[CP2K-user] Understanding the QM box size in qmmm

[Marcella Iannuzzi]

 Dear Dan 

In GPW/GAPW, the electron density is collocated on the real space grid and 
the Hartree and XC potentials are also calculated and integrated on the 
grid, the size of which depends on the QM cell and PW cutoff. 

Kind regards
Marcella

On Thursday, November 12, 2020 at 10:09:48 PM UTC+1 d... at iastate.edu 
wrote:

> Hello,
>
> What is the benefit of a reduced vs larger qm box size assuming that the 
> same number of qm atoms are being simulated?
>
> Thank you,
>
> Dan
>
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