[CP2K-user] [CP2K:21248] Broken Simmetry NEL
Krack Matthias
matthias.krack at psi.ch
Wed Mar 5 11:02:28 UTC 2025
Dear Lorenzo
The valence electron configuration of the Cu-q11 pseudopotential employed by you is 3d10 4s1. The following &BS section should create an initial 3d9 doublet configuration for a Cu(2+) atom:
UKS
MULTIPLICITY 2
&BS
&ALPHA
N 3 4
L 2 0
NEL +1 -1
&END ALPHA
&BETA
N 3 4
L 2 0
NEL -1 -1
&END BETA
&END BS
Note that these BS setting affects only the electron configuration of the initial atomic guess and the converged result might differ.
HTH
Matthias
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of lorenzo briccolani <lore.bricco.184 at gmail.com>
Date: Tuesday, 4 March 2025 at 19:29
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21245] Broken Simmetry NEL
Dear Users,
I am reaching out as I am uncertain about the correct assignment of NEL values in the BS routine. The system under investigation consists of a molecule with a central Cu2+ atom coordinating two ligands in a square planar geometry. In a standard spin density calculation (UPBE/DZVP-MOLOPT) with a multiplicity of two, the spin densities are well reproduced, with the unpaired electron localized precisely on the copper atom. The Hirshfeld output reports the following values:
Element Kind Ref Charge Population Spin moment Net charge
Cu 4 11.000 6.182 5.514 0.668 -0.695
My objective is to replicate this result using the BS approach. For a Cu2+ ion, I assume the configuration should be as follows:
&KIND Cu
&BS ON
&ALPHA
L = 0 2
N = 4 3
NEL = -2 ?
&END
&BETA
L = 0 2
N = 4 3
NEL = -2 ?
&END
&END
I have conducted several tests; however, I am unable to obtain the correct number of valence electrons and the expected multiplicity in the output. I have attached the input file for reference (opt.inp).
I would be sincerely grateful for any suggestions regarding the appropriate assignment of the NEL values.
Best regards,
Lorenzo Briccolani
--
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 visit https://groups.google.com/d/msgid/cp2k/7b7ad053-f176-49f2-a9ea-0580b9d0d584n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/7b7ad053-f176-49f2-a9ea-0580b9d0d584n%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 visit https://groups.google.com/d/msgid/cp2k/ZRAP278MB08276547DC4F2701A2644E5EF4CB2%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250305/d60954d7/attachment-0001.htm>
More information about the CP2K-user
mailing list