[CP2K-user] [CP2K:16552] Re: cell optimization strange values of the a, b, c vectors

[Jonathan Campeggio]

Dear Marcella,
 thank you for your kind reply. I understand your point.
Best regards,
Jonathan

Il giorno lun 7 feb 2022 alle ore 11:03 Marcella Iannuzzi <
marci.akira at gmail.com> ha scritto:

> Dear Jonathan,
>
> You are simulating a bulk system, not a  (111) surface.
> In order to expose a surface, you should add vacuum in the direction
> orthogonal to the surface you want to expose, i.e., you should use a slab
> model.
> The size 3x2x1 is rather small and probably not suitable to simulate the
> Pd(111) surface. Consider to increase the system size or use k-points.
> Even if you do so, you can expect a relaxation of the topmost layers, but
> not a contraction in the lateral directions.
>
> Regards
> Marcella
>
> On Monday, February 7, 2022 at 8:59:00 AM UTC+1 jonathan.... at gmail.com
> wrote:
>
>> At the attention of the CP2K community,
>>
>> I have done a cell optimization for a Pd 111 surface. From the
>> experimental cif I have prepared a 111 unit cell. Then I have translated in
>> the x y z directions of 2 3 1 respectively, using periodic boundary
>> conditions.
>>
>> In the attachment you can find input, output and the coordinates. I
>> expected that the cell would "breath" in the 3 dimensions, while along x it
>> is contracted. Is my idea wrong? Have I done mistakes in the input files.
>>
>> Thank you for your competence and kindness.
>> Jonathan
>>
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