please help me

[smzhe... at imr.ac.cn]

OH,thankyou for suggestion and kindness, I will try to figure it out and if 
there is an outcome i will post here. Thankyou again.

在 2016年1月26日星期二 UTC+8下午5:12:18，Samuel Andermatt写道：
>
> Well, I don't know what is causing the error, but given that you place 
> metal ions less than 1 angstrom from each other something seems rather 
> wrong with the geometry. If you want further help provide the data I 
> requested before.
>
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