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General Questions and Answers / Re: Help in python code
« Last post by Jahanzaib on Yesterday at 04:35 »
Sorry Dr. Blom for inconveniences.

Please the find complete code for reference, and I have sent hdf5 file on email ( and I cannot share my results. Please have a look.
 1) DOS1
      Herein, I am only interested in p-orbitals of Tin. For "loop", I was trying to say that I have a long stanene nanoribbon (Tin=120 and H=24), is it the way to do to get the DOS for all 120 tin?
Projection(spin=Spin.Up, atoms=[Tin]) + Projection(spin=Spin.Down, atoms=[Tin]) - also i tried this but not worked for me.
then how to do angular_momenta=[1]????

I think it's clear for you, just interested in Both p - orbitals of Tin, and Fe (atom indices = 144 and d-orbitals).

Thank you
General Questions and Answers / Re: Help in python code
« Last post by Anders Blom on Yesterday at 01:00 »
The plotting script is not helpful to answer the question, it's just plotting data once you have already extracted it. The question is really about how you computed the DOS, with which projections, and how to extract them. It's also a bit unclear what you want to plot, do you need multiple lines for the projected DOS of p-orbitals, one line for each atom, or just p for all atoms, one line? I guess my confusion is from the "loop", is it over atoms or projections? Seems like you should use ProjectOnShellsByElement, but I agree it's a bit hard to know from the manual how you use "evaluate" to get the individual data out. If you give me a bit more info, I can try to help.
First part is not possible, that I can see, if you mean you want to constrain the moment. You can of course provide an initial guess for it via InitialSpin, but then it will adjust during the self-consistent cycle.

For the second question, the answer is yes.
As the error says, it's not enough to just have the configurations, you must also have the data to train to, i.e. energy, forces and stress.
Without having had the chance to test it explicitly, I think you just have to set recalculate_training_data=True instead of False, and I hope this will not rerun the scf loop since you do provide the same calculator as originally used.
If you are ok with scripting, it's pretty easy to explain. It's also very easy using the GUI, but harder to explain in text...

My recommendation would be to take your Python script that you were running and make a copy of it.

Then locate the line which says something like bulk_configuration.update() - this is the line that triggers the self-consistent calculation. Right after that, you should see a line with "nlsave", which saves the converged state of the calculation once it's done.

Now it's hard to understand what to do. We basically just need to read this state from the file, instead of re-running. After that, all the following lines will work the same.

So, comment out the "update" and "nlsave" lines, and replace them with

bulk_configuration = nlread(filename, BulkConfiguration)[-1]

Note that you need to change the filename to match your case, and also check that the variable was bulk_configuration, sometimes it's different. But just take it from the lines you comment out.

Future Releases / Dielectric Constant with Local Field Effect
« Last post by sukhito teh on December 8, 2023, 05:31 »
Dear developers,
From what I understand, the dielectric constant obtained from OpticalSpectrum currently does not account for local field effects, rendering it unsuitable for calculating the dielectric properties of 2D materials. I have observed that QATK now offers GW calculations, and I am curious whether the dielectric tensor involved in GW calculation takes local field effects into consideration. If so, is it possible to save these values for further use?

Thank you for your attention to this matter.

Best Regards,
Sukhito Teh
We are excited to announce the new Synopsys QuantumATK V-2023.12 release.
Here are some highlights of the new features and improvements for the following atomic-scale modeling methods and applications in semiconductor industry and beyond.

Machine-Learned Force Fields
- Enabled Moment Tensor Potential (MTP) training with GPUs for up to 20 X speedup.
- Enhanced GUI for MTP active learning, quality validation, and set-up of production calculations with trained MTPs.
- Implemented the universal graph deep learning interatomic potential M3GNET for the entire periodic table.

Density Functional Theory (DFT+U)
- Implemented automatic self-consistent ab initio calculations of Hubbard U parameters for the accurate description of electronic structure of strongly correlated systems, such as transition metal oxides, and also metallic systems in general.

Many Body Physics: GW
- Implemented the GW method with LCAO basis sets for the highest accuracy of bandstructures and density of states (DOS) for periodic 3D systems and interfaces with hundreds of atoms at a moderate computational cost.

Device Simulations
- Improved local device DOS and electron difference density accuracy for multilayer stacks and nanoelectronic devices with Semi-Empirical NEGF models.

Process Simulations
- Enhanced ease-of-use, flexibility, and enriched functionality for Nudged Elastic Band (NEB) simulations of reaction/diffusion paths and barriers.
- Significantly faster steered MD simulations of crystallization.
- Possibility to set up post MD hooks in Surface Process Simulation Workflow Builder GUI.

NanoLab GUI
- Consolidated DOS analysis in Projected DOS Analyzer tool.
- Improved Job Manager to efficiently manage submission and stopping of many jobs.
- Large number of smaller enhancements to the GUI functionality in all tools.

Get QuantumATK V-2023.12
If you are a customer entitled to maintenance services, please login to SolvNetPlus to download QuantumATK V-2023.12 installers and product release information.
The QuantumATK documentation, including the installation guide, manual, tutorials, publication list, and links to resources such has webinars, can be found online on and
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?

Hi everyone,

Is it possible to change the magnetic moment of a hetero structure device manually (let's say 0.4, 0.5. ...etc.), instead of calculating it. Also, is it possible to create an interface like Silver electrode (left electrode), then silver copper (central region) and then copper (right electrode).

Thank you
General Questions and Answers / Re: Error: Calculation not providing result
« Last post by qatk on December 6, 2023, 10:51 »
Thank you for the reply. How to calculate band structure without redo of self consistent loop? Please advise.
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