Hello everyone, I am testing the periodic GAWP calculations in cp2k with jorge-DZV-DKH basis set (10.1063/1.3072360; 10.1080/00268976.2010.499377; 10.1016/j.theochem.2010.09.007; 10.1016/j.cplett.2015.11.013), which requires the Douglas–Kroll–Hess 2nd order scalar relativistic calculations requested relativistic core Hamiltonian. For iodine it seems to be working. However, there is no data about ALL potentials for all other elements heavier than Kr. As I understand, the only unknown parameter of these ALL potentials is rloc, which is the range of Gaussian ionic charge distribution. May anybody help to find them for all other elements in Rb-Rn range? Or maybe they can be calculated somehow... At least I found out that rloc is the same for all potentials and GTH-PBE potentials for many H-Kr elements, but not for all. As far as I understand, they are different for B, C, N, O, F, Na, Mg, Zn, and I. Daniil -- 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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/d770322f-2976-4b00-bed9-351a3fddabc6n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/d770322f-2976-4b00-bed9-351a3fddabc6n%40googlegroups.com</a>.