[CP2K-user] [CP2K:15563] Hirshfeld-I charges with higher precision

Nicklas Österbacka nicklas.... at gmail.com
Fri Jun 18 13:08:24 UTC 2021

Thank you for the reply! I will test it out and see if I get any funky 
behaviour, then.

All the best,

onsdag 16 juni 2021 kl. 10:44:45 UTC+2 skrev jgh:

> Hi
> I don't have experience with changing that parameter. You will have
> to do the tests. Probably there will be a relation to the integration
> accuracy on the grid. I would suggest to go for larger cutoffs, but
> also this will have to be tested.
> regards
> Juerg Hutter 
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
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> ---------------------------------------------------------------
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Nicklas Österbacka" 
> Sent by: c... at googlegroups.com
> Date: 06/14/2021 03:50PM
> Subject: [CP2K:15563] Hirshfeld-I charges with higher precision
> Hi!
> I am planning a project on constructing a machine learning potential based 
> on CP2K calculations, and as part of this I need access to dependable 
> partial charges. Self-consistent Hirshfeld with SHAPE_FUNCTION DENSITY 
> seems to be the best option in CP2K as I would like to avoid 
> post-processing of potentially hundreds of gigabytes of data.
> Digging through the source code, it seems that the 
> comp_hirshfeld_i_charges routine proceeds until the total charge residual 
> is less than 1e-2. I am not sure this is enough to train a reliable machine 
> learning model, however, so I would like to change it to something stricter 
> to be on the safe side. Is this safe to do, or could that lead to e.g. 
> numerical instabilities? Changing it to 1e-4 or 1e-5 would probably be 
> enough for my purposes.
> All the best,
> Nicklas 
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