<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Giovani, <div><br></div><div> have you tried with mixing_fixed_ns?</div><div><br></div><div> Could you please provide your affiliation?</div><div><br></div><div><br></div><div>Regards,</div><div><br></div><div><br></div><div>GS</div><div><br></div><div>mixing_fixed_ns<br><div><div>Il giorno 29/mar/2011, alle ore 18.16, Giovani Faccin ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi all!<br><br>Is it possible, in a LDA+U calculation, to fix the starting_ns eigenvalues for the entire calculation run, instead of just the second interaction?<br><br>Specifically, I'd like to be able to track how a certain electronic configuration's associated energy varies when other parameters (ex: atomic distances) change. But in order to do that, I need to be able to impose specific electronic configurations for the system, even if those configurations are not the global energy mininum. <br>
<br>Can that be done in QE?<br><br>Thanks!<br><br>-- <br>Giovani<br><br><br>
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