[CP2K:323] cp2k calculation error

Teodoro Laino teodor... at gmail.com
Fri Oct 5 23:36:13 CEST 2007


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

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