[CP2K-user] [CP2K:20441] Strange Electronic density on regular grids for Na

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Stanislav Bachurin <bachurin.rostgmu 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?

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/3c7ad038-fe89-4d4c-9d9e-a0399c728c6bn%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759209526AE122A33CBA0179FA52%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.