Dear Frederick, Thank you very much for the answers. Even using the default (ESTIMATE) I still get the same errors. I have decided to attach the input of my calculation in case you can find any other error that may be related or, taking advantage of your expertise, if you can suggest any other kind of change that may speed up the calculation time. Best, Santiago Movilla -- 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/1fb0d85b-d7a8-420d-be66-9cf4fc40b2ebn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/1fb0d85b-d7a8-420d-be66-9cf4fc40b2ebn%40googlegroups.com</a>.