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41

Hi, guys!

I am practicing Quantum ATK software by following some tutorials..

but I found that my version seems to be the lateset one, so I could not find some options from the manual.

For instance,

what is the option in Workflows that enables loading the previous data to use as a starting point?

I guess it was "Analysis from File" but now I cant find the exact name.

Thanks in advance!
42
General Questions and Answers / Zero bias transmission
« Last post by AsifShah on March 5, 2024, 17:26 »
Dear Admin,
Does zero bias transmission include scattering across an interface with defect or it is ballistic?

If ballistic, why am I observing an increase of transmission in conduction and valence bands with defect at interface with respect to pristine interface?
43
The easiest way to set up an electric field across a molecule would be add the metallic plates on either side of the molecule, sort of like how we did in this tutorial: https://docs.quantumatk.com/tutorials/opening_a_band_gap/opening_a_band_gap.html

Then molecular polarizability is the derivative of the dipole moment (see https://docs.quantumatk.com/manual/Types/ElectronDensity/ElectronDensity.html#usage-examples) as  function of the field strength.
44
A pristine material, i.e. a perfectly periodic crystal, has an infinite mean free path by definition. The only reason we speak of a MFP is because there is some kind of scattering source that breaks this periodicity, such as edge roughness, dopants, or indeed temperature. The closest to what you might be looking for (undoped, perfect 2D material) is probably then to introduce some randomness due to thermal vibrations, using the SpecialThermalDisplacement method (https://docs.quantumatk.com/manual/Types/SpecialThermalDisplacement/SpecialThermalDisplacement.html), and then proceed just like the tutorial (updated link: https://docs.quantumatk.com/tutorials/elastic_scattering_impurity_in_si_nanowire/elastic_scattering_impurity_in_si_nanowire.html)
45
PAW-GGA-LCAO should work fine, although there are some other details in PAW that might not work. You could also use the planewave calculator with PAW.

Yes, there is no predefined +1/2 parameters for Pr (or in fact a lot of exotic elements). I would probably recommend GGA+U for Pr, but either way you will need to fit the parameter.

46
Yes, this is expected for most semiempirical models, as they only contain parameters for the electronic structure, not forces and stress, and hence cannot be used for geometry optimization, MD, or phonons. The exception is DFTB, which typically works for all that.
47
Should work in newer versions, but not in older like 2021.
48
Hello, all.

I want to determine the electron mean free path of  1T' MoTe2/TaS2  nanoribbon. I have gone through the ATK tutorial (but it was for the case when doping was present). As I have pristine 1T' MoTe2 nanoribbon, how can I find the mean free path here?
Thank you in advance.

49
Dear Sir/Madam,
Could you please tell me the procedure for calculating the following properties for the fullerene:
1. How to calculate the magnitude of molecular polarizability (ALPHA) using QuantumATK?
2. How to apply electric field for a molecule for performing only eigen value calculation (energy gap calculation)?
The structure is attached herewith.
Waiting for your kind reply.
50
General Questions and Answers / Re: M3GNET
« Last post by Julian Schneider on February 28, 2024, 22:26 »
The log shows only the CPU processes and threads, not the CUDA cores.

If you have more CPU cores, you can increase the OMP_NUM_THREADS to use more threads, which will normally speed-up the CPU part simulation, but it does not neccessarily speed-up the GPU part.
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