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Messages - rounoknaimniloy

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1
From low level entity I can get H(k)  & S(k). But not real space hamiltomian? .

2
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
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
I am willing to model FE-FET(Ferroelectric FET) in quantumATK. How can I do it in qunatumATK? Any suggestions is appreciated.

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