optimization of 5 layers Pt(111)_3x3

[Yuke Li]

Dear all,

I use quick step method to optimize 5 layers 3x3 supercell Pt(111)
with a 3x3x1 Monkhorst-Pack grid. The bottom 3 layers are fixed. 
the experimental lattice constant is used. the Pt atoms have been 
simulated with 18 valence electrons and a triple-zeta basis set.
PBE functional is used to calculate exchange-correlation energy.

the result is that the Pt atoms in the top layers get closers where 
distance 
between two Pt can reach 1.3 Angstrom compared to the experimental 
distance 2.8 Angstrom. It's unreasonable. 

Colud you please help me?

Best,
Yuke

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