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

Lucas Lodeiro eluni... at gmail.com
Sun Sep 6 07:16:33 UTC 2020


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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