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

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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Is it possible to calculate dense of state by using cp2k+sirius #994

Open LM99v opened 1 month ago

LM99v commented 1 month ago

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 commented 1 month ago

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).