Dear Giovani,
have you tried with mixing_fixed_ns?
Could you please provide your affiliation?
Regards,
GS
mixing_fixed_ns
Il giorno 29/mar/2011, alle ore 18.16, Giovani Faccin ha scritto:
> 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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? Gabriele Sclauzero, EPFL SB ITP CSEA
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