[CP2K-user] [CP2K:16656] Re: Point charges to simulate an electric field?

Matt Watkins mattwatkinsuk at gmail.com
Wed Mar 2 16:04:08 UTC 2022

There will be the core charge of the original atom as well - so you need 
neutralise the atom core (-1 in your case) then add your charge back.
Yes - the charge keyword will alter the number of electrons in the system 
so if you want these to be virtual protons not hydrogen atoms then you do 
need to remove the electron as well with the charge keyword.
If your overall system is charged then normal issues of charged periodic 
systems apply.. 

On Monday, 28 February 2022 at 12:37:58 UTC dr.bra... at gmail.com wrote:

> Additionally, should I in such cases change total charge od the system?
> On Wednesday, February 23, 2022 at 2:09:59 PM UTC+1 Бранислав Миловановић 
> wrote:
>> Thanks, just want to check if this is right way to do this:
>> I defined atoms labeled *X* in the coord file and then I added this 
>> section into the SUBSYS:
>>     &KIND X
>>       ELEMENT H
>>       GHOST .TRUE.
>>       CORE_CORRECTION 0.12   # 3/25
>>     &END KIND
>> Is this the right way to divide for example 3*e* charge over 25 fake 
>> hydrogen atoms?
>> Branislav
>> On Monday, February 21, 2022 at 4:31:49 PM UTC+1 mattwa... at gmail.com 
>> wrote:
>>> Multiple options - most directly:
>>> https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_CORE_CORRECTION
>>> lets you change the core charge on a pseudopotential. If you make a fake 
>>> hydrogen and adjust charge appropriately you'd get close to what you were 
>>> after (won't be a point charge but gaussian smeared charge).
>>> There are other routines that could load an external potential on a grid 
>>> or make use of the QM/MM code in some form.
>>> Matt
>>> On Monday, 21 February 2022 at 15:24:34 UTC dr.bra... at gmail.com wrote:
>>>> Dear cp2k users,
>>>> Is it possible to introduce ghost atoms with no basis set and with 
>>>> finite non-integer point charge in AIMD calculations? Something like MM 
>>>> point charges.
>>>> I want to try to simulate behaviour of some small molecules in the 
>>>> electric field which originates from a particular sequence of the point 
>>>> charges.
>>>> Thanks
>>>> Branislav

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