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

Dragon Don shin... at gmail.com
Fri Jun 11 23:23:11 UTC 2021

Hi Anton,

THANK YOU VERY MUCH, I really appreciate your help. Actually I have read 
this paper before. And it is quite fit my concerns here. But I still do not 
know their difference (MT and ANALYTIC solver). So I am wondering whether 
the dipole effect can be avoided if the XY peroidic boundary is used, or 
must the solver is change to MT meantime. AS I have tried early, both the 
MT solver and the ANALYTIC solver works normally in the XY peroditic 
boundary. Besides, there is no one to tell what is the good or not good for 
these two slovers when doing the band structure/ frequency analysis job.
At last, I'd like to thank you again for your kind help! 

(I wrote back to you for three times, while the google group just do not 
show them, That's so strange, lol!)

在2021年6月11日星期五 UTC+8 下午11:26:58<ant... at gmail.com> 写道:

> 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
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