[CP2K-user] [CP2K:20211] Re: Issue with Zero Electron Density Around Boron in Phenylboronic Acid Calculations

[Matt Watkins]

No, not a question of suitability of your setup - but whether the 'core' 
density would be present in your calculations.

On Wednesday 15 May 2024 at 08:21:13 UTC+1 frank hg wrote:

> 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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