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Questions and Answers / DFT-1/2 default parameters
« on: August 26, 2021, 09:52 »

I have a question regarding DFT-1/2 default parameters for each element. Since we need to consider the surrounding atoms of specific element in each compound, I was wondering how QuantumATK deals with that. Does it considere default values for each element regardless of the surrounding atoms or it automatically adjusts the parameter based on the surrounding atoms?



I tried to send a message via forum but it was not possible. It seems that it has been blocked.

Dear Anders,

Is there any way that I can send my script to you?

Thanks for considering my request.

Dear Anders,

Thanks for your explanation. The transmission spectral of my system is so sensitive to the number of k-points and when I increased the number from 7 to 50 by choosing random numbers in between I got completely different results.


I need to know how to choose the correct number of k-point (kA and kB) for calculation of transmission spectrum.


Questions and Answers / Re: Spin transport
« on: September 29, 2020, 00:06 »
Dear Petr,

Is it a good idea to compare the band structure of a material based on spin-polarized calculation with Hybrid functional (HSE06) in PW basis sets and then find the best U in LCAO-spin-polarized method to match the obtained bandstructure (to predict the U value)?

I mean repeat the structure in x and y directions (2*2) and then re-optimize the cell and structure. Then calculate phonon bandstructure. ;)


I have one suggestion that may help you. Consider bigger cell for phonon calculation.

Questions and Answers / Re: Spin transport
« on: August 28, 2020, 14:47 »
I also have a general question about zero dimension magnetism (e.g. isolated Fe atoms). Is it possible to study this property by DFT implemented in QuantumATK?

Questions and Answers / Re: Spin transport
« on: August 24, 2020, 16:14 »
Dear Petr,

Thanks for the references. Does QuantumATK support Linear response theory to estimate U parameter? if not, how can I determine correct value for U parameter for a new structure that has not been studied before?

Questions and Answers / Re: Spin transport
« on: August 19, 2020, 18:27 »
For electronic properties such as bandstructure and DOS, I am sure that we need Hubbard model. However, in case of electron transport I am not sure. Could you please give me a reference for more study about that?


Questions and Answers / Spin transport
« on: August 18, 2020, 14:45 »

I have a question related to the following tutorial:

In the calculation part, the Hubbard parameter (U) was not used for Fe. Is there any reason for that?



Is it possible to use Monte Carlo simulation for calculating the exchange couplings in QuantumATK?

Questions and Answers / Re: Error during phonon calculation
« on: June 22, 2020, 13:42 »
I have had this issue before, "EXIT CODE: 9". I think it is due to the shortage of available RAM.
Try to use less process instead of 16 cores. Maybe 8 cores can work.

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