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General Questions and Answers / How to obtain I–V curves for MTJ devices (parallel and antiparallel states)

« Last post by tahereh2647 on November 20, 2025, 12:14 »

Hi everyone,
I am working on MTJ (magnetic tunnel junction) devices and I would like to calculate the I–V characteristics for both P and AP magnetic configurations.
I have a few questions:
1. Which calculator and settings should I use to obtain the I–V curves for MTJ devices?
• For example, what type of calculator is appropriate and what are the important settings (k-point sampling, bias range, etc.) for reliable I–V results?
2. Is it a good approach to first calculate the transmission spectra and then use a Python script to compute the I–V curve from the transmission data?
3. Or is it better to use the built-in “IVCharacteristic” analysis in the Workflows to directly obtain the I–V curve?
• If so, how should I set it up correctly for an MTJ device in the parallel and antiparallel states?

Thank you in advance for your guidance!

General Questions and Answers / Questions Regarding GPU Acceleration

« Last post by dmicje12 on November 19, 2025, 16:07 »

Hello everyone, I would like to use my RTX 5080 for GPU acceleration.
However, after running I get the following message:

**Back Engine Exception : PETSc error 76 of type 0 in MatSeqAIJCUSPARSECopyToGPU:2488: This program was not compiled for SM 120
: cudaErrorInvalidDevice: invalid device ordinal
** Location of Exception : petsc_impl.h:90
May I ask if the RTX 5080 is currently not supported? Or is there any other way to enable GPU acceleration with the RTX 5080?

Thank you, everyone!

General Questions and Answers / Question about non linear particle swarm optimization parameter

« Last post by Lim changmin on November 19, 2025, 04:34 »

Hello,
I am trying to use the NonLinearParticleSwarmOptimizationParameters (NLPSOP) for testing purposes. In the TiSi MTP tutorial, it is mentioned that NLPSOP can define the MTP more accurately, so I wanted to try it in my training script. I attached the NLPSOP settings I used as Figure 1.

However, when I run the script, I get the following error:

AttributeError: 'NonLinearParticleSwarmOptimizationParameters' object has no attribute 'initialCoefficients'. Did you mean: 'initialCoefficientsFromFile'?

Could you please let me know how to properly use NLPSOP when training an MTP? In particular, I would like to know:
1. How to correctly specify the NLPSOP block in the training script, and
2. How to set and use initialCoefficientsFromFile (e.g., what kind of file is expected and how to generate it).

Thank you in advance for your help.

General Questions and Answers / Issue on running MTP training simulation

« Last post by Lim changmin on November 18, 2025, 06:52 »

Hello, I am trying to train MTP with GeTe doped with C and N.
However, I have encountered an error that I have never seen.
This is the error script below.

node01
Tue Nov 18 10:59:59 KST 2025
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object 'GeTeCN_amor_train_2.hdf5' no longer exists.This means no task results will be saved to the new file.
srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
slurmstepd: error: *** JOB 4041 ON node01 CANCELLED AT 2025-11-18T11:05:56 ***
slurmstepd: error: *** STEP 4041.0 ON node01 CANCELLED AT 2025-11-18T11:05:56 ***

I don't know why the hdf5 no longer exist.
Can anyone help me to solve the error?

Thank you.
I have also attached a py file that I used

General Questions and Answers / Re: Parallelization issues with OrbitalMoment() in QuantumATK

« Last post by corsicATK on November 4, 2025, 23:02 »

Thank you very much for your reply! That really confirms what I was thinking.
I actually did something similar (running several independent jobs), and it works. Thanks for your help.

Plugin Development / Bondhistogram plugin

« Last post by Anders Blom on November 4, 2025, 20:47 »

A BondHistogram plugin I made. Currently tested and works for X-2025.06 but should also be fine for slightly older versions.

General Questions and Answers / Re: Unexpected Transmission Channel in Monolayer Graphene DFT Transport CalculationD

« Last post by Anders Blom on November 4, 2025, 20:44 »

You may need to go up to 100-300 k-points in the periodic direction to resolve artefacts related to the very specific band structure of graphene.

General Questions and Answers / Re: Whenever trying to open Current density .hdf5 file after execution isnot opening

« Last post by Anders Blom on November 4, 2025, 20:42 »

You don't open the file itself, you select it in the Data View in NanoLab and then you can access the individual objects inside the file. For more assistance, you need to be more specific what exactly you do, with screenshots ideally.

General Questions and Answers / Re: Connection to Cluster

« Last post by Anders Blom on November 4, 2025, 20:41 »

I think the warning message is quite clear, check your script for absolute paths to files that may not be available on the cluster in the same location. In general, always use relative paths to reference files you need from within a script that gets submitted to a different machine.

Future Releases / Re: Machine Learning potential that can also predict density of state

« Last post by Anders Blom on November 4, 2025, 20:39 »

I have yet to see a predefined ML model (we should not call them potentials) that can accurately predict DOS across many applications, but training a specific one for a given problem space is something we are working on.