Md. Mobinul Haque

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Questions related from Md. Mobinul Haque

How to remove a 'not converged' error during CASTEP phonon dispersion calculation?

When I try to calculate the phonon dispersion of a 2D material with the CASTEP module of Materials Studio, the calculation stops with 'Error: magres_apply_green_function_s2: not converged' Can...

27 June 2022 5,288 1 View

Is bandgap opening due to spin-orbit coupling a confirmation of the 2D material being a topological insulator?

In various 2D topological insulator materials (like halogenated arsenene and stanene cyanide), it is found that there is zero band gap without spin-orbit coupling (SOC) and a certain band gap with...

01 November 2021 7,462 2 View

How to obtain correct phonon dispersion for 2D materials using quantum espresso?

I am trying to reproduce the phonon dispersion of fluorinated arsenene (first obtained by Li Chen et al.; Sci Rep 6, 28487 (2016)) using quantum espresso. At first I have relaxed the structure and...

17 June 2021 3,205 0 View

Is it possible to run a SOC+HSE06 calculation with the CASTEP module in Materials Studio?

When I try to use spin orbit coupling by checking the box 'include spin orbit coupling' in the CASTEP Calculation dialogue box with the HSE06 functional and run the calculation, I get the...

21 May 2021 5,723 7 View