[Pw_forum] about neb

Stefano de Gironcoli degironc at sissa.it
Fri Jun 4 12:02:13 CEST 2004

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
Beware however that in this way you are not including quantum tunneling,

If you find a better way everybody would be interested.


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?
>Rongqin woo

More information about the users mailing list