[CP2K-user] [CP2K:22172] Re: Issues with HSE06 calculations

[Lorenzo Lagasco]

Ok, I'm gonna test your suggestions. Thanks a lot!

Best,
Lorenzo Lagasco

Il giorno mer 8 apr 2026 alle ore 13:08 Frederick Stein <f.stein at hzdr.de>
ha scritto:

> Dear Lorenzo,
> Regarding the oscillations, you may need to decrease EPS_DEFAULT and
> EPS_SCHWARZ. With OT, you may also try other preconditioners and try to
> lower ENERGY_GAP in the OT section. I am also not sure whether
> PBE-pseudopotentials are suitable with HSE06 and should be replaced with
> pseudopotentials optimized for hybrid functionals (PBE0).
> HSE06 is generally more expensive than PBE but you may try to
> set SCREEN_ON_INITIAL_P T in the HF section (at the expense of a lower
> EPS_SCHWARZ) to decrease the number of necessary integrals. The runtime of
> the second step should be significantly lower than the first SCF-step. To
> achieve that, you should set the MAX_MEMORY keyword and increase its value
> to fit as many integrals into RAM as possible. If there are still too many
> integrals to be recalculated, you can reduce the number of MPI ranks while
> increasing the number of OpenMP threads per MPI rank (and MAX_MEMORY).
> It may also help to increase the print level and as soon as the accuracy
> looks fine, to post a timing report of a few SCF steps for further advice
> by either using a larger value of EPS_SCF or adding
> IGNORE_CONVERGENCE_FAILURE
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.IGNORE_CONVERGENCE_FAILURE> to
> the SCF section.
> Best,
> Frederick
>
> Lorenzo Lagasco schrieb am Mittwoch, 8. April 2026 um 11:11:34 UTC+2:
>
>> 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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