Author Topic: Kerker Preconditioner for LCAO DFT calculations in X-2025.06  (Read 67909 times)

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Offline evansjc

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Hello,

I recently updated to the most recent version of QuantumATK. I am running into an issue when I try to enable the Kerker preconditioner in my LCAO calculator settings from the GUI. The Preconditioner type menu appears completely greyed out and I am unable to change it from "off". This is not the case if I try to change the preconditioner settings for a PlaneWaveCalculator. For PlaneWave I am able to adjust the preconditioner settings without issues. I was able to change the preconditioner settings in the 2024 version for LCAO calculators. Please see the screenshots attached.

Did something change between the 2024 and 2025 version that would be causing this? I did try running a script that I had which used Kerker preconditioning with an LCAO calculator on the 2025 version and there were no errors indicating that this was not allowed. Is it better not to use Kerker Preconditioning with LCAO in the 2025 version?

Thank you for your help!

Offline Anders Blom

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Re: Kerker Preconditioner for LCAO DFT calculations in X-2025.06
« Reply #1 on: September 3, 2025, 03:07 »
Don't use the Kerker preconditioner, I have never seen it give any benefits.

Offline evansjc

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Re: Kerker Preconditioner for LCAO DFT calculations in X-2025.06
« Reply #2 on: September 19, 2025, 22:10 »
Hi Anders, I see. Thank you for your help!