NaN for Iodine atoms in Hirshfeld charges

[Lucas Lodeiro]

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

[Lucas Lodeiro]

I forgot to attach the files.

[Lucas Lodeiro]

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...

[hut...@chem.uzh.ch]

Hi

I don't know the history of this problem, but I have fixed it in
the development version available on github. If you want to
fix a recent version yourself you can do so by adding a single line
to the file

atom_fit.F

ostate%state = 8
 CALL powell_optimize(ostate%nvar, x, ostate)
 CALL density_fit(density, atom, num_gto, x(1), x(2), co, ostate%f) <--- new line

 CALL release_opgrid(density)

best regards

Juerg Hutter

PS The proble is related to use SHAPE_FUNCTION DENSITY. It should work
in all versions with the default SHAPE_FUNCTION GAUSSIAN


--------------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Institut für Chemie C FAX : ++41 44 635 6838
Universität Zürich E-mail: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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From: "Lucas Lodeiro"
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Date: 09/06/2020 11:25PM
Subject: [CP2K:13842] Re: NaN for Iodine atoms in Hirshfeld charges

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[attachment "bulk.zip" removed by Jürg Hutter/at/UZH]

[Lucas Lodeiro]

Thanks a lot professor Hutter, I fix the version 7.1, and works very well.

The Gaussian shape works in all versions, but gives weird charges for most systems, only the scf + density gives charges with chemical information, at least in my case.

Regards - Lucas Lodeiro

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF42E3304D.017DC963-ONC12585DC.004EC4CD-C12585DC.004EC4CE%40lotus.uzh.ch.