[CP2K-user] [CP2K:22071] r2SCAN CUTOFF convergence

['Max H' via cp2k]

Dear all,

I am trying to implement the r2SCAN functional for my calculations and 
struggle to converge the values for the CUTOFF and REL_CUTOFF. As some have 
observed earlier, it is difficult to get the accuracy below 10^-3 Hartree 
and I encounter the same challenge for my system (Cu, O, C and H).
I tried the following steps to resolve this issue, albeit without success:

   1. Raise CUTOFF systematically up to 3000 at REL_CUTOFF 100 (same at 
   200).
   2. Apply smoothing in the XC_GRID section, e.g. XC_DERIV SPLINE3_SMOOTH 
   and XC_SMOOTH_RHO NN10 (and NN50).
   3. Use the GPAW method instead of GPW (as some noted that CUTOFF 
   convergence is easier).

I have been using the DZVP-MOLOPT-SCAN-GTH basis sets and the GTH-SCAN 
pseudopotentials for the tests with GPW and the 6-31G* basis set for GPAW.
The input files are attached (although I left out the exact structures, as 
the problem should be quite general).

I would appreciate your suggestions to solve this issue or point it out if 
I made an obvious mistake.

All the best,
Max

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