Exploding systems

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Jonathan Torstensen

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Jul 5, 2021, 9:00:42 AM7/5/21

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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

PtMD-pos-1.xyz

xyzin.xyz

PtMD.inp

PtMD.out

Marcella Iannuzzi

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Jul 7, 2021, 4:22:29 AM7/7/21

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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

Nathaniel Y.

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Jul 14, 2021, 6:36:05 PM7/14/21

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