[CP2K-user] [CP2K:13578] Hirshfeld charges, neutral system with no zero total Hirshfeld charge

[Lucas Lodeiro]

Thanks!
Changing to GPW the reference charge and population is the same, but the
problem on the total charge persists... Reducing the EPS_DEFAULT value
resolves the problem.

Regards!

El mié., 1 jul. 2020 a las 5:16, <hut... at chem.uzh.ch> escribió:

> Hi
>
> the problem is in the use of the GAPW method. The Hirshfeld code
> only works with the (soft) density on the realspace grid.
> There should be a warning or a stop, my mistake.
>
> Fixing this is probably not too hard. If I find some time I
> will do it. No promises.
>
> 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: 07/01/2020 03:03AM
> Subject: Re: [CP2K:13577] Hirshfeld charges, neutral system with no zero
> total Hirshfeld charge
>
> 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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> [attachment "Bulk-1.hirshfeld" removed by Jürg Hutter/at/UZH]
> [attachment "Urea.xyz" removed by Jürg Hutter/at/UZH]
> [attachment "Urea-1.hirshfeld" removed by Jürg Hutter/at/UZH]
> [attachment "system.out" removed by Jürg Hutter/at/UZH]
> [attachment "input.inp" removed by Jürg Hutter/at/UZH]
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