Dear CP2K community, I have done a GEO_OPT for alpha glycine and then using the .xyz file of this calculation, I have done a CELL_OPT. Output file shows the convergence and final lattice parameters correctly (alpha=gamma=90, beta=110.083320), however, the resultant topology from .xyz file has different cell results, i. e. the beta angle reduced to 90 degrees (not Monoclinic anymore). Why does this happen? How can I get the correct topology file? Please kindly find the attached files. -- 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/9a58f4fe-d768-4018-b341-754569d9878bn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9a58f4fe-d768-4018-b341-754569d9878bn%40googlegroups.com</a>.