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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/c3c3e892-2681-4547-89a2-305e27f92b41n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c3c3e892-2681-4547-89a2-305e27f92b41n%40googlegroups.com</a>.