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General Questions and Answers / Re: Geometry optimization using HSE06 DDH

« Last post by Anders Blom on Today at 03:58 »

I believe with DDH you lose the connection between the forces and energy (i.e. zero forces are not necessarily the minimum energy), hence it's formally not available. But the discrepancies should be tiny, so just optimize the geometry with "normal" HSE and then add these more advanced options for the final computation of the electronic structure. That is, even if you could do optimization with DDH, the resulting geometry would not be significantly different.

General Questions and Answers / Geometry optimization using HSE06 DDH

« Last post by abhinav on February 12, 2026, 07:17 »

Why am I unable to use HSE06MetallicLocalDDH, HSE06LocalDDH, or HSE06DDH for the "OptimizeGeometry " module? It shows that OptimizeGeometry requires forces/stress, but the calculator does not allow them. Is there any other way to do that? FYI, I'm working on MXene.

General Questions and Answers / Showing memory error just after the 2nd IV execution task for 2x2 multi channel

« Last post by techenthusiast on February 9, 2026, 11:03 »

Good afternoon. Hope you are doing well. I am facing a memory error after the 2nd I–V execution out of 80 runs for a 2×2 multichannel FET device. Each run has 40 I–V points at constant VDS = 0.5 V. Cache memory is disabled, and the job is executed on the local disk (C/D), both having >300 GB free space.

MPI: Number of Threads =4 & Number of process =10. Just for your kind information/reference

Thank you.

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