M Munib Ul Hassan NOOR Ul Taqi

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Questions related from M Munib Ul Hassan NOOR Ul Taqi

Where to get .cif for MoS2 bilayer in AA- and AB-stacking?

Hello researchers , I am working with 2D materials. I need .cif of Bilayer MoS2 in AA-3R and AB-2H stacking. Please recommend a source. Thank you.

07 November 2023 9,377 1 View

How to calculate built-in electric potential in Janus 2D materials using quantum espresso?

Hi everyone, I am doing DFT study on Janus 2D materials using quantum espresso. These materials exhibit built-in electric field perpendicular to their surface which tune their properties. How this...

08 April 2023 9,589 0 View

How to solve "c_bands: 4 eigenvalues not converged" problem in quantum espresso SCF calculations?

Hello researchers, I am doing DFT via Quantum espresso 7.1, usually during convergence tests or actual calculations I usually encounter a problem in SCF.out stating that "c_bands: __(1,2,3 or...

25 March 2023 7,834 2 View