Recent Posts

Pages: [1] 2 3 ... 10
1
General Questions and Answers / Mobility workflow completes Electron–Phonon Coupling but no mobility output
« Last post by Nemthianhoi Zou on July 6, 2026, 06:56 »
I am trying to calculate the carrier mobility of K₃BiI₉ using the Mobility (Full) workflow. Although most of the workflow appears to execute successfully, I am unable to obtain the final mobility results and would appreciate your guidance. The following intermediate calculations appear to be completed successfully:

✔ Self-consistent field (SCF)
✔ Band structure
✔ Dynamical Matrix
✔ Hamiltonian Derivatives
✔ Phonon Band Structure
✔ Electron–Phonon Coupling (at least up to lifetime calculation)

The only missing output is the final mobility result.
Is the Mobility (Full) workflow fully supported for Hybrid (HSE) + Noncollinear SOC calculations in QuantumATK X-2025.06?
Could the HDF5 file become corrupted even when the Job Manager reports that the task has finished successfully?
Is there any known issue in QuantumATK X-2025.06 that could prevent the mobility object from being written after the electron–phonon coupling calculation?
Is there any additional debug option or verbose logging that I can enable to determine where the workflow stops after the lifetime calculation?
Would you recommend performing the mobility calculation using PBE/PBE+SOC instead of HSE+SOC, or should the current setup work correctly?
2
General Questions and Answers / G0W0 - k-point related error message
« Last post by hagelberg on June 22, 2026, 15:41 »
Hello -
This is about a G0W0 calculation on a nanoribbon system. The job fails with the error message
"The k-point sampling needs to be a least '5' in each direction for metallic systems, if a Gamma-point correction is used."
Some comments:
(1) Even the minimal choice of 5x5x5 makes my system prohibitively large.
(2) As the system is one-dimensional, it should be possible to select k_x = k_y = 1 for the non-periodic directions.
(3) Since the system is an AFM zigzag nanoribbon, it should be semiconducting (the expected bandgap is around 0.8 eV), and so the metallicity assignment looks like a misdiagnosis.
(4) Setting 'include_gamma_point=False' does not seem to change anything.
My question, therefore: Is there any way around the k-points constraint for G0W0 calculations?

Please find the respective .py input file attached. I'm using QuantumATK-X-2025.6.
Thanks a lot,
Frank Hagelberg
3
General Questions and Answers / Re: Update - Stress outliers in TrainingSet
« Last post by AsifShah on June 16, 2026, 06:50 »
Dear all,

QuantumATK only allows setting the threshold for forces, not energies or stresses.
I have written a code that removes stress outliers from TrainingSet.

Link: https://github.com/AsifShah-19/QuantumATK-Scripts

Thankyou
4
General Questions and Answers / tutorial on using COSMO-RS with version 2024 or 2025
« Last post by KHipps on June 12, 2026, 22:50 »
I am looking for information on how to use Quantum ATK with COSMO-RS to calculate temperature dependent heats of solution.  Are there tutorials anywhere?  Can anyone provide a basic example?
5
General Questions and Answers / Update - Stress outliers in TrainingSet
« Last post by AsifShah on June 12, 2026, 02:41 »
Dear All,

I use an optimization trajectory to relax the interface between two materials, A-B, and then use it to fine-tune the MACE model.
However, there are some high-stress outliers in the optimization trajectory.
I would like to know how to delete such high-stress outlier images and save a new trajectory.


Thank you
6
Scripts, Tutorials and Applications / Seeking the tutorial for the Defect Diffusion Workflow Template
« Last post by Ada_Lee on May 26, 2026, 09:42 »
Hello everyone,
 
I am studying the manual of quantumatk's SMW and I am attempting to utilize the Defect Diffusion workflow template. May I ask if there are any tutorials on Defects and Defect Diffusion worklow template?

Best regards,
Ada
7
General Questions and Answers / LDOS from VASP ProjectOnSite
« Last post by job314 on April 28, 2026, 03:07 »
Dear all, I am still trying to visualize VASP PDOS (or LDOS). I calculate them in VASP, but when I try visualizing, I am getting the message attached, e.g "LDOS requires one of the following projections: ProjectOnSite, ProjectonShellBySite, ProjectIOnOrbitalsBySite.

I am confused - did I not specify something in VASP - I did LORBIT=11 which calculates LDOS. What is QATK asking or telling me here, how do I visualize these LDOS?

thank you

Jonas
8
General Questions and Answers / How to obtain the magnetic moment per atom in QuantumATK U-2022.12-SP1?
« Last post by q_mechanic on April 24, 2026, 20:53 »
I am using QuantumATK U-2022.12-SP1 (Windows 11). One way to obtain the magnetic moment per atom of a bulk configuration is to use, for example, the LCAO calculator with a norm conserving (NC) pseudopotential and attaching a MullikenPopulation analysis tool. I am not too versed in the physics of obtaining Mulliken populations, but in this version, this tool is not supported for a PAW pseudopotential. Unfortunately, LCAO-NC does not yield good, physical results for the material I am working with (which happens to be a collinear magnetic material, by the way), whereas LCAO-PAW does, so using MullikenPopulation is out of the question.

Searching on the QuantumATK forum, Anders Blom has suggested here that one can use a PlaneWave calculator instead (which fortunately yields the correct band structure for my material, for example), alongside with a BaderCharge analysis tool, which is available for me. However, no further description is given. Therefore, how can I obtain the magnetic moment per atom using the PlaneWave calculator (or a work-around using LCAO-PAW)?
9
General Questions and Answers / HeisenbergExchange
« Last post by PedroSousa on April 7, 2026, 13:49 »
Dear all,

I have been using the HeisenbergExchange analyzer in QuantumATK (Version X-2025.06-SP1) to calculate the magnetic exchange parameters (J_{ij}) for several materials. So far, I have followed the workflow below to extract the (J_{ij}) values:

1. Using QATK I create and run a Python script to perform the LCAO and HeisenbergExchange calculations, storing the results in an `.hdf5` file.

2. I then open `atkpython` and use the following code to extract the exchange parameters:

   ```
   he = nlread(filename, HeisenbergExchange)[0]
   d, j, n = he.uniqueCouplingMatrixElementsAndDistances()
   ```

   where `j` is a vector containing the (J_{ij}) values in meV.

This approach has worked well for several systems. However, when applying it to hexagonal Fe₃C, the resulting `j` vector contains very small values for a ferromagnetic material. The largest value obtained is approximately 1.33 meV.

On the other hand, when I open the `.hdf5` results file directly in QuantumATK, the (J_{ij}) values shown in the GUI are significantly larger and appear physically reasonable (see attached image).

I would like to understand the origin of this discrepancy and how to correctly extract the full set of (J_{ij}) values consistent with what is shown in QuantumATK.

Thank you in advance for your help.

Best regards,
Pedro Sousa
10
General Questions and Answers / Re: Define a custom dictionary for NRLTightBindingParameters
« Last post by sukhito teh on April 3, 2026, 22:42 »
Can someone help me with this problem? I am using QATKV-2023.12-SP1. I think the on-site potential used in NRLHamiltonianParametrization cannot be reproduced in SlaterKosterHamiltonianParametrization.
Thank you.
Pages: [1] 2 3 ... 10