[CP2K:323] cp2k calculation error
teodor... at gmail.com
Fri Oct 5 23:36:13 CEST 2007
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.
On 5 Oct 2007, at 22:34, chun wrote:
> CUTOFF 158
> &END MGRID
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