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

[ning.z... at gmail.com]

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,

Ning
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190505/a8c3803b/attachment.htm>