Bruno Poti e Silva

2 Questions 12 Answers 0 Followers

Questions related from Bruno Poti e Silva

DFT + U + SOC for Band structure calculations protocol for castep?

I'm trying to calculate band structure adding SOC + Hubbard model for my system, but when i put this parameters in the same time, the calculation failed with error message Error,...

13 February 2023 2,148 2 View

Transition moment dipole and Transitions probabilites using CASTEP code

Hi, I would like to know if there is a form to obtain transition moment dipole and respective transitions probabilities from Castep Calculations. If there is, how to proceed to obtain this results.

01 January 1970 3,496 0 View