optimization of 5 layers Pt(111)_3x3

[Yuke Li]

Dear Marcella,
I optimize four layer 3 x 2 sqrt(3) Pt(111) supercell. 
the box is orthogonal the result is reasonable. 

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
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180206/2791edb3/attachment.htm>