[CP2K:2180] Re: PDC

[Teodoro Laino]

of course you can go beyond 16 Ang!
You need a machine with more memory.. or alternatively more processors 
(memory is also distributed)..

Teo

agilemolecule wrote:
>> The MT scheme requires therefore a simulation cell about twice as big
>> as yous charge distribution, for you molecule in X about 40 Angstrom.
>> The Wavelet solver requires less vacuum, but the molecule has to be
>> centered, and during MD it might hit the boundary.
>>     
>
> If the problem is in the size of the cell, it seems that there is no
> decision.
> WAVELET require a square box. I can set maximum of 16 A, the memory
> not allows longer size. So the maximum that can be calculated are
> molecule of  8-10 A length. This is not sufficient for my purposes. My
> molecules 20-25 A.
>
> Is it possible to go beyond the 16 A boxes?
>
>
> >
>