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<p>Dear Don,</p>
<p>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.</p>
<p>Yours,</p>
<p>Anton<br>
</p>
<div class="moz-cite-prefix">11.06.21 06:38, Dragon Don пише:<br>
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<div>Hi, folks!</div>
<div>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.</div>
<div>Looking forward for your advice!</div>
<div>-Don</div>
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