[CP2K-user] [CP2K:14069] non-zero Hirschfeld total charge

[Katarina S.]

Dear Matthias,
thank you for the advice, it solved the problem!

Kind regards,
Katarina

Dátum: piatok 16. októbra 2020, čas: 11:59:34 UTC+2, odosielateľ: Matthias 
Krack

> Hi Katarina
>
>  
>
> The accuracy of the electron count in your calculation is quite poor (only 
> 2E-5) which is most likely caused by the too large EPS_DEFAULT value of 
> only 1.0E-7. This affects the population analyses afterwards. Try a tighter 
> EPS_DEFAULT value like 1.0E-12 and check if the “Total charge density on 
> r-space grids:” at the end of your SCF is at least accurate to 1.0E-7 or 
> less.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Katarina 
> S.
> *Sent:* Freitag, 16. Oktober 2020 10:48
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* [CP2K:14069] non-zero Hirschfeld total charge
>
>  
>
> Dear CP2K community,
>
> I was running cell optimization of a MOF system (ZIF-8). To my surprise at 
> the end of optimization, I got total Hirshfeld charge around 1.5 while 
> Mulliken is 0. The structure with which I am working should be neutral, 
> thus Mulliken seems OK. Is there any explanation while Hirschfeld is not 0? 
>
>  
>
> Attached are my input files as well as the output.
>
>  
>
> Thank you!
>
> Kind regards,
>
> Katarina
>
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