[CP2K-user] [CP2K:17649] Electron count?

[Thomas Kühne]

Dear Frank, 

a deviation of 10E-6 or less is generally good enough. 

Best, 
Thomas

> Am 11.09.2022 um 23:29 schrieb mdsimula... at gmail.com <mdsimulationgroup at gmail.com>:
> 
> Thanks Thomas
> 
> What does it look like if the electron count is bad?
> 
> On Sunday, September 11, 2022 at 3:31:19 PM UTC-4 tkuehne wrote:
> Dear Frank, 
> 
> grep for "density on regular grids“ in the output. 
> 
> Best, 
> Thomas Kühne
> 
> 
>> Am 11.09.2022 um 18:13 schrieb mdsimula... at gmail.com <http://gmail.com/> <mdsimula... at gmail.com <applewebdata://FB909100-9EFA-4245-84F6-17954F955E66>>:
>> 
> 
>> Hello,
>> 
>> I've seen a couple posts, such as this one: https://groups.google.com/u/1/g/cp2k/c/Vr0B84q13lA/m/DjeexaQ_AAAJ <https://groups.google.com/u/1/g/cp2k/c/Vr0B84q13lA/m/DjeexaQ_AAAJ>
>> 
>> that mentions the electron count...where do I find that information in the output?
>> 
>> Thanks,
>> Frank
>> 
> 
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> 
> 
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> thomas... at upb.de <applewebdata://FB909100-9EFA-4245-84F6-17954F955E66>
> +49/(0)5251/60-5726 <tel:+49%205251%20605726>
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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