Dear
ASSIDUO Network,
Thanks for your reply.
Here, the non-scf computation mentioned is based on a converged result from scf computation. And I think this non-scf computation is necessary in some task, for example, computing band structure, DOS and some optical properties for large system. Programs like VASP (ICHARG keyword control it) and PWmat give option to do non-scf calculation. I am not sure CP2K have a same module to do non-scf. If some similar keywords exist, please let me know. Thank you so much.
Best regards.
Dongbo Wang