[CP2K-user] [CP2K:13563] Hirshfeld charges, neutral system with no zero total Hirshfeld charge

[Lucas Lodeiro]

Sorry
Now I attach the files (input+outputs) for isolated molecule of Urea, and
the hirshfeld file for the bulk liquid system. For Bulk system calculation
I use the same input, just activating the periodicity and cell size.

El lun., 29 jun. 2020 a las 5:52, <hut... at chem.uzh.ch> escribió:

> Hi
>
> there is not enough information to investigate your problem and
> to suggest a solution.
> In all my tests I get combined Hirshfeld charges < 0.0005.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> 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: 06/28/2020 08:08PM
> Subject: [CP2K:13555] Hirshfeld charges, neutral system with no zero total
> Hirshfeld charge
>
> Hi all,
> I want to obtain Hirshfeld charges for a neutral bulk liquid system (372
> atoms), but when I compute the Hirshfeld charges, the total system charge
> is different to zero.
> To obtain the charges I set:
>                 &PRINT
>                         &HIRSHFELD
>                                 FILENAME
>                                 SELF_CONSISTENT .TRUE.
>                                 SHAPE_FUNCTION  DENSITY
>                         &END HIRSHFELD
>                 &END PRINT
> I explore the four combinations between nonSCf / SCF and density /
> gaussian shape functions. The SCF does not change the behavior of total
> charges (just correct the atomic charges as the reference paper explains).
> The density shape function corrects the total charge from -1.1 to -0.167,
> but it still remains different from zero. I compute the total charge of an
> isolated molecule (the charge is different of zero too, but little) and
> multiply this value for the number of molecules in the bulk liquid system,
> and I get -0.084, this is a half the bulk total charge.
> I understand there is numerical "noise" and approximations (just 3
> decimals), but I am not pretty sure if this is "normal" or I am missing
> something.
>
> I think if I use more accurate SCF convergence for Hirshfeld charges it
> could be corrected, but I do not find any parameter that chose it.
>
> Is what I am getting correct?
>
> Regards - Lucas Lodeiro
>
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