optimization of 5 layers Pt(111)_3x3

[Yuke Li]

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.

Best,
Yuke


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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