I'm using the CG maximiser to optimise the cell parameter as well as the structure to do the test. however, I found that the cp2k program is stuck in a specific area and doesn't end the job or output any information further. The input and output files are attached. Thanks a lot 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/eeac9087-f44b-4515-aa60-5d690f1b4e93n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/eeac9087-f44b-4515-aa60-5d690f1b4e93n%40googlegroups.com</a>.