Hamad Ur Rehman

4 Questions 1 Answers 0 Followers

Questions related from Hamad Ur Rehman

After vc-relax or relax calculation which parameters are used for calculation of bandstructure old or new one are used in scf and band calculation?

I have done relax calculation but do not know which parameters are used (new optimized parameters and what parameters are obtained from relax.out )for band calculation in scf.in file and band.in file.

27 May 2024 3,011 0 View

What should be the k points for hexagonal shape 2D material?

I have input file for 3D material but I reduced its dimension in 3rd direction. What should be the k points for 2D.

10 May 2024 6,531 0 View

How can I build an input file for hetero bilayers in quantum espresso?

I have knowledge about monolayer of material and does not know how can I build input file and can see the structure?

02 May 2024 4,693 3 View

How to calculate band structure of h-BN monolayer using Quantum Espresso?

Can anyone recommend me SCF parameters for band structure calculation or suggest me what input file should I keep in calculating band structure?

21 December 2023 3,819 1 View