GPW: strange behavior of cations

ilya ily... at
Fri Jan 16 15:55:50 UTC 2009

Thank you for the reply.

A couple of additional questions:
Could you give me a hint what kind of properties should i look at?
(electronic density?)
If the situation is not good, then the solution will be to change the
electronic structure method?
If i get rid of Na... does the simulation of charged system (periodic/
isolated) makes any sense?

Thanks again.


On Jan 16, 6:16 pm, Teodoro Laino <teodor... at> wrote:
> I had a quick look, of course not on your full system ( do you really
> believe people look in a 330 atom system ? )
> So I cut it retaining Na + OH + 3 H2O (overall neutral).
> First of all you should have a look if really you get Na+  and OH-. This
> system can be not trivial at all, and the way
> the SCF converges for such a small system, honestly suggests some
> troubles in the electronic configuration.
> Having said that.. the Na is moving.. of course not like H, but that's a
> matter of masses. Using a massive thermostat may help you a bit in
> equilibrating the system faster.
> I would also check the cutoff, the preconditioner (for speeding-up
> convergence) and more important that out of this simulation you are
> getting exactly what you want in terms of electronic structure.
> Seeing the Na moving faster of course does not mean that your numbers
> make sense.
> So.. go back to a single energy calculation and check the properties of
> your NaOH+few water molecules. That's the most important thing to do
> before worrying about the velocity of Sodium.
> cheers,
> Teo
> ilya wrote:
> > I've uploaded with input and a fragment of trajectory.
> > On Jan 16, 12:44 pm, Teodoro Laino <teodor... at> wrote:
> >>> Any ideas?
> >> again and again.. input file?
> >>> Thanks a lot.
> >>> Ilya.

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