[Pw_forum] about neb

[Stefano Baroni]

The same way as for any other system, I guess (i.e. a free SiH4 
molecule)

For the standpoint of a computer, a "surface" is nothing but a big 
molecule with periodic boundary conditions.
As any molecule is treated with periodic boundary conditions in PWscf, 
you see that there won't be much difference
(if not for the different weight of the two calculations). Both systems 
(a free and an adsorbed molecule) require some
thinking before unleashing supercomputers, though ...

Stefano Baroni

On Jun 7, 2004, at 2:54 PM, Wu Rongqin wrote:

> Dear dr. Paolo,
>
> Can you tell me how?
>
> Thanks
>
> Rongqin
>
> -----Original Message-----
> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On 
> Behalf Of Paolo Giannozzi
> Sent: 2004年6月7日 18:32
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] about neb
>
> On Monday 07 June 2004 07:09, Wu Rongqin wrote:
>
>> is it possible to calculate the norm modes of SiH4 absorbed on a 
>> surface?
>
> of course it is, but it may be difficult to get reliable estimates for 
> typical
> measured quantites, i.e. changes in frequencies and cross sections
> upon adsorption
>
> Paolo
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / 
[+39] 040 3787 406 (tel) -528 
(fax)

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