Recent Posts

11

General Questions and Answers / Re: Finetuning MACE

« Last post by AsifShah on April 1, 2026, 03:06 »

Update:

Turns out increasing Energy/Force/Stress weight in the 2026 version causes this error, at least for my model.
Restricting weights to 30 with learning rate of 0.001 gave excellent finetuned models.

12

General Questions and Answers / Fat Band Structure

« Last post by Jahanzaib on March 27, 2026, 23:07 »

Dear Experts,
I am currently working on calculating the fat-band structure of my system and would like to analyze the electronic states around the Fermi level. In particular, I am interested in identifying which Ni (d) orbitals overlap with Sn (p) orbitals for both spin-up and spin-down channels.

I would also like to know whether it is possible to estimate the percentage contribution of each orbital character from the fat-band analysis.

For reference, I am using the following code:

# -------------------------------------------------------------

# Fat-band structure

# -------------------------------------------------------------

fat_bandstructure = FatBandstructure(
configuration=configuration,
route=['G', 'Z'],
points_per_segment=20,
bands_above_fermi_level=All,
projections=ProjectionGenerator(
atoms=ElementsProjection,
l_quantum_numbers=True,
spin=UpDownProjection,
),
)

nlsave('fat-bs.hdf5', fat_bandstructure)

I would appreciate any guidance or suggestions on how to extract and interpret this information.

13

General Questions and Answers / Re: Difference Between electrode_extension_lengths and equivalent_electrode_lengths

« Last post by Anders Blom on March 27, 2026, 19:55 »

Check the Tip in https://docs.quantumatk.com/intro/intro_tutorials/electron-transport-Si-p-n/electron-transport-Si-p-n.html and see if that answers your question

14

General Questions and Answers / Re: changing display format in builder

« Last post by Anders Blom on March 27, 2026, 19:52 »

I don't think there is a keyboard shortcut to switch the rendering mode, so you might have accidentally hit a bug (which was more usual in the past) where atoms turned into single dots.

I personally hate the advice to "just reboot", but graphics settings are not persistent, so next time you start Nanolab all should be back to usual :-)

Otherwise the Graphics settings are in the right-hand add-on panel in the Builder.

15

General Questions and Answers / Different results of the same device（help needed）

« Last post by sirisue on March 24, 2026, 13:44 »

I want to reproduce my senior's design, but he used the 2021 version while I'm using the 2025 version. After copying his components over, we saw a 4-5 order of magnitude difference in the off-state current. Then I directly ran his Python file, but got the same result. Can someone tell me why this is happening? Would reverting to the 2021 version solve this problem? If so, could you provide me with a PBS file that works for the 2021 version?

16

General Questions and Answers / Define a custom dictionary for NRLTightBindingParameters

« Last post by sukhito teh on March 20, 2026, 16:18 »

Dear developers and users,
May I know how do I define NRLTightBindingParameters instead of parsing from the file?

Thank you for your attention.

17

General Questions and Answers / Re: changing display format in builder

« Last post by Chaoning on March 19, 2026, 03:38 »

sorry, v2023

18

General Questions and Answers / Re: changing display format in builder

« Last post by Chaoning on March 19, 2026, 03:36 »

my version is 2013, "graphics" is at the right of the window of "builder"

19

Scripts, Tutorials and Applications / Re: Tutorials from the past

« Last post by filipr on March 16, 2026, 10:43 »

All documentation and tutorials are available online: https://docs.quantumatk.com/index.html

The online documentation is living: pages are changed, created and deleted with every release as the program undergoes changes as well. It is therefore almost impossible to keep links alive. If a link is dead you can maybe find the up-to-date equivalent page by searching the documentation using the search field or using Google or another search engine with "<query> site: docs.quantumatk.com"

20

General Questions and Answers / Re: python.exe Fault Leading to Crash with Exception 0xc0000409

« Last post by filipr on March 16, 2026, 10:29 »

Can you share the script for the calculation that causes this problem?