[CP2K-user] [CP2K:15552] What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?

Anton S. Lytvynenko anton.s.... at gmail.com
Fri Jun 11 15:26:52 UTC 2021

Dear Don,

I am not sure if I've understood your question correctly, but if I have,
please consider the discussion in the following paper: Phys. Chem. Chem.
Phys., 2018, 20, 8456.



11.06.21 06:38, Dragon Don пише:
> Hi, folks!
> I am trying to calculate adsorption of a charged molecule onto a XY
> peroidic slab(without Z peroidicity). but  i dont know what kind of
> solver should I use. It seems that both MT and ANALYTIC solver can
> work normally in this spin polarized calculation. Then the geo-opt,
> energy as well as the vibration analysis will be further performed for
> the free energy and DOS, etc. Unfortunately, I get stuck here because
> I do not know what the difference is between MT and peroidic standard
> solver, or which one is more reasonable in this condition and why?
> Will the surface dipole be canceled by just adopting XY peroidic
> boundary(XYZ length of box: 14x14x25 ),  or it can only be settled
> with a dipole correction or MT solver. Actually, I try not to use the
> MT solver, because a friend told me a biger box should be used here
> for MT solver. Also i don't know if this MT solver have some effect on
> the further DOS and band structure calculation.
> Looking forward for your advice!
> -Don
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