Hi all! 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?
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. Can that be done in QE? Thanks! -- Giovani -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110329/8ecf1c4c/attachment.htm
