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Messages - krabidix

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I am using my pre-calculated data (BulkConfigurations) as the TrainingSet following:
The pre-calculated data was obtained using LCAO and saved in '.hdf5', files, there are a number of BulkConfigurations.
When I am using following script:
import glob
import os
directory = ''

filenames= glob.glob(os.path.join(directory, 'data_*.hdf5'))

bulk_configurations = []

for filename in filenames:
    bulk_configurations.append(nlread(filename, BulkConfiguration)[0])
calculator = bulk_configurations[0].calculator()
training_set= TrainingSet(bulk_configurations, recalculate_training_data=False, calculator = calculator )
scan_over_non_linear_coefficients = scanOverNonLinearCoefficients(

# Moment Tensor Potential Training
moment_tensor_potential_training = MomentTensorPotentialTraining(
    training_sets= training_set,

It gives the error: "training_sets miss data. Check that all required energy, forces, or stress data is provided.".
The Bulkconfigurations are converged. What could be the possible solution to this error?


General Questions and Answers / NanoTube Wrapper
« on: July 31, 2023, 10:37 »
Can we use the script for Builder plugin tools for e.g for TubeWrapper ?
I didn't find any attributes in BulkConfiguration class for most of the plugins.

Best regards,

What general guidelines should be followed when setting "max_interaction_range" for phonon dispersion calculations to achieve reliable results, taking into account its effects on supercell size and the occurrence of imaginary frequencies? Specifically, when using the default interaction range, larger supercells are suggested 
repetitions = checkNumberOfRepetitions(bulk_configuration),
while specifying a smaller max_interaction_range leads to smaller supercells 
repetitions = checkNumberOfRepetitions(bulk_configuration, max_interaction_range=5.0*Angstrom).
Furthermore, the choice of interaction range can influence the presence or absence of imaginary frequencies in different cases.
For some systems, the lower interaction range manages to eliminate imaginary frequencies, while the default value of the interaction range shows imaginary frequencies, and there are some cases in which situations got reversed i.e default interaction range eliminates imaginary frequency and the lower interaction range does not.
So, is there any general rule which needs to be followed while calculating reliable phonon dispersion?

Best regard,


Yes, it worked with the capital "S".

Thanks for the help.

I was trying to run the tutorial on MTP
The tutorial works fine, although to plot the results the below commands:
are not working.
When using 2022.12 version following error showed up:
Traceback (most recent call last):
  File "/n/work00/software/quantumatk/2022.12/bin/../atkpython/bin/atkpython", line 8, in <module>
  File "zipdir/ATKExecutables/atkwrappers/", line 879, in __run_atkpython
  File "", line 2, in <module>
AttributeError: 'MomentTensorPotentialTraining' object has no attribute '_nlplotscatter'

When version 2022.03-sp1 used following error occurred:
  File "zipdir/NL/IO/", line 669, in nlread
  File "zipdir/NL/IO/", line 568, in readHDF5
  File "zipdir/NL/IO/", line 699, in readHDF5Group
  File "zipdir/NL/IO/", line 638, in readHDF5GroupToSerializable
  File "zipdir/NL/IO/", line 614, in readHDF5Dict
  File "zipdir/NL/IO/", line 699, in readHDF5Group
  File "zipdir/NL/IO/", line 659, in readHDF5GroupToSerializable
  File "zipdir/NL/IO/", line 331, in _fromVersionedData
  File "zipdir/NL/CommonConcepts/", line 67, in _createObject
  File "zipdir/NL/QuantumATK/", line 244, in scope_execute
NL.ComputerScienceUtilities.Exceptions.NLScopeExecutionError: __init__() got an unexpected keyword argument 'paw_grid_tolerance'

Kindly, help me in resolving the problem.

I also want to add one more thing.
Using 'use_wigner_seitz_scheme=True', and invoking supercell sizes 3, and 5 for testing convergence.
What I got the supercell size of 3 is giving positive energies and with a larger supercell size the imaginary modes appeared. This is something unusual?
I have shared the script.

Thanks a lot for your nice input. I will keep these things for further calculations.
I encountered numerical artifacts during optimization, for example:

Consider 2D square lattice with two atoms (A&B) basis (side of square lattice = a*sqrt(2)) where 'a' is the bond length, the atomic position in fractional coordinates A(0,0,0.5) & B(0.5,0.5,0.5). Now upon geometry optimization, the fractional coordinates remain the same but the cartesian coordinates show some non-zero values in of x and y plane for atom A, of the order of 10^-10 or even smaller time. Like atom A being at ( -10^-12, -10^9, 0.5).

Is this numerical noise could be the cause of imaginary modes?

Thanks for working on the script.
Indeed the results are reproduced.
By tuning the max_interaction_range we need to set 'use_wigner_seitz_scheme=False'. QATK allows setting use_wigner_seitz_scheme=True only when we consider the max_interaction_range (Default) which includes all atoms. And with this (True) setting when one checks repetitions = checkNumberOfRepetitions(bulk_configuration) the automatic algorithm of ATK suggest a larger supercell.
So, one can limit the max_intr_range and use a smaller supercell as ATK suggests with
repetitions = checkNumberOfRepetitions(bulk_configuration,    max_interaction_range=4.0*Angstrom).
The parameters used in the dynamical matrix calculations affect too much on phonon calculations.
One thing I also noticed is that during optimization the symmetry gets broken for some 2D structures, which leads to the imaginary phonon frequencies also.
At the same time when we enforce the symmetry using constraints, the next issue came up with force and stress convergence. Which also affects the phonon energy relations.

Is the tuning of parameters the only way to check or there is a robust rule of thumb on which one can rely and move on to study the next structure if imaginary frequencies showed up?


Hi Tue,
Thanks for the comment!
I used the DFT-PW method, and I have also shared the .py file already.
First I optimized the structure and then use repetitions=(7, 7, 1).
You may consider a look at the script.

Best Regards,

Here is the screenshot, of how the atk is showing up.

General Questions and Answers / Data preview is not visible!
« on: January 3, 2023, 12:24 »

In QuantumATK 2022.12 version how can we enable data preview? The data preview is not visible.


Is there anyone who can comment?

Dear QuantumATK experts,

I tried to replicate the phonon band structure of a simple system (hexagonal monolayer of Cu) as done in (see Fig 3 or attached image Phonon_bs_ref.PNG)
The results from QuantumATK have imaginary frequencies and even after tuning parameters (e.g: max_interaction_range, atomic_displacement) that control the force constants, I am not able to vanish the imaginary frequencies (see attached Phonon_bs_qatk.PNG).

Please, comment on how can I rid of these imaginary frequencies.

The input file is also attached.


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