[CP2K-user] [CP2K:22170] Issues with HSE06 calculations

[Lorenzo Lagasco]

Good morning,
I'm writing here because I'm facing some troubles with a HSE06 calculation,
in order to get info about band gap and atomic pdos from my system
(delafossite CuAlO2 with cumarin343 anchored above the surface). In
particular, following some hints from manual/seminars, I launched a
preliminar energy calculation GGA only (PBE). Then, I used the restart wfn
file for the following hybrid calculation.
However, the calculation is extremely slow (probably because I'm using only
1 node with 16 CPU), but also the energy fluctuates strangely among the SCF
iterations.
Here attached the input files of both PBE and HSE06 calculations, the
output for the former calculation (still running) and xyz system (395
atoms).
Thanks in advance for the help

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