Messages

31

General Questions and Answers / Re: some gate-source point did not convergence in IV characteristic

« on: February 27, 2019, 09:17 »

It really depends on why they did not converge, but if we assume that they were close to converging, I suggest that you use the function "setCalculator", to set a slightly different calculator for those points and then run ".update()" again. This will only recalculate those points, with the new calculator. See the manual page for details: https://docs.quantumatk.com/manual/Types/IVCharacteristics/IVCharacteristics.html

32

General Questions and Answers / Re: Can we use ATK to calculate the real-space PDOS?

« on: February 26, 2019, 09:07 »

But why do you want spatial resolution then? You posted something with a length scale of nm, so that strongly implies many layers in the direction you wish to resolve. 

33

General Questions and Answers / Re: Can we use ATK to calculate the real-space PDOS?

« on: February 25, 2019, 20:28 »

You can give each layer of atoms a different tag, and then project on tags.

You may also use a device configuration of course, but I assume that you already considered that?

34

General Questions and Answers / Re: The spin magnetic tunnel junction cant get converged

« on: February 21, 2019, 16:21 »

Please see also the new document about convergence of this kind of system: https://docs.quantumatk.com/technicalnotes/spin_polarized_negf_convergence_guide/spin_polarized_negf_convergence_guide.html

35

Scripts, Tutorials and Applications / Re: How to run 2017 version py file

« on: February 21, 2019, 10:03 »

It looks like a syntax error from Python itself, and this has not changed between those versions. Also, I can run it without any syntax errors, so it seems to be an issue with the way you run it on the cluster.

36

Scripts, Tutorials and Applications / Re: How to run 2017 version py file

« on: February 20, 2019, 15:43 »

Yes, you can just call atkpython from the 2017 installation directory.

37

General Questions and Answers / Re: Geometry optimization not converging

« on: February 1, 2019, 12:46 »

Sounds like you should give it more time - 12 hours on 4 cores is probably not enough. Hard to say more without the log though.

I would also recommend that you use the PseudoDojo pseudopotentials instead. The OMX ones can be quite hard as described here: https://docs.quantumwise.com/manual/technicalnotes/atk_pseudo_basis/atk_pseudo_basis.html

38

General Questions and Answers / Re: Pseudopotential to use for Cr metal

« on: January 30, 2019, 14:21 »

We recommend the PseudoDojo pseudopotentials, hence the choice of them as defaults. Otherwise, I would recommend that you either use the same type as for the other elements, or test those that are available to find the best fit for your purposes.

39

General Questions and Answers / Re: Avoiding eggbox effect

« on: January 30, 2019, 14:19 »

Increase the density mesh cutoff.

40

General Questions and Answers / Re: Simulating Chromium thermal evaporation at different pressure on MoS2 FET

« on: January 30, 2019, 10:04 »

If you mean vapor deposition, you can sue this example: https://docs.quantumwise.com/tutorials/deposition/deposition.html

41

General Questions and Answers / Re: Plane-wave_HSE06

« on: January 30, 2019, 10:03 »

No, not yet. We are using it internally, but it is too early to say which form we will use when presenting the examples.

The methodology used in our implementation is described here: https://docs.quantumwise.com/manual/technicalnotes/hybrid_functionals/hybrid_functionals.html

42

General Questions and Answers / Re: SCF calculation during DOS calculation

« on: January 30, 2019, 09:58 »

No, you may use what is called "Analysis from file" as described here: https://docs.quantumwise.com/tutorials/compute_from_converged_simulations/compute_from_converged_simulations.html

43

General Questions and Answers / Re: Spin Density

« on: January 28, 2019, 14:49 »

You can calculate the electron density for a specific spin component, as described here: https://docs.quantumwise.com/manual/Types/ElectronDensity/ElectronDensity.html

Is that what you are looking for?

44

General Questions and Answers / Re: Error : The optimization of the polarization energy failed

« on: January 25, 2019, 09:07 »

Which method to calculate the MEP are you referring to?

45

General Questions and Answers / Re: Ionic Liquid based 2D FET

« on: January 25, 2019, 08:48 »

It is true that QuantumATK does not have any built-in functionality for ionic liquids, but if you know the structure of it, it is possible to build or import it, and then add it.

However, your second approach is probably more feasible. It sounds very much like the approach that is often used, and which is described in this tutorial: https://docs.quantumwise.com/tutorials/inas_p-i-n_junction/inas_p-i-n_junction.html
I suggest you take a look, and see if it can be adapted for your purpose.