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General Questions and Answers / Re: Error in initial state energy durin electron_phonon_coupling

« Last post by kalam on March 4, 2026, 14:45 »

The initial_state_energy_range is in absolute energy unit or in respect to Fermi energy?

General Questions and Answers / Absorption data in Optical Spectrum Analyzer

« Last post by Nemthianhoi Zou on February 26, 2026, 12:22 »

The absorption data in the optical spectrum analyzer displays a graph of absorption (cm-1) vs wavelength (nm) upto 1722nm but the exported data of the same figure provides wavelength values from 380 to 779nm only. Also the units in the data and the visualizer are different. I have manually converted the absoption values but the data for wavelength after 779nm is not given. Why is it so and how to fix it?

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

« Last post by Anders Blom on February 24, 2026, 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.