Recent Posts

1

General Questions and Answers / Vacuum convergence for out-of-plane polarization in trilayer WSe₂

« Last post by gayani2025 on September 16, 2026, 04:57 »

Hi everyone,

I am calculating the out-of-plane polarization of trilayer WSe₂ using QuantumATK. I have generated several structures with different relative sliding configurations between the layers, and I would like to determine an appropriate vacuum size for the slab calculations.

To test this, I repeated selected structures using different vacuum thicknesses. However, I found that the calculated out-of-plane polarization is sensitive to the unit-cell height. My understanding is that QuantumATK reports the polarization as a 3D Berry-phase polarization normalized by the full periodic cell volume, including the vacuum region. Therefore, increasing the vacuum changes the reported \(P_z\).

I would like to ask: what is the recommended way to perform a vacuum convergence test for out-of-plane polarization in a 2D/slab system in QuantumATK?


I also checked the relaxed geometry as a function of vacuum size by monitoring the W–W interlayer distances. These distances are mostly stable, suggesting that the geometry is close to vacuum converged, but the polarization-derived quantities still show noticeable vacuum dependence.

Any advice on the correct QuantumATK workflow for vacuum convergence of slab polarization would be greatly appreciated.

Thank you.

2

General Questions and Answers / Different colors for different transmission eigenchannels

« Last post by Jahanzaib on September 13, 2026, 22:01 »

I'm using QuantumATK to plot transmission eigenchannels as isosurfaces.

Problem 1: When I look at the same system but at different energies, the orbital colors are different every time. Why does this happen? I want them to all show the same color. I checked the manual but couldn't find an answer.

Problem 2: Every time, I have to manually adjust the isosurface value to see what the orbital looks like. Is there a way to do this automatically — so it shows the "real" shape of the orbital — instead of me setting the value by hand each time?

3

Scripts, Tutorials and Applications / Re: Connection to server lost during the execution

« Last post by Anders Blom on September 10, 2026, 20:05 »

I know this is an old post, so I hope you didn't have too much trouble with it, but the root cause and solution are fairly obvious here: the network connection between the machine you run on and the license server need to be stable. The software checks this connection periodically, and if it drops, the calculation will terminate.

4

General Questions and Answers / Re: The GPU is not supported

« Last post by Anders Blom on September 10, 2026, 20:01 »

Yep, minimal requirement is A100. Pascal generation is not supported.

5

General Questions and Answers / Re: Publication reference for the ML-DFT Density Predictor

« Last post by Troels-Markussen on September 3, 2026, 08:51 »

Hi,

We don't have a paper reference paper about the ML-DFT capabilities in QuantumATK. Hopefully we will make one soon.
We use a modified version of the DeepDFT code (https://doi.org/10.1038/s41524-022-00863-y) that you may cite in addition to the normal QuantumATK citations.

Best regards,
Troels

6

Scripts, Tutorials and Applications / FET2D Schottky Barrier Error

« Last post by kalam on September 2, 2026, 19:08 »

When I am running parameter extraction code given on the web as example, qatk starts running the code, but at some point during Schottky barrier calculation it shows an error "AttributeError: 'function' object has no attribute 'InterfaceBuilder'". Looks like an internal error. The details is in the attached pdf. Can you please look into the issue? Thanks in advance.

7

General Questions and Answers / Issue in Data Export from ML Model Evaluator

« Last post by Mayookha S Lekshmi on September 1, 2026, 09:07 »

Hi. I had developed an ML model by finetuning the MACE architecture. I want to export the Model Statistics Data in text format. But, the data in text file imported from the scatter plot is obscure and tangled, and hence I am unable to acquire the data points properly. There is no segregation of the different plots (Train Energy, Train Force, Train Stress, Test Energy, Test Force, Test Stress). I had tried to export from each plot too, but the text file didn't show any data at all. The screenshot of the .txt file is attached. The GUI in QuantumATK properly shows the scatter plot. All other plots (error histogram and loss curve) was also successfully exported.
Please suggest some methods to properly extract the data from the scatter plot.

8

General Questions and Answers / Re: Different phase colors for different transmission eigenchannels

« Last post by Jahanzaib on August 29, 2026, 21:45 »

Many thanks for your reply.

Is there any tip or recommended approach for adjusting the transmission eigenstate isovalue to clearly identify which orbitals contribute to the transmission spectrum? Or do we need to adjust the isovalue manually until we obtain a clear representation of the orbital contributions?

9

General Questions and Answers / Re: Publication reference for the ML-DFT Density Predictor

« Last post by yuby on August 27, 2026, 17:19 »

There doesn’t appear to be a published paper specifically describing the QuantumATK Y-2026.03 DensityPredictor yet.

For now, in a paper, the safest approach is to:

Cite the standard QuantumATK software/reference paper.
Cite the Y-2026.03 DensityPredictor documentation.
State that you used the pretrained ML DensityPredictor to generate the initial electron density.

Don’t cite a generic GNN/ML-density paper as the methodology reference unless QuantumATK explicitly identifies it as the basis of their implementation.

10

General Questions and Answers / Re: Different phase colors for different transmission eigenchannels

« Last post by yuby on August 27, 2026, 17:17 »

Yes, it’s normal. Different transmission eigenchannels can have different phase/colour patterns even in the same molecular region.

BlueRed colour = phase → useful for seeing phase/interference, but not for comparing size.
Isosurface = magnitude/amplitude → this is what you want for comparing how spatially spread out the channels are.
Use the same isovalue for both channels when comparing their spatial extent.
For a quantitative comparison, use \(|\psi|^2\) or integrate the magnitude/density over particular regions/atoms.

So: same location + different colours ≠ something wrong.