[CP2K-user] [CP2K:21330] Confused about the charge of CP2K output

[Jürg Hutter]

Hi

it seems the Hirshfeld Implementation in CP2K has sometimes problems with
metal atoms. There were several cases with strange results reported.

regards
JH

________________________________________
From: 'mengxiang Fang' via cp2k <cp2k at googlegroups.com>
Sent: Wednesday, April 2, 2025 6:00 PM
To: cp2k
Subject: [CP2K:21321] Confused about the charge of CP2K output

hello,

I am now trying to calculate the charge of atoms in the system explored, which was an interface combined by Ca3SiO5 and H2O. I have to compute the bader charge based on the AIM method to compare with the existing literatures, however, when I first check the output file of cp2k (print level medium), i found the Mulliken charge had been conflict severely  to the Hirshfeld charge, as shown in the file attached.  Additionally, the Hirshfeld charge seems to violate the common sense of chemistry that Ca ions should own the charge of +1.5~2.0. The Mulliken charge has somewhat approached to the range, despite the deviations.

Therefore, is this result normal? Or what should do to fix the problem.

Dspite the confusion, the bader and CM5 charges have been calculated by the Multiwfn based on the output molden file. The two kind of charges are close to each other and they are all around +1.0 (Ca ions). Meanwhile, when calculating the CM5 charge, the Hirshfeld charge has been calculated as well, as can be found in the figure attached. The results are also different from the Hirshfeld charge output from cp2k code.

Thank you if you could save your time to reply to me and I am looking forward to hear from you soon.

Hope you all well,

Best regards.



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