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: <ol><li>Raise CUTOFF systematically up to 3000 at REL_CUTOFF 100 (same at 200).</li><li>Apply smoothing in the XC_GRID section, e.g. XC_DERIV SPLINE3_SMOOTH and XC_SMOOTH_RHO NN10 (and NN50).</li><li>Use the GPAW method instead of GPW (as some noted that CUTOFF convergence is easier).</li></ol>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 -- 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/683dde59-9bbd-4de0-8064-79c0501b8167n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/683dde59-9bbd-4de0-8064-79c0501b8167n%40googlegroups.com</a>.