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

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

Hi Travis,

Thanks for your reply. 

You are right. I am running a MD by FIST method. However, there has some 
bugs in my input file. Would you have any  experience about this? Could you 
please read the question by the link: 
https://groups.google.com/forum/#!topic/cp2k/KV9mjCYKNlM

Best,

Ning

在 2019年5月6日星期一 UTC+8下午11:47:47，Travis写道：
>
> Packmol generated structures often have close contacts when packed near 
> the experimental density. You should at least relax the structure with a 
> force field before treating with DFT.
>
> -T
>
>
> On Monday, May 6, 2019 at 12:40:20 AM UTC-3, ni... at gmail.com wrote:
>>
>> 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
>>
>
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