Messages

1

General Questions and Answers / Re: Recommended approach to generate an interface between two amorphous materials

« on: October 20, 2025, 20:35 »

Hi Anders,

Great! I will try this. Thank you so much for your help!

2

General Questions and Answers / Recommended approach to generate an interface between two amorphous materials

« on: October 1, 2025, 22:08 »

Hello,
Hi,

I would like to know what the recommended approach is with the most recent update to build an interface between two arbitrary amorphous materials. Is the best approach still to train an MTP that can handle both amorphous materials as well as the interface? Is it better to use a newer neural-network-based universal potential instead of training an MTP? If neural-network-based potentials are recommended, then should they be fined tuned to the specific interfaces we are considering? Also, once the specific potential has been chosen or trained, how do we go about building the interface that will be then be analyzed? Is there a builder tool that is recommended? The builder tool seems to be mostly oriented to creating interfaces between crystals.

I would appreciate any recommendations. Thank you!

3

General Questions and Answers / Best Practices to Calculate Electron Affinity of Oxides

« on: September 26, 2025, 23:33 »

Hello,
I am trying to follow a procedure similar to the one outlined here (https://docs.quantumatk.com/tutorials/work_function_ag_100/work_function_ag_100.html) to calculate the electron affinity of oxides (like HfO2). However, I am unable to obtain a value that matches the experimental quantity. I generated the slab and set up the boundary conditions as described in the tutorial. I am using hybrid functionals and the LCAO calculator to obtain realistic band gaps. However, the value I am obtaining diverges significantly from the experimental value. I tried increasing the number of k-points and the basis set size but saw no significant difference in the answer. Is there anything that I should be particularly careful with when following this process with a material like HfO2? Are there any best practices for cleaving the surface and setting up ghost atoms? Are there any calculator settings that I should be particularly careful with?

I would appreciate any suggestions. Thanks!

4

General Questions and Answers / Re: Kerker Preconditioner for LCAO DFT calculations in X-2025.06

« on: September 19, 2025, 22:10 »

Hi Anders, I see. Thank you for your help!

5

General Questions and Answers / Re: Use cases of ChargedPointDefect vs. ChargedPointDefectConfiguration

« on: September 19, 2025, 22:10 »

Hi Anders, great thank you for letting me know!

6

General Questions and Answers / Use cases of ChargedPointDefect vs. ChargedPointDefectConfiguration

« on: August 27, 2025, 23:55 »

Hi,

I am planning to study defects like vacancies and hydrogen interstitials. I would like to know what the main differences are between an approach based on the ChargedPointDefect object and an approached based on the ChargedPointDefectConfiguration object. Is one recommended over the other based on the specifics of the problem? Is one more general? Is it mostly that ChargedPointDefectConfiguration can more easily act on a set of defects rather than a single defect or a defect cluster?

Thank you for your help!

7

General Questions and Answers / Re: Issues with AdaptiveDampingFactor in X-2025.06 version

« on: August 25, 2025, 21:01 »

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

Thanks!

8

General Questions and Answers / Issues with AdaptiveDampingFactor in X-2025.06 version

« 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!

9

General Questions and Answers / Kerker Preconditioner for LCAO DFT calculations in X-2025.06

« on: August 21, 2025, 00:25 »

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!

10

General Questions and Answers / Re: High-K Metal Gate Stack Doping Results in 2021 Webinar

« on: July 22, 2025, 23:04 »

Hi Anders,

I just wanted to follow up on the summary/tutorial you mentioned. Have there been any updates on that? Thank you again for your help! I really appreciate it. 

11

General Questions and Answers / Re: Analyzing Interface Dipoles

« on: June 19, 2025, 21:54 »

Hi Anders,

Great! I will take a look. Thank you!

12

General Questions and Answers / Re: High-K Metal Gate Stack Doping Results in 2021 Webinar

« on: June 19, 2025, 21:51 »

Hi Anders,

Great! Thank you so much! I look forward to hearing back from you .

13

General Questions and Answers / Analyzing Interface Dipoles

« on: June 13, 2025, 23:08 »

Hello,

I am trying to gather as much information as I can on the interface dipole formed between two materials (dielectric/dielectric or dielectric/semiconductor). Are there any analyses or calculations that would be recommended to gain as much information as possible about the magnitude and direction of the dipole? I am trying to understand how this dipole changes when the interfacing materials are changed.

Thank you!

14

General Questions and Answers / High-K Metal Gate Stack Doping Results in 2021 Webinar

« on: June 13, 2025, 22:53 »

Hello,

I was looking through past webinars and I saw this figure (attached) in the 2021 webinar titled "Atomistic Simulations of Defects & Dopants with QuantumATK" at the 11:00 minute mark. What is this figure referencing? Are these internal QuantumATK results or are they results from a paper? Are the methods used to obtain these results detailed anywhere? I would appreciate any information on this.

Thank you!

15

General Questions and Answers / Re: MTP Transferability to Varying Stoichiometries

« on: June 11, 2025, 00:13 »

Hi Anders,

Great! Thank you!