Recent Posts

51

General Questions and Answers / How to analyze of electric fireld , Current density , EF, Mobility for FET Dev

« Last post by techenthusiast on September 22, 2025, 11:18 »

Dear experts,


 can we Do the analysis of electric fireld , Current density , EF, Mobility variations for FET Device ?

If then how, Like what will be the efficient / suitable calculator and analysis block

Thanks

52

General Questions and Answers / Re: Kerker Preconditioner for LCAO DFT calculations in X-2025.06

« Last post by evansjc on September 19, 2025, 22:10 »

Hi Anders, I see. Thank you for your help!

53

General Questions and Answers / Re: Use cases of ChargedPointDefect vs. ChargedPointDefectConfiguration

« Last post by evansjc on September 19, 2025, 22:10 »

Hi Anders, great thank you for letting me know!

54

General Questions and Answers / Recommended Guideline for Creating a Ternary MTP by Combining Binary MTP

« Last post by Lim changmin on September 16, 2025, 17:23 »

Hello everyone,

I am seeking guidance on the recommended workflow for developing a Moment Tensor Potential (MTP) for the amorphous Ge-Se-Te ternary system.

A key challenge is the lack of existing DFT or experimental data for the amorphous ternary phase, which makes direct training and validation difficult. To address this, I have formulated a bottom-up strategy which involves creating and validating the constituent binary potentials first:

1. Develop and validate a Ge-Te MTP against published research.

2. Develop and validate a Ge-Se MTP against published research.

3. Develop and validate an Se-Te MTP.

4. Finally, combine these three validated binary MTPs to describe the full ternary system.

My underlying hypothesis is that if a combined potential accurately reproduces the structural properties (e.g., RDF, CN, angular distribution) of the constituent binary systems, it will also provide a reliable description of the ternary system. I have already successfully developed the Ge-Te and Ge-Se potentials, and their results show excellent agreement with previous studies.

With the recent release of QuantumATK X-2025.06, I noticed several improvements to MTP training, including a new 'Load mtp file' block and the ability to save the fit in an MTPParameters object.

This leads to my main questions:

1. Is my proposed methodology—developing and then combining three separate binary MTPs—a scientifically valid and recommended approach for creating a potential for a ternary system like this?

2. Does QuantumATK 2025.06 provide a specific tool or a recommended workflow (perhaps using the new features mentioned above) to combine these separately trained MTPs into a single, functional potential for the Ge-Se-Te system?

Thank you in advance for your support and insights.

55

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« Last post by Vaida Arcisauskaite on September 16, 2025, 10:23 »

Hello,
Thank you for sharing your input and output files for the defect diffusion calculations. Upon review, we noticed that the workflow does not include the calculation of the chemical potential for the dopant atom (Boron). As a result, while the calculation completes, the relevant properties cannot be extracted.

To resolve this, we recommend the following steps (see the attached pdf for instructions with screenshots from the Workflow Builder):
1.   Add a ‘Block of Blocks’ for the Boron Reference Material.

2.   Include the calculated B chemical potential in the ChemicalPotentialTable.
 
3.   Left-click on the ChemicalPotentialTable block to specify the calculator and configurations for the chemical potential calculation.
 
4.   If you wish to include vibrational corrections, specify the phonon_calculator (your trained MachineLearnedForce Field MTP). We recommend using MTP for vibrational corrections instead of DFT to make the calculation feasible.
 
Additionally, we suggest reviewing all block connections in the workflow by left-clicking on each block to verify and adjust settings as needed.

Other observations:
1.   Isotropic Finite Size Corrections
•   If you calculate Optical Spectrum and Elastic constants to extract dielectric constant and bulk modulus values, respectively, that would then be used as parameters in the calculation of Isotropic FiniteSize Corrections, then you need to specify this in the IsotropicFiniteSizeCorrection parameters block.
•   We also recommend specifying a “higher” k-point sampling density for Optical Spectrum.
 
2.   Pristine Material
•   Set the “opgeom” under the PristineMaterial to  Conventional Unit Cell (8 atoms).
•   Then in the PristineConfiguration block  specify Supercell Repetitions 64-atom (2×2×2) or 216-atom (3×3×3) supercells.
 
3. CPD simulation settings
•   Use tighter DFT-LCAO SCF convergence criteria (e.g., 10⁻⁵). Increase the number of max iterations to 200.
•   Increase the  density mesh cutoff in DFT-LCAO — check convergence of total energy with respect to this parameter for the conventional unit cell.
•   Tighten the maximum force tolerance for all geometry optimizations to 0.005.

Please let us know if you have any questions or need further assistance with implementing these changes.

Best regards,
Vaida

56

General Questions and Answers / HartreeDifferencePotential caculation 2

« Last post by Steven Lin on September 15, 2025, 16:37 »

Hello, recently I've encountered a problem while calculating the Hartree difference potential. When using LDA, FHI, 300K, and 125 hartree to compute the Hartree plot of Ga₂O₃, the fluctuations are extremely large. When calculating using GGA and MGGA, the fluctuations are also extremely pronounced.
Is there any way to reduce these fluctuations?

57

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« Last post by Vaida Arcisauskaite on September 15, 2025, 11:26 »

Hello,

Thank you for reporting the issue to us.
1st case with MTP & DFT: could you please provide your mpt,  a workflow hdf5 file and also the result .hdf5 file, so that we could investigate why the results table was empty and how to fix this.

2nd case with DFT only: could you please also provide your workflow .hdf5 file and also the result log file?

Many  thanks, Vaida

58

General Questions and Answers / Re: Question about Defect Diffusion Workflow Template

« Last post by pshinyeong on September 14, 2025, 07:42 »

I also tried this using LCAO calculator for all 4 calculator but still gave me error

Code

zipdir/NL/Study/Study.py:788: UserWarning: The original file of the Study object '/home/edrl_01/Desktop/1_Diffusion/a_MTP/2_SiB_Defect_Diffusion/2_Trial_2_canceled/2_Trial_2/250912_215415_i1dbrf1h.hdf5' no longer exists.This means no task results will be saved to the new file.
Traceback (most recent call last):
  File "/home/synopsys/quantumatk/X-2025.06/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
             ^^^^^^^^^^^^^^^^^
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 912, in __run_atkpython
Traceback (most recent call last):
  File "/home/synopsys/quantumatk/X-2025.06/bin/../atkpython/bin/atkpython", line 8, in <module>
    sys.exit(__run_atkpython())
             ^^^^^^^^^^^^^^^^^
  File "zipdir/ATKExecutables/atkwrappers/__init__.py", line 912, in __run_atkpython
  File "./defect_diffusion_results.py", line 714, in <module>
    neb_table = generate_nebs_from_defect_migration_paths(
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "./defect_diffusion_results.py", line 695, in generate_nebs_from_defect_migration_paths
  File "./defect_diffusion_results.py", line 714, in <module>
    nebs = defect_migration_paths.generateNEBs(
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "zipdir/NL/Defects/Migration/DefectMigrationPaths.py", line 538, in generateNEBs
    neb_table = generate_nebs_from_defect_migration_paths(
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "./defect_diffusion_results.py", line 695, in generate_nebs_from_defect_migration_paths
    nebs = defect_migration_paths.generateNEBs(
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "zipdir/NL/Defects/Migration/DefectMigrationPaths.py", line 538, in generateNEBs
  File "zipdir/NL/Dynamics/Optimization/NudgedElasticBand.py", line 248, in __init__
  File "zipdir/NL/Dynamics/Optimization/NudgedElasticBand.py", line 248, in __init__
  File "zipdir/NL/CommonConcepts/QuantityChecks.py", line 764, in checkAndSetConfigurationList
  File "zipdir/NL/CommonConcepts/QuantityChecks.py", line 764, in checkAndSetConfigurationList
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 2480, in _compare
  File "zipdir/NL/CommonConcepts/Configurations/AtomicConfiguration.py", line 2480, in _compare
NL.ComputerScienceUtilities.Exceptions.NLValueError: The configurations in a NudgedElasticBand are only allowed to differ in the position of the atoms and the cell vectors.
Configuration 1 differs from configuration 0:
The tags of the atoms differ in the compared configurations.
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
NL.ComputerScienceUtilities.Exceptions.NLValueError: The configurations in a NudgedElasticBand are only allowed to differ in the position of the atoms and the cell vectors.
Configuration 1 differs from configuration 0:
The tags of the atoms differ in the compared configurations.
Abort(1) on node 16 (rank 16 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 16

Any help would be appreciated. Thanks

59

News and Announcements / Bugfix update QuantumATK X-2025.06-SP1

« Last post by Anders Blom on September 13, 2025, 00:58 »

A small bugfix update QuantumATK X-2025.06-SP1 has been released.

Download the installers from SolvNetPlus as usual.

Fixed issues:

• In rare cases, it was not be possible to create a project folder on some network drives on Windows
• The Jobs tool did not retain user preferences for script auto-start behavior and resets to default.
• In the Editor, using “Find” and “Replace all” to replace a word with itself caused NanoLab to freeze.
• QuantumATK X-2025.06 installation failed on ARM64 Windows machines with x86_64 binary support.

60

Scripts, Tutorials and Applications / Re: ModuleNotFoundError for analysis modules (e.g., Analyser, ATK) in version X-2025

« Last post by Anders Blom on September 13, 2025, 00:52 »

Where are these OrientationFunction and NematicOrderParameter functionalities supposed to come from? QuantumATK does not have those functionalities built in. You may have a separate script Analuyser.py which implements them, in which case you try

Code

from .Analyser import *

but that script then needs to be in the same directory as where you run.