[CP2K-user] [CP2K:16413] Re: surface dipole correction:applicability/universality

[Victor Volkov]

Dear Marcella:
thank you very much.
With best regards,
Victor

On Tue, Dec 28, 2021 at 4:35 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> Dear Victor
>
> The importance of the dipole correction depends on the electrostatic
> properties of the system.
> For instance in order to determine the workfunction from an asymmetric
> slab it is needed.
> On the other hand, for electrostatic ally symmetric system has no effect.
> Just compute energy and forces  with and without dipole correction to
> estimate its contribution for the specific system of interest.
>
> Regards
> Marcella
>
> On Tuesday, December 28, 2021 at 12:46:03 PM UTC+1 volk... at gmail.com
> wrote:
>
>> Dear users and developers
>> I wish to ask if this command
>>
>> SURFACE_DIPOLE_CORRECTION T
>> SURF_DIP_DIR Z
>>
>> Is this a universal MUST whenever we model ANY surface
>> under PERIODIC XYZ?
>> (I assume, this is not important under PERIODIC XY.)
>>
>> May I state that
>> this is important for a metal surface (electronic delocalizations)
>> where an adsorbed molecule (on the top)
>> is symmetric in respect to X and Y
>> but not in respect to Z: like, OH anion under the vertical orientation?
>>
>> How important
>> SURFACE_DIPOLE_CORRECTION T
>> should be if one would model systems like
>> 2-3 layered graphite,
>> where the layers are well separated and barely "feel" each other (see
>> attached),
>> or
>> 2 layer silica with a disordered water cluster at the top,
>> hence, there is no obvious symmetry and, due to the nature of atoms,
>> charges are rather localized (see attached).
>>
>> This is about, how universal is this article
>> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301
>> in the applications as programmed by cp2k.
>>
>> Thank you.
>>
>> Happy 2022 for every cp2k
>> :-)
>>
>> Victor
>>
>>
>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/4f7828e9-042f-4501-b13a-2989aa1acaa1n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/4f7828e9-042f-4501-b13a-2989aa1acaa1n%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAK%2B-SSisGiqSkKZONt52WZ4Vr%3DA33z4_qcprnjKRv7vksus%3Dww%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20211228/f96f46ea/attachment.htm>