Bruno Poti e Silva

3 Questions 20 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 2,231 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 3,572 0 View

Error in band structure calculation using CASTEP

Dear colleagues, I'm trying to calculate band structure using HSE06 functional, but the message error occurs ERROR: Shifted MP set detected/supplied - unshifted MP k-point set required for an...

01 January 1970 6,246 13 View