Dear all, I am trying to run a NEB calculation of a methyl diphosphate (MeDP) hydrolysis reaction in water at the PBE-D3 level of theory. I have the RS and PS structures minimized at the mentioned level with no problem. The problem i am encountering is that the calculation stops at the first scf wavefunction optimization. If i use diagonalization (method used in the minimizations), it stops just at the starting of the process, with no evaluation. With Orbital Transformation, the calculation was able to finish the first scf process of the first half of the nodes (first 10), and then stops without starting the other half. I attach a tar file with the input and all the structures/files to reproduce the calculation. Thank you in advance. -- 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/8c5135bf-9209-44a2-8613-4d6908661a5bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/8c5135bf-9209-44a2-8613-4d6908661a5bn%40googlegroups.com</a>.