QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: evansjc on August 21, 2025, 01:12

Title: Issues with AdaptiveDampingFactor in X-2025.06 version
Post by: evansjc on August 21, 2025, 01:12

Hello,

I tried setting the damping factor of my LCAO calculator to AdaptiveDampingFactor as shown below.

iteration_control_parameters = IterationControlParameters(
    max_steps=200, damping_factor=AdaptiveDampingFactor
)

However, when I try to tun the script, AdaptiveDampingFactor does not seem to be recognized. I get the error below.

NL.ComputerScienceUtilities.Exceptions.NLValueError: The damping factor given to IterationControlParameters must be a floating value - e.g. 0.3 or 1e-6
NL.ComputerScienceUtilities.Exceptions.NLValueError: The damping factor given to IterationControlParameters must be a floating value - e.g. 0.3 or 1e-6

Is AdaptiveDampingFactor not supported anymore?

I would appreciate any suggestions on how to deal with this issue.

Thank you!

Title: Re: Issues with AdaptiveDampingFactor in X-2025.06 version
Post by: AsifShah on August 21, 2025, 18:32

Hi, Why would you choose it as adaptive instead of default 0.1 or below?
Incase you are facing convergence issues try it as 0.01

Title: Re: Issues with AdaptiveDampingFactor in X-2025.06 version
Post by: evansjc on August 25, 2025, 21:01

I am facing convergence issues. I will try 0.01 and see if that helps.

Thanks!

Title: Re: Issues with AdaptiveDampingFactor in X-2025.06 version
Post by: AsifShah on August 26, 2025, 14:27

If 0.01 also gives convergence issues.. try 0.01 or 0.02 with history steps reduced 12