[CPMD-list] nanocrystals

[Ari P Seitsonen]

Dear Prof. Auluck,

   (Why would you need so much vacuum, a really weird geometry?)

   For such cases CPMD or any code using plane waves straightforwardly is 
definitely NOT the right tool! The memory and CPU time requirements grow 
linearly with the size of the vacuum alone. Thus you'd be better off using 
some code which uses a localised basis set or real-space grid or 
something similar. There are several such codes available.

     Greetings,

        apsi

On Sun, 27 Mar 2005, Prof. Sushil Auluck wrote:

> hi,
>   could anyone let me know if you are using cpmd for doing
> calculations of nanowires,quantum dots, etc where you have atoms
> in say 1/1000 of the unit cell only and the remaining unit cell is empty.
>   regards
>   s.auluck
>
>

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   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
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