What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?

[Dragon Don]

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

[Anton S. Lytvynenko]

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:

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[Dragon Don]

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! 

Don

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

[Anton S. Lytvynenko]

Dear Don,

12.06.21 02:23, Dragon Don пише:

> But I still do not know their difference (MT and ANALYTIC solver).

Here I can't tell you anything for sure.

> 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 least, you always can consider some basic system and compare the
results of both methods.

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

You probably replied directly to me rather than to the list. Indeed, it
happens)

Yours,

Anton