[CP2K-user] [CP2K:12685] Wavelet solver for slab

Thomas Kühne tku... at gmail.com
Sun Dec 29 20:13:02 UTC 2019

Dear Stacey, 

the simplest would be to follow Matt’s advice and „just do it“. 
There is nothing wrong using the analytical Poisson solver, 
which to the best of my knowledge refers to Hockney’s method. 
It is simply not the most economic choice since it requires 
double the amount of memory and two additional FFTs on 
a cell of double the size. Also the molecule has to be at the 
center of the cell and as usual 3-5A has to be added such that 
the charge density vanishes at the cell boundaries. 


P.S. If you want to play it easy you can also simply do a supercell 
calculation ...

> Am 29.12.2019 um 18:36 schrieb MD Simulation <mdsimula... at gmail.com>:
> What's the difference in the analytic solver and the wavelet solver?  The analytic does not need to be specifically XZ periodic.  Is there any major differences? 
> On Sunday, December 29, 2019 at 11:53:16 AM UTC-5, Matt W wrote:
> Come on! You've only got to swap two columns of numbers!
> I think you can use MT for this as well or there is a dipole correction that you can apply with a fully periodic set up.
> Matt
> On Sunday, December 29, 2019 at 4:08:54 PM UTC, MD Simulation wrote:
> What other solvers can be used for non-periodic?
> Thanks again!
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