[CP2K:2025] Re: counter charge

[Laino Teodoro]

> I tried to change the charge of all electron H pseudopotential to a  
> fractional, cp2k complained:
> an integer type object was expected.
> So, the present plan is to use H (integer charged) with modified  
> pseudopotential which keeps electrons
> away. Since the H is just used as counter charge and will not be  
> close to the rest of system, I am not
> worried about the spill-out of electrons. I am still working on how  
> to modify the pseudopotential of H. If
> someone knows how to do this, I am greatly appreciated if letting  
> me know. Many thanks in advance.

Most of the time, Jun, it is enough to read carefully the few  
documentation you have!
This keyword makes that task for you:

http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/SUBSYS/ 
KIND.html#desc_CORE_CORRECTION

the value of this keyword is summed-up to the core..
>
> I am sorry I don't know other codes being able to calculate  
> fractional hydrogens and haven't found a paper doing similar things  
> yet.
> I will get back to you once I work it out.

Jun, I think there's a misunderstanding.. or quite probably you are  
not used to calculations with plane waves.

Of course you can reinvent the wheel, but if you want the energy of  
an isolated charged system then I would highly recommend you to use a  
decoupling for the coulomb interactions (Martyna-Tuckermann or  
others..).

Teo

>
>
> Cheers,
> Jun
>
>
> >