[CP2K-user] What is the difference if MT solver or ANALYTIC solver is used for XY peroidic boundary?
shin... at gmail.com
Fri Jun 11 03:38:20 UTC 2021
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!
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