[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.

Yours,

Anton

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
> -- 
> You received this message because you are subscribed to the Google
> Groups "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send
> an email to cp... at googlegroups.com
> <mailto:cp... at googlegroups.com>.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/71292069-1a0f-40c8-8ed0-7bb5e2ef6262n%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/71292069-1a0f-40c8-8ed0-7bb5e2ef6262n%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210611/eb6934b7/attachment.htm>


More information about the CP2K-user mailing list