Dear all,I have performed a UKS calculation with charge set to 0 and multiplicity =1 (even number of electrons in the system). I have made around 15 attempts with UKS False, smearing on, different minimizes, preconditioners and all of them failed to converge the SCF. In one of those trials, the SCF struggled to converge and converged after many steps. I terminated the simulation forcefully and got the following in the output even for the converged SCF steps.Integrated absolute spin density : 59.3323737862 Ideal and single determinant S**2 : 0.000000 29.954091 For multiplicity set to 1, the values are unrealistic indicating severe spin contamination and the results seem wrong. I have attached the input file. Can someone please help me in mitigating this issue?I will be very thankful for your help. -- 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/3e11c6e5-ee09-44e6-9f04-004fdafe04ben%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/3e11c6e5-ee09-44e6-9f04-004fdafe04ben%40googlegroups.com</a>.