[Pw_forum] problem with hybrid functionals and ionic steps

[Nany]

Dear all,

I tried to use the hybrid functionals implemented in the ESPRESSO
> (B3LYP,PBE0 and HF) in some full optimization calculations(vc-relax) and I
> don't understand how the nstep variable works. When I perform LDA
> calculation QE stops after nstep optimizations steps. However,by using
> hybrid functionals, I don't know how to control the number of ionic steps,
> i.e., QE continues in the case that the number of steps is larger than
> nsteps. What can I do?
> Some suggestions???
>
> Thanks to all
> Best regard
>

Yanaris Ortega Garcia
PhD Student
Department of Chemistry-Physics
University of Seville
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