Dear CP2K community, I am doing the geometry optimization of the first excited state, and I find myself encountering challenges with the default excited state force convergence settings. Is there a method to specify the force convergence value and the maximum number of iterations for excited state forces? It appears that the default is set to E-10, but I am interested in increasing it to E-7. During my calculations, the job seems to exhibit erratic behavior in the excited state forces calculation after a certain number of steps. To illustrate, I have attached an output and input file. In step 9, the excited state forces do not converge, displaying an unusual pattern. I am wondering if there is a way to add a specific section in the input file to have better control over these behaviors. Any insights or suggestions you can provide would be highly appreciated. Thank you for your time and assistance. Best regards, Lili -- 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/b50a3de8-817b-4ff4-8a3e-5ac787132f86n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/b50a3de8-817b-4ff4-8a3e-5ac787132f86n%40googlegroups.com</a>.