[CP2K-user] Box collapsing when using PM6 for MD

[Abdullah Bin Faheem]

Greetings,

First I would like to apologize for spamming so many messages regarding 
semi-empirical PM6. 

But regardless of what I try, the box of LiTFSI in DME I am trying to run 
semi-empirical MD with keeps collapsing, even though each step converged 
normally.

I obtained D3_SCALING parameters from previous work (doi: 
10.7717/peerj.449). But I get the same type of behavior with or without 
dispersion. I've also tried to adjust the value of ALPHA and GMAX after 
checking information about them in the manual. I even used a timestep of 
both 0.5 and 1 fs but observed no difference. 

I have attached the input files and output file (3 first MD steps) and the 
trajectory file where the snapshots are spaced 100 fs apart. Any comments 
on this would be very helpful.

Best Regards,
Abdullah Bin Faheem
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