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Messages - Pieter Vancraeyveld

Pages: 1 [2]
16
Hi Aanand,

You have run into the issue that DDOS currently does not support devices with transverse electrode repetitions. We will make sure to address this in the next release.

In the meantime, you can run PLDOS using the LDOS method as follows:
Code
projected_local_density_of_states = ProjectedLocalDensityOfStates(
    configuration=configuration,
    method=LocalDeviceDensityOfStates,
    energies=numpy.linspace(-4, 3, 351)*eV,
    kpoints=kpoint_grid,
    contributions=All,
    self_energy_calculator=RecursionSelfEnergy(),
    energy_zero_parameter=AverageFermiLevel,
    infinitesimal=1e-06*eV,
    density_mesh_cutoff=75.0*Hartree,
    processes_per_energy=All,
    )

Does this solution work for you?

Sorry for the inconvenience,
Pieter


17
Can you share the input scripts and log output of the device and PLDOS calculations?

18
General Questions and Answers / Re: Error during runing
« on: June 10, 2020, 08:47 »
The file containing your job manager settings has been corrupted. Please remove $HOME/.vnl/Jobs_2019.12.hdf5 and restart QuantumATK Nanolab.


19
Could you tell us what platform you are using (windows, mac, ubuntu, ...) and send us the nc-file that is causing problems?

20
General Questions and Answers / Re: parallelization and ATK
« on: April 19, 2016, 08:56 »
Dear Guangping,

ATK's FastFourierSolver and FastFourier2DSolver can indeed benefit from OpenMP threading, but do no take advantage of MPI parallelization. Many other components in ATK are however both OpenMP and MPI parallel.

If you share a script of an example calculation I would be happy to go over the parallelization potential of the different steps in the calculation.

Best regards,
Pieter

21
Dear Touseef,

We are aware of this issue and will have a fix available in the next release.

For now, you can use the following work-around: open $HOME/.vnl/main.ini and add the following text:
Code
[MainStack]
size=@Size(974 518)
position=@Point(0 0)
maximized=false

22
General Questions and Answers / Re: parallelization and ATK
« on: January 14, 2016, 10:12 »
Dear Sathyajit,

You are correct to assume that ATK has several levels of parallelism. It is however rather difficult to give you a comprehensive overview as it depends on the configuration (bulk, device or NEB), the types of analysis and finally the chosen options/algorithms.

If you can share a script for a representative calculation, it will be easier to provide you with the information you need.

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