[CP2K-user] [CP2K:22198] Converge EPS_SCHWARZ and CUTOFF_RADIUS for hybrid functionals

['Max H' via cp2k]

Dear all,

I plan on doing some single point calculations with the PBE0 functional and 
a ccGRB basis and would appreciate advice on the selection of appropriate 
parameters, because I have not found information of sufficient detail.

I read in the recent review (JPhysChemB, "The CP2K Program Package Made 
Simple") and in various other sources that the EPS_SCHWARZ and 
CUTOFF_RADIUS parameters are crucial for accuracy and computational 
efficiency.

What is the typical approach to converge these values? Are single-point 
calculations with one SCF cycle sufficient as soon as energy convergence is 
observed (comparable to the convergence protocols for CUTOFF and 
REL_CUTOFF)?

When studying metallic systems, which values of CUTOFF_RADIUS can be 
expected?
Supposing that the CUTOFF_RADIUS did not converge at half the smallest cell 
dimension, is the best approach then to set MULTIPLE_UNIT_CELL 2 2 1 (xy 
periodic system) in the &CELL block or do special restrictions arise?

I appreciate your kind advice.

Best,
Max



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