[CP2K-user] [CP2K:22290] System Explodes After Stable Initial Steps

[Stein, Dr. Frederick]

Dear Parveen,
I have the following recommendations:
1. Did you properly converge all relevant parameters to have consistent 
gradients: CUTOFF as large as necessary and EPS_DEFAULT as low as necessary 
(in 
https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT))?
2. The D3BJ_SCALING is not necessary because you provided 
REFERENCE_FUNCTIONAL. I am not sure which parameters are taken here but the 
values you provided are probably wrong.
Best,
Frederick

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