bulk water vs. DFTB

Axel akoh... at gmail.com
Wed Oct 29 22:25:13 UTC 2008

another follow-up:

in case somebody is trying this out,
there seems to be some unfortunate interaction
of DFTB%HB_SR_GAMMA with DFTB%DO_EWALD. my initial
tests had bad ewald settings (too small ALPHA
for the size of the cell) and the outcome was
rather nice. with a proper ALPHA, the system
is now significantly _over_structured.

caveat emptor.


On Oct 28, 7:09 am, Laino Teodoro <teodor... at gmail.com> wrote:
> Just a follow-up:
> Axel provided a patch for curing hydrogen bonds in SCC-DFTB based on
> the paper mentioned
> previously in this thread by Johannes (Hu et al. 2007). The patch is
> now available in the CVS.
> It can be enabled with the new keyword: DFTB%HB_SR_GAMMA.
> Cheers,
> Teo

More information about the CP2K-user mailing list