[CP2K-user] [CP2K:16551] Re: cell optimization strange values of the a, b, c vectors

Marcella Iannuzzi marci.akira at gmail.com
Mon Feb 7 10:03:50 UTC 2022

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 
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.


On Monday, February 7, 2022 at 8:59:00 AM UTC+1 jonathan.... at gmail.com 

> 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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