Hi, i am modeling a cathode material with cp2k and i am kinda new into this, i did put 1 as multiplicity in the input and i am running UKS calculations, at the end it gives me in the mulliken a spin moment of 2 corresponding of a 3 multiplicity material, can this happen if i did put 1 mult in the input? Should i proceed with the ''new'' multiplicity? Thanks 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/6e97ad51-ebcb-4327-90f9-72611a8a2567n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6e97ad51-ebcb-4327-90f9-72611a8a2567n%40googlegroups.com</a>.