cp2k calculation error

chun chun... at gmail.com
Sun Oct 7 22:21:48 CEST 2007


Thanks Teo

Chun-Min


On Oct 5, 5:36 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Dear Chun-Min,
>
> cp2k is a mixed gaussian-plane wave code. Though in principle  
> calculations, with PW based codes, are translational invariant, in
> practice they are not because of the resolution of the GRID and the  
> corresponding representation of the density on the grid (have a look  
> at the paper on QS (Comp. Phys. Comm.) cited at the end of the run of  
> cp2k if you want more technical details). The difference is generally  
> small (as you've seen 0.5 mH) and in your case you're also using a  
> pretty small cutoff. If you use a larger cutoff this difference  
> should become smaller.
>
> As I said this behavior is not peculiar of cp2k but is common to all  
> PW based codes.
>
> Teo
>
> On 5 Oct 2007, at 22:34, chun wrote:
>
>
>
> >     &MGRID
> >       CUTOFF 158
> >     &END MGRID- Hide quoted text -
>
> - Show quoted text -




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