[CP2K-user] [CP2K:13847] Re: NaN for Iodine atoms in Hirshfeld charges

Lucas Lodeiro eluni... at gmail.com
Tue Sep 8 11:04:51 UTC 2020


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

El lun., 7 sept. 2020 a las 11:28, <hut... at chem.uzh.ch> escribió:

> 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... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Lucas Lodeiro"
> Sent by: cp... at googlegroups.com
> Date: 09/06/2020 11:25PM
> Subject: [CP2K:13842] Re: NaN for Iodine atoms in Hirshfeld charges
>
> 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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>
> [attachment "bulk.zip" removed by Jürg Hutter/at/UZH]
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