[CP2K-user] Exploding systems

[Marcella Iannuzzi]

Dear J,

The SCF is very far from converged.
Under these conditions the forces on atoms are just trash, 
no wonder that the system explodes. 
Best
Marcella



On Monday, July 5, 2021 at 3:00:42 PM UTC+2 jo... at gmail.com wrote:

> Dear all, 
>
> I have 14 Pt atoms that I want to equillibrate. Basically, the system 
> blows up with different t from 10 to 273 K, and with smaller step sizes. I 
> thus suspect there is something worse going on. 
>
> Can I get some advice? 
> I have attached one exemple here of the input file, simulation file and 
> XYZ out as well as MD out
>
> Best, J 
>
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