Strange Electronic density on regular grids for Na
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Stanislav Bachurin
Jul 10, 2024, 5:17:24 PM7/10/24
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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?
Jürg Hutter
Jul 11, 2024, 3:32:54 AM7/11/24
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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...@googlegroups.com <cp...@googlegroups.com> on behalf of Stanislav Bachurin <bachurin...@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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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...@googlegroups.com <cp...@googlegroups.com> on behalf of Stanislav Bachurin <bachurin...@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+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
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Stanislav Bachurin
Jul 11, 2024, 3:54:34 AM7/11/24
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Thank you, Jürg!
четверг, 11 июля 2024 г. в 10:32:54 UTC+3, Jürg Hutter:
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