Prathap Kumar Jharapla

3 Questions 7 Answers 0 Followers

Questions related from Prathap Kumar Jharapla

There are no atomic vibrations, but the direction of force can been in Vibrational properties (CASTEP)?

I have been working on a system that consists of C, H, N, O. Vibrational properties have been calculated using CASTEP. while doing the analysis of these results, I have observed there are no...

18 October 2019 7,988 0 View

Is it possible that mBJ band gap decreases when compared with GGA for an insulator?

I am working on energetic materials, my system contains C, Cu, N and O. The band gap obtained with GGA is more than mBJ. Is it possible.

20 September 2019 5,302 5 View

How to shift Fermi energy to zero in VASP calculations?

Dear all, 1. My system is an insulator, but the bands in the conduction band have shifted below Fermi energy around (-0.6581). The gap which i have obtained is correct when compared to the other...

16 November 2018 3,330 4 View