[Pw_forum] Fixing starting starting_ns_eigenvalue

[Gabriele Sclauzero]

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
   PH H2 462, Station 3, CH-1015 Lausanne

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