optimization of 5 layers Pt(111)_3x3

Marcella Iannuzzi marci... at gmail.com
Tue Feb 6 16:03:24 UTC 2018

Hi Yuke,

my first guess is that the definition of the simulation cell is wrongly 
interpreted by the code and 
it turns out not to be consistent with the Cartesian coordinates.

kind regards

On Tuesday, February 6, 2018 at 12:09:00 PM UTC+1, Yuke Li wrote:
> 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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