GPW: strange behavior of cations

ilya ily... at
Fri Jan 16 09:42:34 UTC 2009

Dear all,

I observe a strange behavior with GPW/BLYP-GTH when the system
contains a cation.
The first problem was with the system, which contains Mg2+. When I try
to make a GEO_OPT the cation starts shaking near it's initial
position, while the rest of the system just don't moves, though the
grad is large.
The second system with such strange behavior it water cube with NaOH.
When I run an MD everything moves except the Na+, which flickers near
it's initial position as does Mg from the above example. I tried to
play with some parameters (cutoff, etc) - nothing helps.

Any ideas?

Thanks a lot.


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