[CP2K-user] The water molecule decompses when I running the MD using QS method. Why

ning.z... at gmail.com ning.z... at gmail.com
Mon May 6 03:41:25 UTC 2019

Hi everyone,

I am running the MD for the Ca2+ in 61 water molecules with 12.43 cubic 
cell using QS method. The initial model was structed by packmol software. 
However, I find that part of water molecule decomposes to form H2 and HO-OH 
viewed by the VMD (I also consider the PBC) after MD runing with few ps. 
Why does the water molecule decompose?

Best Wishes,

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