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General Questions and Answers / Crystal Field Shift in Slater Koster

« Last post by sukhito teh on February 9, 2026, 09:03 »

Dear developers and users,
is it possible to add different on-site energy to electrons with different magnetic quantum number (e.g. in 10.1103/PhysRevB.102.081103 )?
EDIT:
I know the tutorial provide an example of SK-basis for MoS2 (https://docs.quantumatk.com/tutorials/transmission_gr_mos2/transmission_gr_mos2.html). But for personal reason I cant access the GUI platform, can I know how to obtain the basis from script?
Thank you

General Questions and Answers / VASP PDOS from PROCAR

« Last post by job314 on February 1, 2026, 21:28 »

Dear all, I apologize if this has been asked. I am trying to visualize VASP calculate TDOS and PDOS, DOSCAR give me only TDOS, ir I click on PROCAR it returns be an error message below. I presume I need PROCAR of decomposed PDOS and indeed that file is large, soit it contains info obtained with VASP LORBIT=11, I was wondering how can I display those

Traceback (most recent call last):
File "zipdir\NL\GUI\Tools\Data\DataCatalogWidget.py", line 856, in _onDoubleClicked
File "zipdir\NL\GUI\Tools\Data\DataCatalogWidget.py", line 959, in open
File "zipdir\NL\GUI\Tools\Data\DataCatalogWidget.py", line 959, in <listcomp>
File "C:\Program Files\QuantumATK\QuantumATK-X-2025.06\atkpython\Lib\site-packages\AddOns\FatBandstructurePlugins\FatBandstructureAnalysisPlugin.py", line 54, in createWidget
is_compatible = plotter.setDataItem(item)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Program Files\QuantumATK\QuantumATK-X-2025.06\atkpython\Lib\site-packages\AddOns\FatBandstructurePlugins\FatBandstructurePlotter.py", line 187, in setDataItem
if not fat_bandstructure._usesRoute():
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'NoneType' object has no attribute '_usesRoute'

General Questions and Answers / Using the Wulff Constructor from the Editor

« Last post by krishnabhattaram on January 20, 2026, 09:18 »

I'm trying to programmatically construct quantum dots of different dimensions and composition, but I can't seem to figure out how to call the Wulff Constructor for quantum dots in the editor. Ideally, I'd automate the pipeline from crystalline BulkConfiguration -> quantum dot BulkConfiguration for a few different materials. Is this possible with QuantumATK (I'm on V-2023.12 at the moment).

Thank you in advance!
Krishna

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

« Last post by Priyadarshini on January 19, 2026, 08:26 »

Hello quantumATKteam, I am experiencing a server connection issue in QuantumATK that occurs during execution and not at the submission stage. The job submits successfully and begins running, but during runtime it terminates with the error message “connection lost after 5 heartbeats”. The behavior is inconsistent: in some cases the calculation ran for about 12–15 days, in another case for around 10 days, and once it was cancelled within a single day, all failing with the same heartbeat connection error. This indicates that the server disconnects unpredictably while the simulation is actively executing. I have tried restarting QuantumATK and the system, reconnecting or re-adding the server in the Job Manager, and checking license and network status, but the issue persists. I would appreciate any suggestions regarding possible causes such as heartbeat timeout settings, long-runtime stability, network interruptions, license heartbeat limits, or resource constraints during extended QuantumATK calculations. Below I have pasted the lines printed on the log.
|--------------------------------------------------|
Calculating Eigenvalues : [Sat Jan 3 10:16:40 2026]: Connection to server lost - reconnection attempt 2/5.
[Sat Jan 3 10:16:40 2026]: Connection to server lost - reconnection attempt 2/5.
============[Sat Jan 3 10:18:46 2026]: Connection to server lost - reconnection attempt 3/5.
[Sat Jan 3 10:18:46 2026]: Connection to server lost - reconnection attempt 3/5.
======[Sat Jan 3 10:20:46 2026]: Connection to server lost - reconnection attempt 4/5.
[Sat Jan 3 10:20:46 2026]: Connection to server lost - reconnection attempt 4/5.
=======[Sat Jan 3 10:22:46 2026]: Connection to server terminated after failing 5 heartbeats

|--------------------------------------------------|
Calculating Eigenvalues : ===============================[Fri Jan 16 03:24:26 2026]: Connection to server terminated after failing 5 heartbeats

General Questions and Answers / Issue with relaxation convergence in Charged Point Defect calculation

« Last post by leedongchan on January 19, 2026, 08:06 »

I am currently performing Charged Point Defect (CPD) calculations on Al-doped HfO2 supercells.

I have prepared optimized pristine cells for two compositions: Hf54Al10O123 (Hf-rich) and Hf32Al32O112 (Al-rich). While the calculation works fine for the Hf-rich composition, the relaxation for the Al-rich composition (Hf32Al32O112) fails to converge even after reaching 300 steps.

Here are the calculation details:

Calculator: GGA-PBESol

System Size: 176 atoms

K-point Sampling: 1x1x1

Electron Temperature (Broadening): 300 K

Optimization Settings: Max step length = 0.07 Å

Iteration Control Parameters:

Damping factor = 0.05

Number of history steps = 6

Effective rank fraction = 0.06

I have also verified that the forces are stable and do not fluctuate significantly when tested with 1x1x2 and 2x2x1 k-point grids.

Could you please provide any suggestions on how to resolve this convergence issue? Any help would be greatly appreciated.

Scripts, Tutorials and Applications / Re: MPI for QuantumATK-X-2025-06-SP1

« Last post by filipr on January 14, 2026, 11:44 »

The difference between v. U-2022.12 and X-2025.06 is probably that the former ships Intel MPI 2018.1 and the latter ships Intel MPI 2021.15. I am not sure what has changed between those versions in relation to PMI2, but according to Intels documentation (https://www.intel.com/content/www/us/en/docs/mpi-library/developer-guide-linux/2021-6/job-schedulers-support.html) it should support it. Maybe you need to manually set the path to the pmi library in the environment variable I_MPI_PMI_LIBRARY. You can also try srun with default/no arguments and see if it works out of the box.

If none of this helps, I suggest you ask Intel directly as we're not really in control nor knowledgeable about the inner workings of their MPI implementation. They have a user support forum here: https://community.intel.com/t5/Intel-MPI-Library/bd-p/oneapi-hpc-toolkit

Scripts, Tutorials and Applications / MPI for QuantumATK-X-2025-06-SP1

« Last post by hagelberg on January 6, 2026, 23:20 »

Hi - I'm trying to make QuantumATK-X-2025-06-SP1 functional on the ORNL cluster CADES.
While I was successful at installing the program, I haven't been able to run parallel jobs so far.
Here is an example for an MPI script that worked extremely well on CADES for QuantumATK-U-2022.12:

#!/bin/bash
#SBATCH --nodes 2
##SBATCH --ntasks-per-node 4
#SBATCH --exclusive
#SBATCH --mem=0
#SBATCH -p high_mem
#SBATCH -A cnms
#SBATCH -t 24:00:00
#SBATCH -o output_%j.out
#SBATCH -e output_%j.err

module purge
module load gcc/8

export SNPSLMD_LICENSE_FILE="[email protected]"

srun -N2 --ntasks-per-node=4 -v --mpi=pmi2 /home/fhagelberg/QuantumATK-2/QuantumATK-U-2022.12-SP1/atkpython/bin/atkpython /lustre/or-scratch/cades-birthright/fhagelberg/Olaf/zWS2+Hbridge-AFM-SGGA-Dojo-2-electrode.py

When I use the same script for QuantumATK-X-2025-06-SP1, cryptic error messages appear (see below). Pmi2 doesn't seem to work any longer (pmix is unavailable on CADES). Is there any other way I could implement MPI to run the program in a SLURM environment, leveraging srun which has turned to be very effective?

Error message:

srun: defined options
srun: -------------------- --------------------
srun: (null) : or-condo-c[317,364]
srun: jobid : 4348670
srun: job-name : atksub
srun: mpi : pmi2
srun: nodes : 2
srun: ntasks-per-node : 4
srun: oom-kill-step : 0
srun: verbose : 1
srun: -------------------- --------------------
srun: end of defined options
srun: jobid 4348670: nodes(2):`or-condo-c[317,364]', cpu counts: 36(x2)
srun: CpuBindType=(null type)
srun: launching StepId=4348670.0 on host or-condo-c317, 4 tasks: [0-3]
srun: launching StepId=4348670.0 on host or-condo-c364, 4 tasks: [4-7]
srun: topology/default: init: topology Default plugin loaded
srun: Node or-condo-c317, 4 tasks started
srun: Node or-condo-c364, 4 tasks started
slurmstepd: error: mpi/pmi2: value not properly terminated in client request
slurmstepd: error: mpi/pmi2: request not begin with 'cmd='
slurmstepd: error: mpi/pmi2: full request is: 00000000000000000000000000000000000000000000000

General Questions and Answers / Cannot visualize BlochState for Monolayer MoS2

« Last post by Angel Alonso on January 6, 2026, 22:40 »

Hello everyone,
I am interested in taking a look at the in-plane average of the Bloch's eigenfunction for specific (high symmetry) k points in a monolayer MoS2. Nevertheless, even though I included the Analysis tool "BlochState" after the LCAO Calculator, the BlochState objects in the Data view panel of the NanoLab interface would throw the error message "BlochState objects are not supported: SLMoS2_HSE06.hdf5" when double clicking on it. Right click and Open with editor would open the text file with the following content:

CUBE FILE. Bloch state (Bohr**(-3.0/2.0))
OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z
0 0.000000e+00 0.000000e+00 0.000000e+00
22 1.359581e-01-2.354864e-01 0.000000e+00
22 1.359581e-01 2.354864e-01 0.000000e+00
138 0.000000e+00 0.000000e+00 2.738734e-01

Export of CUBE files for complex grids is not yet supported.

It seems the BlochState is not properly output and stored. My current version of QATK is T-2022.03. Still, a colleague of mine ran the same calculation and tried to open BlochState on the latest version and failed to the same error. Could you help me solve this? Thanks in advance.

Details about calculation. Single hexagonal primitive unit cell of Monolayer MoS2, with out-of-plane crystal vector of length 20 Angstrom. HSE06 hybrid PBE functional, 9x9 k points for the in-plane sampling of Brillouin zone, and 65 H for the density mesh cutoff. I was particularly interested in the Bloch's eigenfunction at k=G, K, and M, for both Conduction and Valence bands (bands 13 and 12, respectively).

Installation and License Questions / max_force_threshold

« Last post by caliskan on December 27, 2025, 07:44 »

Hello,
My script involves:

method = NVEVelocityVerlet(
initial_velocity=ConfigurationVelocities(remove_center_of_mass_momentum=True),
max_force_threshold=10.0 * eV / Angstrom,
)

Here, "max_force_threshold=10.0 * eV / Angstrom," somehow, causes an error:

"NL.ComputerScienceUtilities.Exceptions.NLTypeError: The parameter, max_force_threshold, must be a PhysicalQuantity with units of eV/Ang."

I believe, it should normally work but it ends up with this error.

Thanks for your help in advance,

General Questions and Answers / Questions about mace trainingset

« Last post by Lim changmin on December 23, 2025, 18:57 »

Hi QuantumATK Support Team,

I’m following the QuantumATK MACE machine-learning tutorial, and I have a few questions about how the TrainingSet(s) used in the tutorial were prepared.

How was the “tutorial TrainingSet” generated?

The tutorial provides a pre-made TrainingSet file. From what I can tell, it looks like crystal random displacements (CRD) may have been used to generate structures.

However, I’m not sure whether the dataset was created via the MTP tutorial-style workflow (e.g., Step 1: “MomentTensorPotential training” / “reference calculator” to label energies/forces/stresses), or if a different workflow was used.

Also, was the TrainingSet created with “Recalculate training data = True” (i.e., structures generated first and then re-labeled with a specified reference calculator), or were the labels produced directly at the time the structures were generated?

Could you clarify the exact workflow and tools used to produce the provided TrainingSet?

How was the amorphous-only TrainingSet produced (and with what DFT settings)?

I noticed another TrainingSet that seems to contain only amorphous structures. Could you share how those amorphous configurations were generated?

Were they obtained from AIMD trajectories (e.g., melt–quench), or were they produced by geometry optimization from some initial amorphous guess (or another sampling method)?

For the DFT labeling step: what k-point sampling was used (Γ-only vs. Monkhorst–Pack, and the specific mesh if applicable)?

If AIMD was used: were the AIMD steps also run at Γ-only and then re-labeled later with a denser k-mesh, or were they labeled with the final k-point settings from the beginning?

Any details you can provide (e.g., whether stresses were included, exact k-point mesh, basis set / pseudopotentials, XC functional, and whether re-labeling was performed) would be very helpful so I can reproduce the tutorial dataset preparation reliably.

Thank you