System Explodes After Stable Initial Steps

[Parveen Rawal]

Dear all,

I am a novice to cp2k software and this is my first time performing an AIMD simulation with CP2K. 

I have been studying an isolated intermediate for which I have used a box of 25x25x25. The simulation runs smoothly up to a certain number of steps (see snap1). However, in the very next step, all the atoms suddenly scatter away, resulting in an unstable simulation (see snap2 for reference).

Could you please suggest how to address this issue? Is there anything wrong with my input file?

Note: snap1 shows the structure immediately before snap2.

Any suggestions would be greatly appreciated.

Thank you

Best,

Parveen  

 

[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