Jayendra Kagat

4 Questions 3 Answers 0 Followers

Questions related from Jayendra Kagat

How to find a K_point path for band structure calculation using Quantum espresso?

i want to find the K_point for band structure calculation. Some peoples remanded me to use material cloud to find out the best K_path and xcrysden for K_points but i am not finding the actual band...

23 March 2023 9,400 2 View

relax and vc relax done befor or after scf convergence in quantum espresso?

i am trying to find out the band gap of a material using quantum espresso. so what should i have to do before relax and vc-relax or scf and nscf convergence?

29 August 2022 7,583 1 View

Hello guys, iam doing band structure calculation using Quantum espresso. But i am getting empty "gnu" file. So what could problem in my bands.in file?

Here i am attaching my input and out put files. and i am getting empty ".gnu" file.

04 August 2022 3,552 1 View

When I increase or decrease the K-mesh the total energy reman same in all out full files, and I am doing this dft calculation by quantum espresso ?

The total energy in different different K-mesh is constant in dismal. Is this problem related to input file or software problem...?

12 April 2022 6,081 8 View