[CP2K:1698] Re: GPW: strange behavior of cations

Teodoro Laino teodor... at gmail.com
Fri Jan 16 16:16:02 CET 2009


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 asn.zip with input and a fragment of trajectory.
>
> On Jan 16, 12:44 pm, Teodoro Laino <teodor... at gmail.com> wrote:
>   
>>> Any ideas?
>>>       
>> again and again.. input file?
>>
>>
>>
>>     
>>> Thanks a lot.
>>>       
>>> Ilya.
>>>       
> >
>   




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