QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: pshinyeong on July 12, 2024, 09:39

Title: Is Planewave PAW Spin Orbit Coupling not supported?
Post by: pshinyeong on July 12, 2024, 09:39

I tried running Planewave PAW SOC but the calculation is run without SOC.
Is it because it is not supported?

Thanks

Title: Re: Is Planewave PAW Spin Orbit Coupling not supported?
Post by: filipr on July 12, 2024, 20:09

Planewave PAW supports SOC. Can you share the script you are trying to run?

Title: Re: Is Planewave PAW Spin Orbit Coupling not supported?
Post by: pshinyeong on July 15, 2024, 08:54

Hello,

I went through the script and found out it was my mistake. However though, there seem to be problem in the workflow, whenever PW PAW SOC is selected, the workflow can't be saved and the following error message appears (screenshot attached). 



++
I am using 2023.12 version and I wasn't trying to load workflow from an older version.
The workflow was created within 2023.12 version

Title: Re: Is Planewave PAW Spin Orbit Coupling not supported?
Post by: filipr on August 6, 2024, 11:14

Ok, this has been confirmed to be a bug.

As a workaround until it is fixed I suggest that you don't save the workflow, but instead save it has a script and run the script.