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

Lucas Lodeiro eluni... at gmail.com
Mon Sep 7 06:36:29 UTC 2020


I do a fast (not optimized) compilation of 7.1 version, and I face the same
problem. It seems to be a bugg that appeared between version 6.1 and 7.0...

El dom., 6 sept. 2020 a las 18:28, Lucas Lodeiro (<eluni... at gmail.com>)
escribió:

> 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
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200907/887e889a/attachment.html>


More information about the CP2K-user mailing list