I use the cp2k to do the structure optimization. When I use 2*2*@ supercell, everything is fine, but if I use 4*4*4 supercell. It shows "GEOMETRY wrong or EMAX_SPLINE too small!". I'm so confused. Someone could help me? Thank you very much! -- 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/e88bbadb-c3b6-4c3d-a58f-13fd0982cec8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e88bbadb-c3b6-4c3d-a58f-13fd0982cec8n%40googlegroups.com</a>.