Prateek Ahuja

2 Questions 4 Answers 0 Followers

Questions related from Prateek Ahuja

Why "c_bands: 2 eigenvalues not converged" message appears in nscf calculation using Quantum Espresso ?

Hello all, I am trying to get the band structure of a 3x3 phosphorene sheet. In nscf calculation part , I get message written in "out" file which says: "Band Structure Calculation Davidson...

02 November 2017 8,165 2 View

How to choose "kpoints" while using quantum espresso?

I am using quantum espresso for band structure calculation and I am beginner in using this software. How the nat is decided? As I read in manual that nat defines "no of atoms in unit cell". When...

20 May 2017 7,414 8 View