Dear All,<br><br>Is there a way, how one can calculate the Total Energy with previously calculated wave-function, but without the "scf procedure"?<br>E.g. I have a wfn/kp file calculated with applied potential, but I would like to know, what is the energy of this system and electronic structure without the potential.<div>Can just restarting with the wfn/kp file and running a single scf step do the job? </div><div><br></div><div>Thank you for your thoughts!</div><div>Regards,</div><div>Ondrej</div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/be80ee1e-c7e3-4b80-9518-3e97c3f9c0dbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/be80ee1e-c7e3-4b80-9518-3e97c3f9c0dbn%40googlegroups.com</a>.<br />