Is it possible to calculate dense of state by using cp2k+sirius

[LM99v]

cp2k can calculate PDOS with quickstep, and is it possible to work with SIRIUS to get the DOS? To calculate the DOS, does SIRIUS support k-points or just gamma point?

[toxa81]

Hi @LM99v ! Sirius supports both k-points and Gamma-point only. There is an API to fech Fermi level and KS eigen-energies from Sirius, then the computation of DOS becomes a trivial task on cp2k side (which, to be honest, somebody has still to do).