[CP2K-user] [CP2K:19522] Re: How to compute and output the dipole of the whole system during AIMD simulations?

[Alexandre Pinto]

I failed to see that manual section, thank you so much!

Best regards,
Alexandre

A quinta-feira, 16 de novembro de 2023 à(s) 09:16:59 UTC, Matt Watkins 
escreveu:

> I am not 100% sure. Relevant seems to be:
>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/QMMM/PRINT/DIPOLE.html
>
> "Controls the printing of the DIPOLE in a QM/MM calculations. It requires 
> that the DIPOLE calculations is requested both for the QS and for the MM 
> part."
>
> but do sanity check your results / consider periodic boundary conditions 
> etc.
> Matt
>
> On Wednesday, 15 November 2023 at 18:55:54 UTC Alexandre Pinto wrote:
>
>> Dear Matt,
>>
>> Do you know if the moments keyword gives the dipole moment of the whole 
>> system within the QM/MM implementation, or just the QM layer?
>>
>> Best regards,
>> Alexandre 
>>
>> A quarta-feira, 4 de outubro de 2023 à(s) 06:47:36 UTC+1, Matt Watkins 
>> escreveu:
>>
>>> The moments keyword gives the dipole moment of the whole system (which 
>>> you seem to ask for). If your system if periodic you need to allow for that 
>>> with the periodic keyword - dipole moments in a periodic system are only 
>>> defined up to a point - consider drawing a box with two charges in it then 
>>> shifting the box boundaries. There are many papers on this in the 
>>> literature.
>>>
>>> The localise keyword converts the density into a Wannier representation 
>>> centred on atoms from the original distributed density. These wannier 
>>> centres can then be used to recalculate the dipole of the whole system or 
>>> by grouping the wannier centres that correspond to molecules (as defined in 
>>> a similar way to a forcefield calculation) molecular dipoles can be 
>>> calculated. See PL Silvestrelli, M Parrinello - Physical Review Letters, 
>>> 1999 - APS for instance.
>>>
>>> Matt
>>>  
>>>
>>> On Wednesday, 27 September 2023 at 14:29:41 UTC+1 liu dongfei wrote:
>>>
>>>> Recently, I have been trying to find commands in the reference manual 
>>>> and cp2k group for calculating dipole of the simulation system.
>>>> I find one previous related message posted two years ago.
>>>> https://groups.google.com/g/cp2k/c/KPmGDOqhwMM/m/QdTYMNZhAgAJ
>>>> In that post, Mr. Chen mentioned three commands for calculating dipole 
>>>> in cp2k reference manual. They are as follows:
>>>>
>>>>    1. Total dipole: 
>>>>    https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/TOTAL_DIPOLE.html
>>>>    2. Molecular dipole: 
>>>>    https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES.html
>>>>    3. moments: 
>>>>    https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MOMENTS.html
>>>>    
>>>> Mr. Chen said there exist differences between the results of Total 
>>>> dipole and Molecular dipole. And the way of calculating Molecular dipole is 
>>>> also unknown. 
>>>>
>>>> Mr. Chen's questions are also something that I want to know very much. 
>>>> Looking forward to any guidance and help! 
>>>>
>>>> Regards,
>>>> Dongfei
>>>>
>>>

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