I want to perform a spin-polarised cell optimisation calculation using DZVP-MOLOPT-SR-GTH and PBE-D2. What are the parameters that needs to be included in the input file? I have a heterostructure where I have removed periodicty along X and Y direction and put of vacuum of about 15 angstroms in the z direction. -- 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/e6cfad58-60d2-410c-a189-51127e0f6b9cn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/e6cfad58-60d2-410c-a189-51127e0f6b9cn%40googlegroups.com</a>.