[CP2K-user] [CP2K:20210] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations

[frank hg]

Hi Matt，

Thank you very much for your response.

I am currently using the pseudopotential method for my calculations. Is it 
not suitable to use pseudopotentials for elements in the first three 
periods? Should I consider using more detailed basis sets and switch to 
all-electron calculations instead?

Thank you for your advice and assistance.

Best regards,
Bosi.

在2024年5月14日星期二 UTC+8 16:58:59<Matt Watkins> 写道：

> 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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