[Pw_forum] about neb

[Wu Rongqin]

Dear all,

I am doing calculations on small molecular adsorption on metal surface. One of the important issue on this is the vibrational modes. I saw example9 calculated the norm mode of SiH4, is it possible to calculate the norm modes of SiH4 absorbed on a surface? This is an interesting issue.

Rongqin Woo

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf Of Stefano de Gironcoli
Sent: 2004年6月4日 18:02
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] about neb

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
>  
>


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