Error in job running

Vladimir Rybkin rybk... at gmail.com
Tue Dec 6 09:47:29 CET 2016


Dear Rizwan,

the file clearly states that the dispersion parameters for Bi are lacking. 
You are trying to use one of the empirical schemes for dispersion. There 
are no parameters for Bi (out of the box, or at all) or you didn't provide 
the file. Difficult to say more without the input. I would recommend that 
you read some theory before running the calculations: maybe you don't need 
dispersion at all?

Yours,

Vladimir

вторник, 6 декабря 2016 г., 8:52:24 UTC+1 пользователь Rizwan Nabi написал:
>
> Hi CP2K users and developers
> I am trying to do geometry optimization and single point calculations of 
> certain Perovskites of Fe. But I am getting following error while running 
> jobs in cp2k-2.4.0. I have attached a snapshot of the error obtained, 
> please help me in this regard.
>
>
>
> Regards 
> Rizwan
>
>
>
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