[CP2K-user] [CP2K:18623] Re: Partial charges in CP2K - simulation fails

[Marcella Iannuzzi]

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.
>

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