Re: [QE-users] Dielectric function and absorption with Lanczos

Dear Timrov, Thank you again! I'm completely new with these data... could you please explain to me how to use these columns to generate the plots?  Besides, can I use them to plot Real and Imaginary dielectric constant graphs? Em terça-feira, 25 de abril de 2023 às 05:29:18 BRT, Iurii TIMROV

Re: [QE-users] Dielectric function and absorption with Lanczos

Dear Jose, > My first question is, in this situation, should I create a supercell? Probably yes, I do not know this system so I cannot answer certainly. > I believe the Real and Imaginary parts of the Dielectric function are columns > 3 and 4. Yes > How can I use these data to plot a gra

Re: [QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})

Hello, I don’t know this system, but have you had a look at the structure for instance with xcrysden? It is like if you want to simulate a surface in the z-direction but with a very small vacuum. In addition, some distances look short, for instance Ni-Ni=1.42 angs. Is it normal? Maybe check fi