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Published 20 hours ago • verified publisher icon electronic-structure

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

Open LM99v opened this issue 9 months ago • 1 comments

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?

LM99v avatar May 13 '24 08:05 LM99v

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).

toxa81 avatar May 13 '24 12:05 toxa81