optimization of 5 layers Pt(111)_3x3

Yuke Li yuke... at gmail.com
Wed Feb 7 07:06:09 UTC 2018

Dear Marcella,

the coordinates of Pt atoms are correct by checking carefully.
my cell is hexagonal. I guess the problem is from the hexagonal cell.


在 2018年2月7日星期三 UTC+8上午12:03:24,Marcella Iannuzzi写道:
> 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
> Marcella
> 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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