[Pw_forum] about neb

[Stefano de Gironcoli]

The straightforward, though expensive, way would to compute all phonon
frequencies for the initial state and for the saddle-point (discarding
the imaginary one) using the phonon code . This should give you also the
prefactor.
Beware however that in this way you are not including quantum tunneling,
though.

If you find a better way everybody would be interested.

stefano

Wu Rongqin wrote:

>Dear all,
>
>I used the nudged elastic band method to calculate the energy barrier and reasonable results can be obtained. however, it is overestimated, I have to do correlation for vibrational zero point energy. Is it possible？ If yes, then how？
>Thanks 
>Rongqin woo
>  
>