[CP2K-user] [CP2K:20208] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations
Matt Watkins
mattwatkinsuk at gmail.com
Tue May 14 08:58:59 UTC 2024
Would need more info. Pseudo potentials or all-electron calc?
On Tuesday 14 May 2024 at 05:52:24 UTC+1 frank hg wrote:
> Hello all,
>
> I am encountering an issue with the electron density calculations for
> boron in a phenylboronic acid molecule using CP2K. After performing
> structure optimization and subsequent energy calculations, the Milliken
> charges for boron appear normal. However, the outputs from the
> cp2k-cube-ELECTRON_DENSITY and cp2k-elf-ELF files indicate that the
> electron density around the boron atom is zero. This unusual result
> persists even after recalculating the Bader charge based on the
> cp2k-cube-ELECTRON_DENSITY file , which also suggests that the boron's
> charge is zero.
>
> I am wondering if anyone has experienced similar issues or might have
> insights into what could be causing this discrepancy. Any suggestions on
> how to address this problem or adjustments to my calculation setup would be
> greatly appreciated. Thank you!!.
>
> Regards,
> Bosi.
>
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