[CPMD-list] How to model the metal surface?

[Ari P Seitsonen]

Dear Zhenyu,

   I _strongly_ advice you to calculate the coordinates at least one with 
pencil and paper (and some graphics program to confirm the result, for 
example taking the coordinates coming from CPMD, transforming and 
visualising them in a format understood by XCrysDen). You can also play 
around a bit with the tool

http://w3.rz-berlin.mpg.de/~rammer/surfexp_prod/SXinput.html

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
       4 place Jussieu, case 115 / F-75252 Paris
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Wed, 26 Oct 2005, Yang Zhenyu wrote:

> Dear CPMD users
>
> 	I want to study the adsorption of a little molecule on Ni(111). 
> Periodically repeated slab consisiting of several layers of Ni is 
> needed. I have no experience to build the model, so how to generate the 
> coordinates of the Ni atoms for CPMD by simple methods? And I want to 
> allow the atoms in the upppermost Ni layer to relax, how to give the 
> CONSTRAINTS including the periodical boundary condition?
>
>    I am a newbie on this. Some of the questions may be no professional.
>    Anyway, any suggestions will be appreciated!
>
>
> ¡¡¡¡¡¡¡¡¡¡¡¡¡¡
> ¡¡Best Regards
>
> ¡¡Yang Zhenyu
>  State Key Laboratory of Nonlinear Mechanics (LNM)
>  Institute of Mechanics, Chinese Academy of Sciences
>  No.15 Beisihuanxi Road
>  Beijing 100080, P. R. China
> ¡¡yangzy at lnm.imech.ac.cn
> ¡¡2005-10-26
>
>
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