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Are you coloring by value or by phase?
Thankyou for your reply Sir, we are trying to color it by value. It would be very helpful if you can suggest me how to modify the range of the color legend.
General Questions and Answers / Re: error in mpiexec.hydra
« Last post by Anders Blom on September 14, 2023, 19:25 »
To troubleshoot something like this, I would try a few things

* Can you run a trivial command in parallel, like mpiexec.hydra -np 4 echo "hello".
* Is parallelization across nodes set up correctly in general on the cluster? Can you run mpiexec.hydra -np 4 -localonly echo "hello".
* Is your path set up correctly, so that mpiexec.hydra actually points to our binary? Same for atkpython
* Always use the latest version of quantumatk. We released 2023.09 just this month
* Make sure the test system is really small (start with 1 Au atom), to exclude problems like running out of memory
* Add the -v option to mpiexec, it will print tons of debug information
General Questions and Answers / error in mpiexec.hydra
« Last post by rebacoo on September 14, 2023, 12:51 »
Dear QuantumWise staff:
  Recently, i've installed the QuantumATK-2022.03 in Rocky linux8.8 system, i find the parallel computation cannot be performed (PS: Single-core computation is ok. i mean: atkpython ***.py > ***.log& ) . when i use mpiexec.hydra, it doen;t work. the error message is as follows:
[atk@cluster ~]$ mpiexec.hydra -np 4 atkpython
=   PID 64882 RUNNING AT cluster
=   EXIT CODE: 11
   Intel(R) MPI Library troubleshooting guide:
How to deal with this question? thank you very much
General Questions and Answers / Re: Change fermi level in OpticalSpectrum
« Last post by sukhito teh on September 14, 2023, 03:19 »
Thank you for your help
QuantumATK V-2023.09 Release Webinar: Highlights of New and Enhanced Features

Join our FREE online event to learn about the new and enhanced features and performance improvements in the latest QuantumATK V-2023.09 product release.

Register for the webinar here.

- Enhanced ease-of-use of training Machine-Learned FFs with new predefined Workflow Builder blocks and templates
- New interactive Interfaces Builder for building multilayer structures
- New Accelerated molecular dynamics method for crystallization
- New Thermochemistry pyrolysis tools to predict gas phase composition in surface processing
- Integrated Charged point defect and defect diffusion simulation frameworks
- Major speedup in bandstructure simulations with Tight Binding models for up to million atoms
- Efficient and simplified deformation potential extraction for large nanostructures to evaluate electron-phonon coupling
- New analysis of spectral and thermal current/conductance in Transmission Analyzer
- More interactive IV Characteristics Analyzer and possibility to analyze inelastic current
- New Finite Bias Spin Transfer Torque (STT) Study Object & Analyzer to evaluate the write performance of STT-MRAM
- New Heisenberg Exchange Analyzer for exchange couplings and Curie temperature

Synopsys Webinar Speakers:
- Mattias Palsgaard, Senior Applications Engineer, Synopsys QuantumATK
- Vaida Arcisauskaite, Senior Applications Engineer, Synopsys QuantumATK
- Bo Lu, Senior R&D Engineer, Synopsys QuantumATK

Learn more about the new QuantumATK V-2023.09 release here.

Date: 21st of September, 2023
Time 1: 8 a.m. BST
Time 2: 5 p.m. BST
Duration: 1 hour (including Q&A session)

You are welcome to ask questions throughout the webinar or at the end during the Q&A session.
Contact us for more information at
Register for the webinar here.
Can the impact ionization coefficient be calculated for the 2022 version? Is there a script to refer to?
General Questions and Answers / Re: DFTB basis set
« Last post by Anders Blom on September 13, 2023, 03:55 »
This is not possible because unlike DFT, the DFTB basis sets are not just for the atoms themselves, but also contain pairwise interactions. So, all elements must be contained in the same parameter set, which obviously is a strong limitation on the applicability and transferability of DFTB.

If your goal is to run "quick-and-dirty" and somewhat approximate calculations, then I would go with the SingleZetaPolarized basis set in QuantumATK's LCAO-DFT model. It will be slower than DFTB  but orders of magnitude faster than plane waves, and also a lot faster than our default LCAO PseudoDojo basis sets.
General Questions and Answers / Re: Change fermi level in OpticalSpectrum
« Last post by Anders Blom on September 13, 2023, 03:50 »
If you need a real physical shift of the Fermi level, this would have to be done with doping. This can either be done with actual dopants, which puts limits on how low concentration you can use, and you need to simulate a large supercell no matter what, or you can use implicit doping as we do in several examples; see
General Questions and Answers / DFTB basis set
« Last post by jalmeida on September 12, 2023, 16:23 »

Please, is it possible set different basis set for different atoms in DFTB scheme? I have a system cluster-molecule-cluster, and I want to keep the symmetry closer to fcc bulk structure. I used the Wulff constructor and I want to optimise with clusters of different sizes. I suppose that for ~20 Au atoms the LCAOCalculator will be nice. However, more than 100 atoms for each cluster, I suppose it is better use DFTB. The gold is coordinate with sulphur and my molecule contains C, N , H and Fe. Seeing the AtomicData page on documentation, I believe that could be good use the basis set auorg-1-1 for the Au, mio-1-1 for H,C,N and S, and trans3d-0-1 for Fe. However, how can I do this?
General Questions and Answers / Change fermi level in OpticalSpectrum
« Last post by sukhito teh on September 12, 2023, 08:51 »
Dear developers and users,
May I know if there is a way to change the fermi level in calculation of optical conductivity? From what I understand, anomalous hall conductivity (AHC) can be calculated from optical conductivity at E=0. But with the default fermi energy, I can only calculate AHC at the fermi level. Thanks you for your time.

best regards,
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