[CP2K-user] [CP2K:18626] Re: Partial charges in CP2K - simulation fails

[Hasan Al-Mahayni]

Hello Marcella,

Thank you for the helpful information! On that note, I would like to ask 2
final  questions:
-is there a way to perform GCE-DFT (Grand Canonical Ensemble) in CP2K? I am
asking because my goal here is to include the potential of the electrode
(like in experiments). I read the following work,
https://www.sciencedirect.com/science/article/pii/S2451910321000636, and I
wanted to know if something similar is implemented in CP2K.
- I am also trying to include the solvent effects of the electrolyte with
the implicit SCCS model (Andreussi) that is available on CP2K. However, it
does not work with my stress tensor tag, which I had to remove. I also saw
that in previous threads here, SCCS does not work with kpoints? Any insight
on this matter would be immensely helpful.

Thank you so much for your time.

Hasan.



Hasan Al-Mahayni


On Thu, Apr 6, 2023 at 4:44 AM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

>
>
> Dear Hasan
>
> The RESP feature is meant to assign charges that reproduce the DFT
> electrostatic potential as post processing.
> The electronic density is not modified and the SCF calculation is not
> affected.
>
> DFT in CP2K works only with a total integer charge. The constant Fermi
> energy method cannot be applied.
>
> Regards
> Marcella
>
>
>
> On Wednesday, April 5, 2023 at 9:12:36 PM UTC+2 Hasan Al-Mahayni wrote:
>
>> Hello everyone,
>>
>> I have a simple (100) copper slab (100 atoms, 4 layer==> see input.xyz);
>> and I am trying to make the overall charge of my system equal to +1.39.
>> Since the CHARGE tag only takes integers, I am trying to give partial
>> charges to the atoms in the top layer to go from charge +1 to charge +1.39.
>> I used a cp2k tutorial as reference:  https://www.cp2k.org/howto:resp
>> I attach my input file ("cp2k.inp") and my output file "RESULTS".  The
>> simulation initially runs fine, the first SCF loop converges, then the
>> simulation crashes and I get this error (See "error.txt"):
>>
>> *srun: error: cdr1443: tasks 3,5,7-8,14-15,20,23-25,27,30: Segmentation
>> fault (core dumped)*
>>
>> This is the tags I added:
>>
>>
>>
>>
>>
>>
>>
>>
>> *&PROPERTIES  &RESP    &RESTRAINT    ATOM_LIST 76..100    TARGET
>> 0.015477832    STRENGTH 0.0001    &END RESTRAINT  &END RESP&END PROPERTIES*
>>
>> Does anyone know why I am getting this error? Or how can I include
>> partial charges correctly in my system? The goal here is to have a certain
>> Fermi Energy for my system,  so if there is a better way to do this, I
>> would love to know that.
>>
>> Thanks for your time!
>>
>> Hasan.
>>
> --
> You received this message because you are subscribed to a topic in the
> Google Groups "cp2k" group.
> To unsubscribe from this topic, visit
> https://groups.google.com/d/topic/cp2k/08xyElGa3Jg/unsubscribe.
> To unsubscribe from this group and all its topics, send an email to
> cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/b159b64d-d9ce-434c-b445-10fa4d536d81n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/b159b64d-d9ce-434c-b445-10fa4d536d81n%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/CAECRhQzuyH6VgegfMFJ0u7-gYzF-Ak4%3DykzAcU56LZZzNKCb_w%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230406/9dc445db/attachment-0001.htm>