[Pw_forum] problem with hybrid functionals and ionic steps

Nany yanaris.garcia at gmail.com
Mon Jan 18 19:53:28 CET 2010


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
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