[CP2K-user] Exploding systems

Nathaniel Y. nathan... at gmail.com
Wed Jul 14 22:36:05 UTC 2021

If you're still stuck, try adding "MAX_SCF 500" to the &SCF section. This 
should allow the SCF more time to converge properly.

On Wednesday, July 7, 2021 at 3:22:29 AM UTC-5 Marcella Iannuzzi wrote:

> 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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