[QE-users] SIC function in CPV relaxation

[Paolo Giannozzi]

On 7/10/23 14:23, Xichen Hu wrote:
> 
> I am trying to use self-interaction correction feature in cp.x package 
> to do a relaxation task, but it seems like there are some functions 
> which haven’t been implemented yet.

The SIC functionality was implemented many years ago, but nobody 
maintained them, so it has been disabled. You may try to comment out the 
check and see what happens, but it is unlikely to work. It may still 
work in some old versions of QE (how old? no idea, very old presumably)

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216