[CP2K-user] [CP2K:12930] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.

Krack Matthias (PSI) matthi... at psi.ch
Wed Feb 26 21:12:59 UTC 2020


Check CP2K_INPUT<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html> / FORCE_EVAL<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html> / AUXILIARY_DENSITY_MATRIX_METHOD<https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html> and have a look at
https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#BASIS_SET and
https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#list_BASIS_SET_FILE_NAME or
as well to define the auxiliary basis set using BASIS_SET AUX <FIT…>


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Nat
Gesendet: Mittwoch, 26. Februar 2020 19:09
An: cp2k <cp... at googlegroups.com>
Betreff: Re: [CP2K:12930] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.

Dear Matthias,

Thank you very much for your reply.  I saw that section in the tutorial and didn't understand the significance of it.  If you have time, do you exactly where in the input file to put these lines (below) from the ADMM section?  Should anywhere in the &XC section be OK?

I knew a PBE0 simulation would take longer than PBE, but I'm very surprised to find it's so much longer.  I think I would have to live to 100 for my current simulation to finish!  Thank you.

    ! use ADMM


      ! recommended, i.e. use a smaller basis for HFX

      ! each kind will need an AUX_FIT_BASIS_SET.


      ! recommended, this method is stable and allows for MD.

      ! can be expensive for large systems


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