[CP2K-user] [CP2K:12928] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.

Nat sf1... at gmail.com
Wed Feb 26 18:09:06 UTC 2020

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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