issue with the builder. Up to now everything worked fine, however, starting from today when I try to open the Builder, QuantumATK starts to hang and doesn't react anymore. Below you can see the error message I get. This doesn't happen when opening other tools, e.g. scripter and so on. I would really appreciate some help here.

Best, Markus

3

General Questions and Answers / DFT-D3 correction

« on: March 21, 2021, 12:53 »

Hi all,

I have an interface system between gold and hBN that requires a VdW correction, such as the DFT-D3 scheme. However, the D3 scheme seems to (notably) overestimate the distance in the Au "bulk" system (even with the BSSE correction). Is there a way to exclude the VdW correction for certain atom kinds or pairs, such as between the Au atoms? Or is there maybe another way to fix this issue?

Best regards,
Markus