[Pw_forum] Fixing starting starting_ns_eigenvalue
Giovani Faccin
faccin.giovani at gmail.com
Tue Mar 29 18:16:22 CEST 2011
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
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