Messages

1

General Questions and Answers / Re: How to extract real space hamiltonian from quantumatk

« on: January 27, 2023, 11:36 »

From low level entity I can get H(k)  & S(k). But not real space hamiltomian? .

2

General Questions and Answers / Why band structure & fermi energy is changing with fermi broadening temperature?

« on: January 7, 2023, 14:49 »

I was calculating band structure of nanoribbon a material. I have learned from the forum that 'Fermi Broadening temperature ' has no physical significant. I calculated band structure for different Broadening temperature.  I observed that fermi energy is shifting downwards. And there is significant changes in the band structure also. At 1800K I got dirac cone at gamma point but occupied states above the fermi energy. But at 4200k I got fermi level right with10meV gap which is not what I want. Can anyone please explain this to me?

3

General Questions and Answers / Job manager is not opening

« on: January 6, 2023, 17:34 »

I am using quantumatk 2019. Job manager is crushing evertime. How to solve it? I am using quantumatk in windows.

4

General Questions and Answers / How to extract real space hamiltonian from quantumatk

« on: January 5, 2023, 09:44 »

I have done LCAO Device calculation for a system(ML-Na3Bi). I used SG15-SO basis set.  Now how can I extract real space hamiltonian? I am using 2019 version of quantumatk.

5

General Questions and Answers / Can it possible to model Ferroelectric materials in spatial region in ATK?

« on: December 13, 2022, 10:31 »

I am willing to model FE-FET(Ferroelectric FET) in quantumATK. How can I do it in qunatumATK? Any suggestions is appreciated.