Annafi Yaro Ado

3 Questions 2 Answers 0 Followers

Questions related from Annafi Yaro Ado

How to calculate LUMO and HOMO charge densities in quantum expresso?

Hello everyone could someone please help me with sample of input file for calculating HOMO and LUMO charge densities.

29 October 2023 1,791 0 View

I want calculate the homo and lumo charge densitie using quantum expresso how can i do that?

please i want calculate the homo and lumo charge densities using quantum expresso .please could some one help me with sample of the input file and the step to do that?

05 October 2023 4,428 2 View

I am trying to do band calculation using Burai software but i encountered the below problem, please your advice could help?

task # 0 from pw_readfile : error # 1 error opening xml data file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%...

19 December 2022 1,259 1 View