[CP2K-user] [CP2K:20443] Strange Electronic density on regular grids for Na

[Stanislav Bachurin]

Thank you, Jürg!

четверг, 11 июля 2024 г. в 10:32:54 UTC+3, Jürg Hutter: 

> Hi
> this most likely due to the different exponents in the basis sets.
> The largest exponent (important for the cutoff needed) in
> Li-q3 : 7
> Na-q9 : 23
> K-q9: 2.5
> You need a higher cutoff for Na or you have to use GAPW.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Stanislav Bachurin <bachurin... at gmail.com>
> Sent: Wednesday, July 10, 2024 11:17 PM
> To: cp2k
> Subject: [CP2K:20440] Strange Electronic density on regular grids for Na
>
> Good evening, cp2k experts. I encountered an unusual artifact: while 
> optimizing the geometry of various ions in an aqueous environment (using 
> SCRF methods), I found that for the Na cation, the electronic density on 
> regular grids is -7.9999991679. This deviation occurs in all models where 
> the Na+ ion is used. This problem does not occur for lithium and potassium 
> (-2.0000000000 and -8.0000000000, respectively). Is this a serious 
> artifact, or can it be ignored?
>
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