[DFTB-Plus-User] Fwd: Two atoms combined together

[Hyuna Kwon]

Hi,

I generated three layers of Mg (0001) surface and put a Cl- anion on the
top of it. I ran optimization using the conjugate gradient method. Only 1st
top layer of the Mg surface and Cl atom were set to move. The result showed
that Cl- was combined with one of the Mg atom (2 atoms are literally
overlapped each other), and I am wondering whether it is an error caused by
a parameter setting.

All of the input files I used are attached.
Thank you in advance.
-----
Best,
Hyuna


-- 
-----
Best,
Hyuna
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12.73510812    0.00000000    0.00000000
0.00000000   11.02891244    0.00000000
0.00000000    0.00000000   40.00000000
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