Messages

1

General Questions and Answers / Re: Crystal Structure InGaZnO4

« on: September 12, 2022, 22:55 »

Hi,

You can use the Databases option to find the structure from Material Project or COD.

2

General Questions and Answers / Re: charged_defects

« on: August 1, 2022, 10:16 »

Dear Anders,

Thanks for your reply. Is there any tutorial about how I can add my structure into SMW?

Thanks

3

General Questions and Answers / charged_defects

« on: July 26, 2022, 15:23 »

Hello,

I have a question regarding the following tutorial about charged defects formation energy.
https://docs.quantumatk.com/tutorials/charged_defects/charged_defects.html

It is mentioned that "E_VBM is the valence band maximum as given by the ATK band structure calculation for the bulk material of study". My question is how QATK takes VBE? because if we draw the bandstructure via the available tool for that in QATK, then automatically the Fermi energy is set at zero and all the bands are shifted accordingly. So the printed VBE is not the absolute VBE and it is VBE+E_fermi shifting. Am I right? if yes, how one can determine the correct value for VBE via QATK for charge defect calculations?

Thanks

4

General Questions and Answers / DFT-1/2 default parameters

« on: August 26, 2021, 09:52 »

Hello,

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?

Thanks,

5

General Questions and Answers / Re: Number of K-point for transmission spectrum

« on: April 17, 2021, 00:08 »

Hi,

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

6

General Questions and Answers / Re: Number of K-point for transmission spectrum

« on: April 15, 2021, 10:22 »

Dear Anders,

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

Thanks for considering my request.

7

General Questions and Answers / Re: Number of K-point for transmission spectrum

« on: April 14, 2021, 23:49 »

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.

8

General Questions and Answers / Number of K-point for transmission spectrum

« on: March 25, 2021, 17:07 »

Hi,

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

Thanks

9

General 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)?

10

General Questions and Answers / Re: Negative energy in phonon band structure calculation

« on: September 3, 2020, 19:03 »

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

11

General Questions and Answers / Re: Negative energy in phonon band structure calculation

« on: September 3, 2020, 15:20 »

Hi,

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

12

General 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?

13

General 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?

14

General 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?

Thanks

15

General Questions and Answers / Spin transport

« on: August 18, 2020, 14:45 »

Hello,

I have a question related to the following tutorial:

https://docs.quantumatk.com/tutorials/fe_mgo_fe/fe_mgo_fe.html

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

Thanks