[ase-users] generate slab from cif file

[Marco Di Gennaro]

Hi all,

I have made one step further in the right direction:
basically I import the cif file and then double it in the z direction,
while leaving 9 layers empty.

cell = ase.io.read('MoS2_mp-2815_computed.cif')
slab = surface( cell, (0,0,1), 2, vacuum=9)

I still need to remove the last 3 layers from my slab object though.
Or alternatively, I want to replicate my cell 1.5 times instead of 2.
Of course this is not possible, what I mean is to go from a 6-layer
primitive cell to a 9-layer supecell.

thanks for answering

m.

On Thu, Apr 27, 2017 at 11:55 AM, Marco Di Gennaro <
m.di.gennaro.bari at gmail.com> wrote:

> Dear Ase users,
>
> I am trying to build a supercell with ase starting form a cif file.
> The primitive cif file contains 6 atoms, aligned in the z direction in an
> hexagonal lattice. The cif file can be downloaded from materialsproject (
> https://materialsproject.org/materials/mp-2815/).
>
> I want to repeat this cell 3 times in the z direction (18 sites in total)
> and then take only 9 atoms on one side and leave therefore 9 empty sites. I
> am trying to use the "cut" function but I am not quite sure this is what I
> want, since I need the empty layers to be there.
>
> thanks,
> marco
>
> -------------
> Marco Di Gennaro,
> Nccr MARVEL - University of Basel
> -------------
>



-- 
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Marco Di Gennaro, Dr.
Nccr MARVEL - University of Basel
Phone +41 61 267 3846
Klingelbergstrasse 80, Office 5.10
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