[CP2K-user] How to testify the production species are radicals or not, during the MD simulation.

Du qq2855... at gmail.com
Mon Apr 27 09:59:29 UTC 2020

Dear Vladimir,

I'm sorry that I didn't make it clear to you.

The first plot's x axis is the atom index, y axis is the mulliken spin 
population. The purple line is the mulliken  polarisation after the 
dissociation, and the green line is before the dissociation. And the second 
plot is just a configuration of my calculation system, not spin density 
cube. Just want to make you know that the reaction process is the 142O and 
the 143O to be dissociated.

And I'm so grateful that you are patient to give me suggestions. Thank you!


在 2020年4月26日星期日 UTC+8下午9:55:19,Vladimir Rybkin写道:
> Dear Du,
> unfortunately, the plot is not clear to me. Why do reactant and product 
> coexist? Do you have multiple reacting species in your cell? 
> Anyway, if you purple is atom 143 and your green is atom 142, then what 
> you get in the end has no spin polarisation: both spin populations are 
> zero. So, you don't have radicals. 

> Yours,
> Vladimir
> среда, 8 апреля 2020 г., 3:22:20 UTC+2 пользователь Du написал:
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