[CP2K-user] NaN for Iodine atoms in Hirshfeld charges

[Lucas Lodeiro]

I forgot to attach the files.

El dom., 6 sept. 2020 a las 4:16, Lucas Lodeiro (<eluni... at gmail.com>)
escribió:

> Hi all,
>
> I want to obtain Hirshfeld-I charges for my system, as I do many times for
> other systems using self_consistent and density for shape function, in
> CP2K7.0. But the output charges prints NaN for the trace and the iodine
> charge.
> I prove different combinations of self_consistent and shape function, and
> the only one which gives non NaN values is when Gaussian is used. I attach
> the files and input.
>
> I use the same input using density for the shape function, in my laptop
> with CP2K 6.1, and it works fine. Also, for CP2K7.0, if I change the iodine
> atoms to bromine ones, there is no problem...
> Which could be the problem?
>
> I try to get more information with different level printing for hirshfeld
> property, but MEDIUM is the only one which works for 7.0 and 6.1.
>
> I want to run AIMD and get the charges for each frame, and I only have the
> 7.0 version on the HPC...
>
> Regards - Lucas Lodeiro
>
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